.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h12 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v9_t94/t94.abi - output file -> t94.abo - root for input files -> t94i - root for output files -> t94o - inpspheads : Reading pseudopotential header in XML form from - /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 2 - mband = 12 mffmem = 1 mkmem = 8 mpw = 87 nfft = 1728 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 6.042 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.257 Mbytes ; DEN or POT disk file : 0.091 Mbytes. ================================================================================ DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 2 - mband = 12 mffmem = 1 mkmem = 8 mpw = 87 nfft = 1728 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 6.042 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.257 Mbytes ; DEN or POT disk file : 0.091 Mbytes. ================================================================================ DATASET 3 : magnetic group, Shubnikov type III Fedorov space group I4 2 2 (# 97); Bravais tI (body-center tetrag.) Magnetic point group 42'2' (# 15) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2 nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 2 - mband = 24 mffmem = 1 mkmem = 8 mpw = 87 nfft = 1728 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 8.378 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.257 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 4 : magnetic group, Shubnikov type III Fedorov space group I4 2 2 (# 97); Bravais tI (body-center tetrag.) Magnetic point group 42'2' (# 15) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2 nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 2 - mband = 24 mffmem = 1 mkmem = 8 mpw = 87 nfft = 1728 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 8.378 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.257 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 5 : magnetic group, Shubnikov type III Fedorov space group I4 2 2 (# 97); Bravais tI (body-center tetrag.) Magnetic point group 42'2' (# 15) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2 nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 2 - mband = 24 mffmem = 1 mkmem = 8 mpw = 87 nfft = 1728 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 8.378 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.257 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 6 : magnetic group, Shubnikov type III Fedorov space group I4 2 2 (# 97); Bravais tI (body-center tetrag.) Magnetic point group 42'2' (# 15) ================================================================================ Values of the parameters that define the memory need for DATASET 6. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2 nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 2 - mband = 24 mffmem = 1 mkmem = 8 mpw = 87 nfft = 1728 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 8.378 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.257 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 7 : magnetic group, Shubnikov type III Fedorov space group F2 2 2 (# 22); Bravais oF (face-center ortho.) Magnetic point group 2'2'2 (# 7) ================================================================================ Values of the parameters that define the memory need for DATASET 7. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2 nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 2 - mband = 24 mffmem = 1 mkmem = 8 mpw = 87 nfft = 1728 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 8.377 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.257 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 4.8000000000E+00 4.8000000000E+00 4.8000000000E+00 Bohr amu 5.58470000E+01 bs_loband1 0 0 bs_loband2 0 0 bs_loband3 0 bs_loband4 0 bs_loband5 0 bs_loband6 0 bs_loband7 0 ecut 1.00000000E+01 Hartree - fftalg 312 getwfk1 0 getwfk2 -1 getwfk3 -1 getwfk4 -1 getwfk5 0 getwfk6 0 getwfk7 0 ixc 11 jdtset 1 2 3 4 5 6 7 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 kptopt 3 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 8.31384388E+00 P mkmem 8 natom 1 nband1 12 nband2 12 nband3 24 nband4 24 nband5 24 nband6 24 nband7 24 ndtset 7 ngfft 12 12 12 ngfftdg 18 18 18 nkpt 8 nspden1 2 nspden2 2 nspden3 4 nspden4 4 nspden5 4 nspden6 4 nspden7 4 nspinor1 1 nspinor2 1 nspinor3 2 nspinor4 2 nspinor5 2 nspinor6 2 nspinor7 2 nsppol1 2 nsppol2 2 nsppol3 1 nsppol4 1 nsppol5 1 nsppol6 1 nsppol7 1 nstep1 26 nstep2 1 nstep3 12 nstep4 1 nstep5 26 nstep6 26 nstep7 26 nsym1 48 nsym2 48 nsym3 8 nsym4 8 nsym5 8 nsym6 8 nsym7 4 ntypat 1 occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 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0 0 -1 1 1 1 -1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0 0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1 symrel3 1 0 0 0 1 0 0 0 1 -1 -1 -1 0 0 1 0 1 0 0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0 0 -1 0 -1 0 0 0 0 -1 1 1 1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 1 1 1 0 0 -1 1 1 1 0 -1 0 symrel4 1 0 0 0 1 0 0 0 1 -1 -1 -1 0 0 1 0 1 0 0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0 0 -1 0 -1 0 0 0 0 -1 1 1 1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 1 1 1 0 0 -1 1 1 1 0 -1 0 symrel5 1 0 0 0 1 0 0 0 1 -1 -1 -1 0 0 1 0 1 0 0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0 1 1 1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 1 1 1 -1 0 0 0 0 -1 -1 0 0 1 1 1 symrel6 1 0 0 0 1 0 0 0 1 -1 -1 -1 0 0 1 0 1 0 0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0 -1 0 0 1 1 1 0 0 -1 0 -1 0 0 0 -1 1 1 1 1 1 1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 symrel7 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tolvrs1 1.00000000E-10 tolvrs2 1.00000000E-10 tolvrs3 1.00000000E-14 tolvrs4 2.00000000E-10 tolvrs5 1.00000000E-10 tolvrs6 1.00000000E-10 tolvrs7 1.00000000E-10 typat 1 useylm 1 wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 znucl 26.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. chkinp: Checking input parameters for consistency, jdtset= 6. chkinp: Checking input parameters for consistency, jdtset= 7. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 1, nkpt: 8, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 87, } cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333 R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333 R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000 Unit cell volume ucvol= 5.5296000E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.15090 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.11531574 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.80687083 mmax= 1500 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1332 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 4.97277064E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 26, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 magn ETOT 1 -123.74613191981 -1.24E+02 1.32E+01 9.73E+01 1.264 ETOT 2 -124.73794523804 -9.92E-01 2.48E-02 9.48E+01 1.997 ETOT 3 -124.34816193828 3.90E-01 2.99E-01 4.41E+00 1.001 ETOT 4 -124.33901861582 9.14E-03 2.77E-02 2.55E-01 0.689 ETOT 5 -124.34341363018 -4.40E-03 8.50E-03 8.25E-01 0.502 ETOT 6 -124.34307864848 3.35E-04 3.27E-03 8.43E-02 0.499 ETOT 7 -124.34271490993 3.64E-04 6.45E-04 1.77E-02 0.486 ETOT 8 -124.34274855986 -3.36E-05 1.01E-04 2.21E-03 0.494 ETOT 9 -124.34275069759 -2.14E-06 1.28E-05 5.10E-04 0.497 ETOT 10 -124.34275167410 -9.77E-07 9.66E-07 1.91E-05 0.496 ETOT 11 -124.34275167151 2.59E-09 2.01E-07 5.40E-07 0.496 ETOT 12 -124.34275166885 2.66E-09 1.20E-08 1.23E-08 0.496 ETOT 13 -124.34275166905 -2.04E-10 7.29E-10 1.49E-08 0.496 ETOT 14 -124.34275166876 2.87E-10 1.10E-10 7.89E-10 0.496 ETOT 15 -124.34275166878 -1.61E-11 6.76E-12 4.37E-11 0.496 At SCF step 15 nres2 = 4.37E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34705042E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34705042E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34705042E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ -2.4000000, 2.4000000, 2.4000000, ] - [ 2.4000000, -2.4000000, 2.4000000, ] - [ 2.4000000, 2.4000000, -2.4000000, ] lattice_lengths: [ 4.15692, 4.15692, 4.15692, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 5.5296000E+01 convergence: {deltae: -1.612E-11, res2: 4.367E-11, residm: 6.763E-12, diffor: null, } etotal : -1.24342752E+02 entropy : 0.00000000E+00 fermie : 4.95501972E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.34705042E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.34705042E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.34705042E-04, ] pressure_GPa: -1.2789E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.11532 7.776106 7.269170 15.045277 0.506936 --------------------------------------------------------------------- Sum: 7.776106 7.269170 15.045277 0.506936 Total magnetization (from the atomic spheres): 0.506936 Total magnetization (exact up - dn): 0.496359 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 8.543859053777048 Compensation charge over fine fft grid = 8.543452300264819 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Spin component 1 -2.30173 0.22433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.22433 0.07125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.68702 0.00000 0.00000 0.05583 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.68702 0.00000 0.00000 0.05583 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.68702 0.00000 0.00000 0.05583 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.05583 0.00000 0.00000 2.99544 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.05583 0.00000 0.00000 2.99544 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.05583 0.00000 0.00000 2.99544 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11468 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11468 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11680 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11468 ... ... only 12 components have been written... Atom # 1 - Spin component 2 -2.28235 0.22140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.22140 0.07172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.66919 0.00000 0.00000 0.04265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.66919 0.00000 0.00000 0.04265 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.66919 0.00000 0.00000 0.04265 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.04265 0.00000 0.00000 3.00863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04265 0.00000 0.00000 3.00863 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.04265 0.00000 0.00000 3.00863 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09898 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09898 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10653 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09898 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: Atom # 1 - Spin component 1 0.99617 -0.03395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.03395 0.81770 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.00517 0.00000 0.00000 -0.00811 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.00517 0.00000 0.00000 -0.00811 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.00517 0.00000 0.00000 -0.00811 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00811 0.00000 0.00000 0.00960 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00811 0.00000 0.00000 0.00960 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00811 0.00000 0.00000 0.00960 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92649 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92649 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.51385 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92649 ... ... only 12 components have been written... Atom # 1 - Spin component 2 0.99652 -0.03101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.03101 0.82311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.00524 0.00000 0.00000 -0.00778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.00524 0.00000 0.00000 -0.00778 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.00524 0.00000 0.00000 -0.00778 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00778 0.00000 0.00000 0.00987 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00778 0.00000 0.00000 0.00987 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00778 0.00000 0.00000 0.00987 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.74134 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.74134 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.50707 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.74134 ... ... only 12 components have been written... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 30.359E-14; max= 67.630E-13 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 4.800000000000 4.800000000000 4.800000000000 bohr = 2.540050601232 2.540050601232 2.540050601232 angstroms prteigrs : about to open file t94o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.49550 Average Vxc (hartree)= -0.53592 Magnetization (Bohr magneton)= 4.96377694E-01 Total spin up = 8.24818885E+00 Total spin down = 7.75181115E+00 Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP: kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.70512 -1.46038 -1.46038 -1.46038 0.36725 0.36725 0.36725 0.52780 0.52780 0.94904 0.94904 0.94904 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN: kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.68375 -1.43981 -1.43981 -1.43981 0.38310 0.38310 0.38310 0.54218 0.54218 0.95886 0.95886 0.95886 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 1.27554745981881E+01 hartree : 1.84904758418666E+01 xc : -3.58747647188565E+00 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 local_psp : -5.24873941307033E+01 spherical_terms : -1.14586367864577E+01 internal : -1.24340779803735E+02 '-kT*entropy' : -1.97615142829722E-03 total_energy : -1.24342755955164E+02 total_energy_eV : -3.38353846250626E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.08395521096659E+01 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 xc_dc : -1.73959781687656E+01 spherical_terms : -8.05202238417672E+00 internal : -1.24340775517352E+02 '-kT*entropy' : -1.97615142829722E-03 total_energy_dc : -1.24342751668780E+02 total_energy_dc_eV : -3.38353834586782E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34705042E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34705042E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34705042E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2789E+01 GPa] - sigma(1 1)= 1.27894617E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.27894617E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.27894617E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 1, nkpt: 8, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 87, } cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333 R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333 R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000 Unit cell volume ucvol= 5.5296000E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.15090 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t94o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 17, nstep: 1, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 magn ETOT 1 -124.34275166877 -1.24E+02 3.06E-14 6.79E-12 0.496 At SCF step 1 nres2 = 6.79E-12 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34702386E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34702386E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34702386E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ -2.4000000, 2.4000000, 2.4000000, ] - [ 2.4000000, -2.4000000, 2.4000000, ] - [ 2.4000000, 2.4000000, -2.4000000, ] lattice_lengths: [ 4.15692, 4.15692, 4.15692, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 5.5296000E+01 convergence: {deltae: -1.243E+02, res2: 6.788E-12, residm: 3.059E-14, diffor: null, } etotal : -1.24342752E+02 entropy : 0.00000000E+00 fermie : 4.95502107E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.34702386E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.34702386E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.34702386E-04, ] pressure_GPa: -1.2789E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.11532 7.776106 7.269170 15.045276 0.506936 --------------------------------------------------------------------- Sum: 7.776106 7.269170 15.045276 0.506936 Total magnetization (from the atomic spheres): 0.506936 Total magnetization (exact up - dn): 0.496359 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 8.543860428676513 Compensation charge over fine fft grid = 8.543451739922356 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Spin component 1 -2.30173 0.22433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.22433 0.07125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.68702 0.00000 0.00000 0.05583 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.68702 0.00000 0.00000 0.05583 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.68702 0.00000 0.00000 0.05583 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.05583 0.00000 0.00000 2.99544 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.05583 0.00000 0.00000 2.99544 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.05583 0.00000 0.00000 2.99544 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11468 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11468 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11680 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11468 ... ... only 12 components have been written... Atom # 1 - Spin component 2 -2.28235 0.22140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.22140 0.07172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.66919 0.00000 0.00000 0.04265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.66919 0.00000 0.00000 0.04265 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.66919 0.00000 0.00000 0.04265 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.04265 0.00000 0.00000 3.00863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04265 0.00000 0.00000 3.00863 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.04265 0.00000 0.00000 3.00863 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09898 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09898 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10653 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09898 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: Atom # 1 - Spin component 1 0.99617 -0.03395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.03395 0.81770 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.00517 0.00000 0.00000 -0.00811 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.00517 0.00000 0.00000 -0.00811 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.00517 0.00000 0.00000 -0.00811 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00811 0.00000 0.00000 0.00960 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00811 0.00000 0.00000 0.00960 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00811 0.00000 0.00000 0.00960 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92649 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92649 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.51385 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92649 ... ... only 12 components have been written... Atom # 1 - Spin component 2 0.99652 -0.03101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.03101 0.82311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.00524 0.00000 0.00000 -0.00778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.00524 0.00000 0.00000 -0.00778 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.00524 0.00000 0.00000 -0.00778 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00778 0.00000 0.00000 0.00987 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00778 0.00000 0.00000 0.00987 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00778 0.00000 0.00000 0.00987 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.74134 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.74134 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.50707 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.74134 ... ... only 12 components have been written... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 51.040E-17; max= 30.594E-15 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 4.800000000000 4.800000000000 4.800000000000 bohr = 2.540050601232 2.540050601232 2.540050601232 angstroms prteigrs : about to open file t94o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.49550 Average Vxc (hartree)= -0.53592 Magnetization (Bohr magneton)= 4.96377515E-01 Total spin up = 8.24818876E+00 Total spin down = 7.75181124E+00 Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP: kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.70512 -1.46038 -1.46038 -1.46038 0.36725 0.36725 0.36725 0.52780 0.52780 0.94904 0.94904 0.94904 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN: kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.68375 -1.43981 -1.43981 -1.43981 0.38310 0.38310 0.38310 0.54218 0.54218 0.95886 0.95886 0.95886 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 1.27554748774445E+01 hartree : 1.84904734692866E+01 xc : -3.58747520480591E+00 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 local_psp : -5.24873908875183E+01 spherical_terms : -1.14586346377437E+01 internal : -1.24340775238080E+02 '-kT*entropy' : -1.97615332077097E-03 total_energy : -1.24342751391401E+02 total_energy_eV : -3.38353833831996E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 2, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.08395505721838E+01 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 xc_dc : -1.73959761798072E+01 spherical_terms : -8.05202590871026E+00 internal : -1.24340775515445E+02 '-kT*entropy' : -1.97615332077097E-03 total_energy_dc : -1.24342751668765E+02 total_energy_dc_eV : -3.38353834586743E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34702386E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34702386E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34702386E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2789E+01 GPa] - sigma(1 1)= 1.27893836E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.27893836E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.27893836E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 1, nkpt: 8, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 87, } cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333 R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333 R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000 Unit cell volume ucvol= 5.5296000E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.15090 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.11531574 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.80687083 mmax= 1500 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1332 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t94o_DS2_WFK _setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 17, nstep: 12, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -124.37174560573 -1.244E+02 2.623E-06 4.084E+00 ETOT 2 -124.37308826135 -1.343E-03 1.069E-05 2.258E+00 ETOT 3 -124.34198643808 3.110E-02 2.258E-02 2.078E-01 ETOT 4 -124.34268924836 -7.028E-04 1.115E-03 1.545E-02 ETOT 5 -124.34273139066 -4.214E-05 6.453E-05 2.729E-03 ETOT 6 -124.34275127650 -1.989E-05 9.564E-06 2.471E-04 ETOT 7 -124.34275143429 -1.578E-07 1.825E-06 4.049E-05 ETOT 8 -124.34275136308 7.120E-08 2.880E-07 2.465E-07 ETOT 9 -124.34275146153 -9.845E-08 5.484E-08 3.898E-08 ETOT 10 -124.34275146179 -2.640E-10 2.575E-08 3.637E-09 ETOT 11 -124.34275146370 -1.905E-09 4.527E-08 8.121E-11 ETOT 12 -124.34275146448 -7.845E-10 2.106E-08 7.016E-12 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34691118E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34691118E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34690964E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 12 was not enough SCF cycles to converge; density residual= 7.016E-12 exceeds tolvrs= 1.000E-14 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ -2.4000000, 2.4000000, 2.4000000, ] - [ 2.4000000, -2.4000000, 2.4000000, ] - [ 2.4000000, 2.4000000, -2.4000000, ] lattice_lengths: [ 4.15692, 4.15692, 4.15692, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 5.5296000E+01 convergence: {deltae: -7.845E-10, res2: 7.016E-12, residm: 2.106E-08, diffor: null, } etotal : -1.24342751E+02 entropy : 0.00000000E+00 fermie : 4.95538583E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.34691118E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.34691118E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.34690964E-04, ] pressure_GPa: -1.2789E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.11532 15.045280 -0.000000 -0.000000 0.506203 --------------------------------------------------------------------- Total magnetization (spheres) -0.000000 -0.000000 0.506203 Total magnetization (exact) -0.000000 -0.000000 0.496232 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 8.543860836417180 Compensation charge over fine fft grid = 8.543452136035990 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: -2.30170 0.22432 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.22432 0.07125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.68700 0.00000 0.00000 0.05581 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.68700 0.00000 0.00000 0.05581 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.68700 0.00000 0.00000 0.05581 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.05581 0.00000 0.00000 2.99546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.05581 0.00000 0.00000 2.99546 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.05581 0.00000 0.00000 2.99546 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11466 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11466 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11678 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11466 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component dwn-dwn === REAL PART: -2.28237 0.22141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.22141 0.07172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.66921 0.00000 0.00000 0.04267 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.66921 0.00000 0.00000 0.04267 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.66921 0.00000 0.00000 0.04267 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.04267 0.00000 0.00000 3.00861 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04267 0.00000 0.00000 3.00861 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.04267 0.00000 0.00000 3.00861 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09900 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09900 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10655 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09900 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component up-dwn === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component dwn-up === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: Atom # 1 - Component dens (n) 1.99269 -0.06495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... -0.06495 1.64084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 2.01041 0.00000 0.00000 -0.01589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 2.01041 0.00000 0.00000 -0.01589 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 2.01041 0.00000 0.00000 -0.01589 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.01589 0.00000 0.00000 0.01946 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.01589 0.00000 0.00000 0.01946 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.01589 0.00000 0.00000 0.01946 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.66783 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.66783 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.02092 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.66783 ... ... only 12 components have been written... Atom # 1 - Component magn (x) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component magn (y) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component magn (z) -0.00034 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00294 -0.00531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00027 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.18494 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.18494 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00647 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.18494 ... ... only 12 components have been written... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 44.070E-11; max= 21.060E-09 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 4.800000000000 4.800000000000 4.800000000000 bohr = 2.540050601232 2.540050601232 2.540050601232 angstroms prteigrs : about to open file t94o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.49554 Average Vxc (hartree)= -0.53592 Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.70509 -2.68378 -1.46037 -1.46037 -1.46036 -1.43983 -1.43983 -1.43983 0.36720 0.36720 0.36721 0.38314 0.38316 0.38316 0.52781 0.52781 0.54217 0.54217 0.94884 0.94884 0.94885 0.95905 0.95906 0.95906 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 1.27554592823850E+01 hartree : 1.84904798020498E+01 xc : -3.58747128988957E+00 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 local_psp : -5.24873993763926E+01 spherical_terms : -1.14586181223728E+01 internal : -1.24340772558964E+02 '-kT*entropy' : -1.97752490335804E-03 total_energy : -1.24342750083867E+02 total_energy_eV : -3.38353830274015E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 3, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.08395168403761E+01 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 xc_dc : -1.73959995724838E+01 spherical_terms : -8.05203467197667E+00 internal : -1.24340773939580E+02 '-kT*entropy' : -1.97752490335804E-03 total_energy_dc : -1.24342751464483E+02 total_energy_dc_eV : -3.38353834030863E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34691118E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34691118E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34690964E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2789E+01 GPa] - sigma(1 1)= 1.27890521E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.27890521E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.27890475E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 1, nkpt: 8, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 87, } cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 3. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333 R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333 R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000 Unit cell volume ucvol= 5.5296000E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.15090 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t94o_DS3_WFK _setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 17, nstep: 1, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 2.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -124.34275146452 -1.243E+02 1.801E-08 1.190E-11 At SCF step 1 nres2 = 1.19E-11 < tolvrs= 2.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34752070E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34752070E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34751878E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ -2.4000000, 2.4000000, 2.4000000, ] - [ 2.4000000, -2.4000000, 2.4000000, ] - [ 2.4000000, 2.4000000, -2.4000000, ] lattice_lengths: [ 4.15692, 4.15692, 4.15692, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 5.5296000E+01 convergence: {deltae: -1.243E+02, res2: 1.190E-11, residm: 1.801E-08, diffor: null, } etotal : -1.24342751E+02 entropy : 0.00000000E+00 fermie : 4.95538345E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.34752070E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.34752070E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.34751878E-04, ] pressure_GPa: -1.2791E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.11532 15.045280 0.000000 0.000000 0.506203 --------------------------------------------------------------------- Total magnetization (spheres) 0.000000 0.000000 0.506203 Total magnetization (exact) -0.000000 -0.000000 0.496232 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 8.543860264570759 Compensation charge over fine fft grid = 8.543453447250405 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: -2.30170 0.22432 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.22432 0.07125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -1.68700 0.00000 0.00000 0.05581 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.68700 0.00000 0.00000 0.05581 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.68700 0.00000 0.00000 0.05581 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.05581 0.00000 0.00000 2.99546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.05581 0.00000 0.00000 2.99546 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.05581 0.00000 0.00000 2.99546 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11466 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11466 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11678 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11466 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component dwn-dwn === REAL PART: -2.28237 0.22141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.22141 0.07172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -1.66921 0.00000 0.00000 0.04267 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.66921 0.00000 0.00000 0.04267 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.66921 0.00000 0.00000 0.04267 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.04267 0.00000 0.00000 3.00861 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04267 0.00000 0.00000 3.00861 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.04267 0.00000 0.00000 3.00861 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09900 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09900 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10655 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09900 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component up-dwn === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component dwn-up === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: Atom # 1 - Component dens (n) 1.99269 -0.06495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... -0.06495 1.64084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 2.01041 0.00000 0.00000 -0.01589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 2.01041 0.00000 0.00000 -0.01589 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 2.01041 0.00000 0.00000 -0.01589 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.01589 0.00000 0.00000 0.01946 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.01589 0.00000 0.00000 0.01946 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.01589 0.00000 0.00000 0.01946 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.66783 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.66783 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.02092 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.66783 ... ... only 12 components have been written... Atom # 1 - Component magn (x) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component magn (y) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component magn (z) -0.00034 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00294 -0.00531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00027 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.18494 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.18494 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00647 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.18494 ... ... only 12 components have been written... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.969E-11; max= 18.013E-09 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 4.800000000000 4.800000000000 4.800000000000 bohr = 2.540050601232 2.540050601232 2.540050601232 angstroms prteigrs : about to open file t94o_DS4_EIG Fermi (or HOMO) energy (hartree) = 0.49554 Average Vxc (hartree)= -0.53592 Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.70509 -2.68378 -1.46037 -1.46037 -1.46037 -1.43983 -1.43983 -1.43983 0.36720 0.36720 0.36721 0.38314 0.38316 0.38316 0.52781 0.52781 0.54217 0.54217 0.94884 0.94884 0.94885 0.95905 0.95906 0.95906 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 1.27554587051706E+01 hartree : 1.84904781869604E+01 xc : -3.58747163208062E+00 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 local_psp : -5.24873970180903E+01 spherical_terms : -1.14586198973539E+01 internal : -1.24340774510137E+02 '-kT*entropy' : -1.97752454197124E-03 total_energy : -1.24342752034679E+02 total_energy_eV : -3.38353835582445E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 4, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.08395203566115E+01 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 xc_dc : -1.73959978487075E+01 spherical_terms : -8.05203287991972E+00 internal : -1.24340773939982E+02 '-kT*entropy' : -1.97752454197124E-03 total_energy_dc : -1.24342751464524E+02 total_energy_dc_eV : -3.38353834030974E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34752070E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34752070E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34751878E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2791E+01 GPa] - sigma(1 1)= 1.27908453E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.27908453E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.27908397E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 1, nkpt: 8, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 87, } cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333 R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333 R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000 Unit cell volume ucvol= 5.5296000E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.15090 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195 ================================================================================ --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 17, nstep: 26, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -122.74104334311 -1.227E+02 2.113E+01 2.039E+01 ETOT 2 -124.33009747714 -1.589E+00 5.620E-02 5.346E+00 ETOT 3 -124.35596121113 -2.586E-02 4.215E-02 2.135E+00 ETOT 4 -124.34094938393 1.501E-02 2.725E-02 1.344E+00 ETOT 5 -124.34177353687 -8.242E-04 5.379E-03 8.875E-02 ETOT 6 -124.34255775170 -7.842E-04 5.048E-04 4.738E-02 ETOT 7 -124.34278921688 -2.315E-04 7.242E-03 3.576E-03 ETOT 8 -124.34275044196 3.877E-05 6.363E-04 1.687E-04 ETOT 9 -124.34275171477 -1.273E-06 1.162E-03 9.265E-05 ETOT 10 -124.34275144947 2.653E-07 5.845E-04 1.047E-06 ETOT 11 -124.34275146562 -1.615E-08 1.701E-04 3.819E-08 ETOT 12 -124.34275146543 1.911E-10 4.944E-05 2.166E-09 ETOT 13 -124.34275146508 3.421E-10 2.428E-05 2.129E-10 ETOT 14 -124.34275146476 3.283E-10 8.450E-06 1.851E-11 At SCF step 14 nres2 = 1.85E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34697020E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34694731E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34694731E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 5, } comment : Summary of ground state results lattice_vectors: - [ -2.4000000, 2.4000000, 2.4000000, ] - [ 2.4000000, -2.4000000, 2.4000000, ] - [ 2.4000000, 2.4000000, -2.4000000, ] lattice_lengths: [ 4.15692, 4.15692, 4.15692, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 5.5296000E+01 convergence: {deltae: 3.283E-10, res2: 1.851E-11, residm: 8.450E-06, diffor: null, } etotal : -1.24342751E+02 entropy : 0.00000000E+00 fermie : 4.95538534E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.34697020E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.34694731E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.34694731E-04, ] pressure_GPa: -1.2789E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.11532 15.045280 0.506203 0.000000 -0.000000 --------------------------------------------------------------------- Total magnetization (spheres) 0.506203 0.000000 -0.000000 Total magnetization (exact) 0.496232 0.000000 -0.000000 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 8.543860441524771 Compensation charge over fine fft grid = 8.543452542984989 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: -2.29204 0.22287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.22287 0.07149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11167 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component dwn-dwn === REAL PART: -2.29204 0.22287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.22287 0.07149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11167 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component up-dwn === REAL PART: -0.00967 0.00146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00146 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00890 0.00000 0.00000 0.00657 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00890 0.00000 0.00000 0.00657 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00890 0.00000 0.00000 0.00657 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00657 0.00000 0.00000 -0.00658 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00657 0.00000 0.00000 -0.00658 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00657 0.00000 0.00000 -0.00658 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00783 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00511 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00783 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component dwn-up === REAL PART: -0.00967 0.00146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00146 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00890 0.00000 0.00000 0.00657 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00890 0.00000 0.00000 0.00657 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00890 0.00000 0.00000 0.00657 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00657 0.00000 0.00000 -0.00658 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00657 0.00000 0.00000 -0.00658 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00657 0.00000 0.00000 -0.00658 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00783 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00511 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00783 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: Atom # 1 - Component dens (n) 1.99269 -0.06495 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.06495 1.64084 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 2.01041 0.00000 0.00000 -0.01589 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 2.01041 0.00000 0.00000 -0.01589 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 2.01041 -0.00000 0.00000 -0.01589 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.01589 0.00000 -0.00000 0.01946 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 -0.01589 0.00000 0.00000 0.01946 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 -0.01589 0.00000 0.00000 0.01946 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.66783 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.66783 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 1.02092 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.66783 ... ... only 12 components have been written... Atom # 1 - Component magn (x) -0.00034 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00294 -0.00531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00033 -0.00000 0.00000 0.00000 -0.00000 ... 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00027 -0.00000 0.00000 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00000 -0.00000 -0.00027 0.00000 0.00000 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.18494 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.18494 0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00647 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.18494 ... ... only 12 components have been written... Atom # 1 - Component magn (y) -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ... ... only 12 components have been written... Atom # 1 - Component magn (z) 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 51.565E-09; max= 84.502E-07 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 9.1090E-31; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 4.800000000000 4.800000000000 4.800000000000 bohr = 2.540050601232 2.540050601232 2.540050601232 angstroms prteigrs : about to open file t94o_DS5_EIG Fermi (or HOMO) energy (hartree) = 0.49554 Average Vxc (hartree)= -0.53592 Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.70509 -2.68378 -1.46037 -1.46037 -1.46036 -1.43983 -1.43983 -1.43983 0.36720 0.36720 0.36721 0.38314 0.38316 0.38316 0.52781 0.52781 0.54217 0.54217 0.94884 0.94884 0.94885 0.95905 0.95906 0.95906 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, } comment : Components of total free energy in Hartree kinetic : 1.27554591171842E+01 hartree : 1.84904805345330E+01 xc : -3.58747168517888E+00 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 local_psp : -5.24874002820058E+01 spherical_terms : -1.14586197796996E+01 internal : -1.24340774949911E+02 '-kT*entropy' : -1.97752545452110E-03 total_energy : -1.24342752475365E+02 total_energy_eV : -3.38353836781612E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 5, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.08395178346832E+01 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 xc_dc : -1.73960001829385E+01 spherical_terms : -8.05203306693642E+00 internal : -1.24340773939302E+02 '-kT*entropy' : -1.97752545452110E-03 total_energy_dc : -1.24342751464756E+02 total_energy_dc_eV : -3.38353834031605E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34697020E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34694731E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34694731E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2789E+01 GPa] - sigma(1 1)= 1.27892257E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.27891584E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.27891584E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 6 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 6, } dimensions: {natom: 1, nkpt: 8, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 87, } cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333 R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333 R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000 Unit cell volume ucvol= 5.5296000E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.15090 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195 ================================================================================ --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 17, nstep: 26, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -122.49603010388 -1.225E+02 2.308E+01 1.890E+01 ETOT 2 -124.33246907468 -1.836E+00 2.271E-01 5.801E+00 ETOT 3 -124.36548645803 -3.302E-02 6.292E-02 2.714E+00 ETOT 4 -124.33953270517 2.595E-02 2.956E-02 1.198E+00 ETOT 5 -124.34191492346 -2.382E-03 8.054E-03 9.795E-02 ETOT 6 -124.34263232419 -7.174E-04 1.012E-03 2.809E-02 ETOT 7 -124.34279696774 -1.646E-04 1.007E-02 5.773E-03 ETOT 8 -124.34275230448 4.466E-05 4.094E-04 3.071E-04 ETOT 9 -124.34275108893 1.216E-06 1.306E-03 5.741E-05 ETOT 10 -124.34275142716 -3.382E-07 3.164E-04 6.680E-06 ETOT 11 -124.34275146959 -4.243E-08 6.921E-04 5.844E-07 ETOT 12 -124.34275145630 1.329E-08 1.623E-04 1.771E-08 ETOT 13 -124.34275146453 -8.232E-09 1.530E-04 1.756E-09 ETOT 14 -124.34275146485 -3.139E-10 4.335E-05 1.344E-10 ETOT 15 -124.34275146470 1.468E-10 3.991E-05 1.238E-11 At SCF step 15 nres2 = 1.24E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34700569E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34699788E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34700569E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 6, } comment : Summary of ground state results lattice_vectors: - [ -2.4000000, 2.4000000, 2.4000000, ] - [ 2.4000000, -2.4000000, 2.4000000, ] - [ 2.4000000, 2.4000000, -2.4000000, ] lattice_lengths: [ 4.15692, 4.15692, 4.15692, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 5.5296000E+01 convergence: {deltae: 1.468E-10, res2: 1.238E-11, residm: 3.991E-05, diffor: null, } etotal : -1.24342751E+02 entropy : 0.00000000E+00 fermie : 4.95538527E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.34700569E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.34699788E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.34700569E-04, ] pressure_GPa: -1.2789E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.11532 15.045280 0.000000 0.506203 -0.000000 --------------------------------------------------------------------- Total magnetization (spheres) 0.000000 0.506203 -0.000000 Total magnetization (exact) 0.000000 0.496232 -0.000000 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 8.543860577703198 Compensation charge over fine fft grid = 8.543452448140217 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: -2.29204 0.22287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.22287 0.07149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11167 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component dwn-dwn === REAL PART: -2.29204 0.22287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.22287 0.07149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11167 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component up-dwn === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... ... only 12 components have been written... === IMAGINARY PART: 0.00966 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00146 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ... 0.00000 0.00000 0.00890 -0.00000 -0.00000 -0.00657 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00890 -0.00000 -0.00000 -0.00657 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00890 -0.00000 -0.00000 -0.00657 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00657 0.00000 0.00000 0.00658 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00657 0.00000 0.00000 0.00658 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00657 0.00000 0.00000 0.00658 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00783 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00783 -0.00000 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00511 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00783 ... ... only 12 components have been written... Atom # 1 - Component dwn-up === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... ... only 12 components have been written... === IMAGINARY PART: -0.00966 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ... 0.00146 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00890 -0.00000 -0.00000 0.00657 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00890 -0.00000 -0.00000 0.00657 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00890 -0.00000 -0.00000 0.00657 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00657 0.00000 0.00000 -0.00658 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00657 0.00000 0.00000 -0.00658 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00657 0.00000 0.00000 -0.00658 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00783 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00783 -0.00000 -0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00511 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00783 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: Atom # 1 - Component dens (n) 1.99269 -0.06495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.06495 1.64084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 2.01041 0.00000 0.00000 -0.01589 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 2.01041 0.00000 0.00000 -0.01589 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 2.01041 -0.00000 0.00000 -0.01589 0.00000 0.00000 0.00000 -0.00000 ... 0.00000 0.00000 -0.01589 0.00000 -0.00000 0.01946 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.01589 0.00000 0.00000 0.01946 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 -0.01589 0.00000 0.00000 0.01946 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.66783 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.66783 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 1.02092 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.66783 ... ... only 12 components have been written... Atom # 1 - Component magn (x) -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ... ... only 12 components have been written... Atom # 1 - Component magn (y) -0.00034 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ... -0.00294 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00033 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00000 -0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00033 -0.00000 0.00000 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ... 0.00000 -0.00000 -0.00000 -0.00033 0.00000 0.00000 -0.00027 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 0.00000 0.00000 -0.00033 -0.00000 0.00000 -0.00027 0.00000 0.00000 0.00000 -0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.18494 0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.18494 0.00000 -0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00647 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.18494 ... ... only 12 components have been written... Atom # 1 - Component magn (z) 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 21.569E-08; max= 39.908E-06 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 4.800000000000 4.800000000000 4.800000000000 bohr = 2.540050601232 2.540050601232 2.540050601232 angstroms prteigrs : about to open file t94o_DS6_EIG Fermi (or HOMO) energy (hartree) = 0.49554 Average Vxc (hartree)= -0.53592 Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.70509 -2.68378 -1.46037 -1.46037 -1.46036 -1.43983 -1.43983 -1.43983 0.36720 0.36720 0.36721 0.38314 0.38316 0.38316 0.52781 0.52781 0.54217 0.54217 0.94884 0.94884 0.94885 0.95905 0.95906 0.95906 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 6, } comment : Components of total free energy in Hartree kinetic : 1.27554593664656E+01 hartree : 1.84904805906938E+01 xc : -3.58747159034803E+00 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 local_psp : -5.24874003894488E+01 spherical_terms : -1.14586202359273E+01 internal : -1.24340775113308E+02 '-kT*entropy' : -1.97752534961031E-03 total_energy : -1.24342752638658E+02 total_energy_eV : -3.38353837225955E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 6, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.08395178777671E+01 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 xc_dc : -1.73960002707994E+01 spherical_terms : -8.05203293604143E+00 internal : -1.24340773939351E+02 '-kT*entropy' : -1.97752534961031E-03 total_energy_dc : -1.24342751464701E+02 total_energy_dc_eV : -3.38353834031455E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34700569E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34699788E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34700569E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2789E+01 GPa] - sigma(1 1)= 1.27893302E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.27893071E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.27893302E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 7 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 7, } dimensions: {natom: 1, nkpt: 8, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 87, } cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333 R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333 R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000 Unit cell volume ucvol= 5.5296000E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 20.000 => boxcut(ratio)= 2.15090 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195 ================================================================================ --- !BeginCycle iteration_state: {dtset: 7, } solver: {iscf: 17, nstep: 26, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -122.63761158338 -1.226E+02 2.166E+01 1.838E+01 ETOT 2 -124.32557862313 -1.688E+00 8.051E-02 5.423E+00 ETOT 3 -124.34797285923 -2.239E-02 3.420E-02 1.617E+00 ETOT 4 -124.34470179963 3.271E-03 2.664E-02 1.695E+00 ETOT 5 -124.34161821636 3.084E-03 9.446E-03 9.088E-02 ETOT 6 -124.34263706885 -1.019E-03 1.386E-03 2.820E-02 ETOT 7 -124.34277163592 -1.346E-04 1.051E-02 3.509E-03 ETOT 8 -124.34275020658 2.143E-05 5.809E-04 9.475E-05 ETOT 9 -124.34275157036 -1.364E-06 1.467E-04 5.599E-05 ETOT 10 -124.34275149351 7.685E-08 9.765E-05 2.876E-07 ETOT 11 -124.34275148019 1.332E-08 4.356E-05 5.190E-08 ETOT 12 -124.34275146065 1.954E-08 2.111E-05 1.372E-08 ETOT 13 -124.34275146220 -1.552E-09 9.580E-06 2.597E-10 ETOT 14 -124.34275146202 1.863E-10 3.995E-06 3.584E-11 At SCF step 14 nres2 = 3.58E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34701260E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34701260E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34704732E-04 sigma(2 1)= -3.45319146E-08 --- !ResultsGS iteration_state: {dtset: 7, } comment : Summary of ground state results lattice_vectors: - [ -2.4000000, 2.4000000, 2.4000000, ] - [ 2.4000000, -2.4000000, 2.4000000, ] - [ 2.4000000, 2.4000000, -2.4000000, ] lattice_lengths: [ 4.15692, 4.15692, 4.15692, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 5.5296000E+01 convergence: {deltae: 1.863E-10, res2: 3.584E-11, residm: 3.995E-06, diffor: null, } etotal : -1.24342751E+02 entropy : 0.00000000E+00 fermie : 4.95538490E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.34701260E-04, -3.45319146E-08, 0.00000000E+00, ] - [ -3.45319146E-08, 4.34701260E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.34704732E-04, ] pressure_GPa: -1.2789E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.11532 15.045280 0.357939 0.357939 -0.000000 --------------------------------------------------------------------- Total magnetization (spheres) 0.357939 0.357939 -0.000000 Total magnetization (exact) 0.350889 0.350889 -0.000000 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 8.543860193862756 Compensation charge over fine fft grid = 8.543452915205592 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: -2.29204 0.22287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.22287 0.07149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.67811 -0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 -0.00000 ... 0.00000 0.00000 0.04924 0.00000 -0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 -0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.11167 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.10683 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component dwn-dwn === REAL PART: -2.29204 0.22287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.22287 0.07149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.67811 0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.67811 -0.00000 0.00000 0.04924 0.00000 0.00000 0.00000 -0.00000 ... 0.00000 0.00000 0.04924 0.00000 -0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 0.04924 0.00000 0.00000 3.00203 0.00000 0.00000 0.00000 -0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10683 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.11167 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.10683 ... ... only 12 components have been written... === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... Atom # 1 - Component up-dwn === REAL PART: -0.00683 0.00103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00103 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00629 0.00000 0.00000 0.00465 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00629 0.00000 0.00000 0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00629 -0.00000 0.00000 0.00465 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00465 0.00000 -0.00000 -0.00465 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00465 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 0.00465 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00554 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00554 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00362 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00554 ... ... only 12 components have been written... === IMAGINARY PART: 0.00683 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ... -0.00103 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00629 -0.00000 -0.00000 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00629 -0.00000 -0.00000 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 0.00000 0.00629 0.00000 -0.00000 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00465 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00465 -0.00000 0.00000 0.00465 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00554 -0.00000 0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00554 -0.00000 -0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00362 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00554 ... ... only 12 components have been written... Atom # 1 - Component dwn-up === REAL PART: -0.00683 0.00103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00103 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00629 0.00000 0.00000 0.00465 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.00629 0.00000 0.00000 0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00629 -0.00000 0.00000 0.00465 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00465 0.00000 -0.00000 -0.00465 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00465 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 0.00465 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00554 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00554 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00362 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00554 ... ... only 12 components have been written... === IMAGINARY PART: -0.00683 0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... 0.00103 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ... 0.00000 0.00000 -0.00629 -0.00000 0.00000 0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00629 -0.00000 -0.00000 0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00629 -0.00000 -0.00000 0.00465 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00465 0.00000 -0.00000 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00465 0.00000 0.00000 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 0.00000 0.00465 0.00000 0.00000 -0.00465 -0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00554 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00554 -0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00362 -0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00554 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: Atom # 1 - Component dens (n) 1.99269 -0.06495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ... -0.06495 1.64084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 2.01041 0.00000 0.00000 -0.01589 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ... 0.00000 0.00000 0.00000 2.01041 0.00000 0.00000 -0.01589 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 2.01041 0.00000 0.00000 -0.01589 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.01589 0.00000 0.00000 0.01946 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.01589 0.00000 0.00000 0.01946 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.01589 -0.00000 0.00000 0.01946 0.00000 -0.00000 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.66783 0.00000 -0.00001 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 1.66783 0.00000 0.00001 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 1.02092 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 1.66783 ... ... only 12 components have been written... Atom # 1 - Component magn (x) -0.00024 -0.00208 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ... -0.00208 -0.00375 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... -0.00000 -0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00023 0.00000 0.00000 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 0.00000 -0.00023 0.00000 0.00000 -0.00019 0.00000 -0.00000 -0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00023 -0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00000 ... -0.00000 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.13078 0.00000 0.00002 0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.13078 -0.00000 -0.00002 ... -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00458 -0.00000 ... 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.13078 ... ... only 12 components have been written... Atom # 1 - Component magn (y) -0.00024 -0.00208 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00208 -0.00375 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.00005 -0.00000 0.00000 -0.00023 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 -0.00005 -0.00000 -0.00000 -0.00023 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 -0.00000 -0.00005 0.00000 -0.00000 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00023 -0.00000 0.00000 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 -0.00023 -0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00000 ... -0.00000 -0.00000 0.00000 -0.00000 -0.00023 -0.00000 0.00000 -0.00019 0.00000 -0.00000 0.00000 0.00000 ... -0.00000 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.13078 0.00000 0.00002 0.00000 ... -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.13078 0.00000 -0.00002 ... -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00458 0.00000 ... -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.13078 ... ... only 12 components have been written... Atom # 1 - Component magn (z) 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ... -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ... -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ... ... only 12 components have been written... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.711E-09; max= 39.949E-07 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 4.800000000000 4.800000000000 4.800000000000 bohr = 2.540050601232 2.540050601232 2.540050601232 angstroms prteigrs : about to open file t94o_DS7_EIG Fermi (or HOMO) energy (hartree) = 0.49554 Average Vxc (hartree)= -0.53592 Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.70509 -2.68378 -1.46037 -1.46037 -1.46036 -1.43983 -1.43983 -1.43983 0.36720 0.36720 0.36721 0.38314 0.38316 0.38316 0.52781 0.52781 0.54217 0.54217 0.94884 0.94884 0.94885 0.95905 0.95906 0.95906 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 7, } comment : Components of total free energy in Hartree kinetic : 1.27554587465053E+01 hartree : 1.84904803900193E+01 xc : -3.58747187242587E+00 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 local_psp : -5.24874000370449E+01 spherical_terms : -1.14586204839558E+01 internal : -1.24340776111645E+02 '-kT*entropy' : -1.97752556323358E-03 total_energy : -1.24342753637208E+02 total_energy_eV : -3.38353839943149E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 7, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.08395185836082E+01 Ewald energy : -9.70462253202573E+01 psp_core : 8.99300246551397E+00 xc_dc : -1.73959999756144E+01 spherical_terms : -8.05203252248654E+00 internal : -1.24340773936452E+02 '-kT*entropy' : -1.97752556323358E-03 total_energy_dc : -1.24342751462016E+02 total_energy_dc_eV : -3.38353834024149E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.34701260E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.34701260E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.34704732E-04 sigma(2 1)= -3.45319146E-08 -Cartesian components of stress tensor (GPa) [Pressure= -1.2789E+01 GPa] - sigma(1 1)= 1.27893505E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.27893505E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.27894526E+01 sigma(2 1)= -1.01596383E-03 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 4.8000000000E+00 4.8000000000E+00 4.8000000000E+00 Bohr amu 5.58470000E+01 bs_loband1 0 0 bs_loband2 0 0 bs_loband3 0 bs_loband4 0 bs_loband5 0 bs_loband6 0 bs_loband7 0 ecut 1.00000000E+01 Hartree etotal1 -1.2434275167E+02 etotal2 -1.2434275167E+02 etotal3 -1.2434275146E+02 etotal4 -1.2434275146E+02 etotal5 -1.2434275146E+02 etotal6 -1.2434275146E+02 etotal7 -1.2434275146E+02 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 getwfk1 0 getwfk2 -1 getwfk3 -1 getwfk4 -1 getwfk5 0 getwfk6 0 getwfk7 0 ixc 11 jdtset 1 2 3 4 5 6 7 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 kptopt 3 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 8.31384388E+00 P mkmem 8 natom 1 nband1 12 nband2 12 nband3 24 nband4 24 nband5 24 nband6 24 nband7 24 ndtset 7 ngfft 12 12 12 ngfftdg 18 18 18 nkpt 8 nspden1 2 nspden2 2 nspden3 4 nspden4 4 nspden5 4 nspden6 4 nspden7 4 nspinor1 1 nspinor2 1 nspinor3 2 nspinor4 2 nspinor5 2 nspinor6 2 nspinor7 2 nsppol1 2 nsppol2 2 nsppol3 1 nsppol4 1 nsppol5 1 nsppol6 1 nsppol7 1 nstep1 26 nstep2 1 nstep3 12 nstep4 1 nstep5 26 nstep6 26 nstep7 26 nsym1 48 nsym2 48 nsym3 8 nsym4 8 nsym5 8 nsym6 8 nsym7 4 ntypat 1 occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000002 0.000002 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.664250 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.664250 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.664250 0.000000 0.000000 0.000000 1.000000 1.000000 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-5.0000000000E-01 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup1 229 spgroup2 229 spgroup3 97 spgroup4 97 spgroup5 97 spgroup6 97 spgroup7 22 spinat1 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00 spinat2 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00 spinat3 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00 spinat4 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00 spinat5 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00 spinat6 0.0000000000E+00 4.0000000000E+00 0.0000000000E+00 spinat7 2.8284271247E+00 2.8284271247E+00 0.0000000000E+00 strten1 4.3470504231E-04 4.3470504231E-04 4.3470504231E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 4.3470238620E-04 4.3470238620E-04 4.3470238620E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 4.3469111757E-04 4.3469111757E-04 4.3469096378E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 4.3475207005E-04 4.3475207005E-04 4.3475187759E-04 0.0000000000E+00 0.0000000000E+00 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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tolvrs1 1.00000000E-10 tolvrs2 1.00000000E-10 tolvrs3 1.00000000E-14 tolvrs4 2.00000000E-10 tolvrs5 1.00000000E-10 tolvrs6 1.00000000E-10 tolvrs7 1.00000000E-10 typat 1 useylm 1 wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 znucl 26.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code. - M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). - Comment: PAW calculations. Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008 - - [2] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [3] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [4] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [5] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 28.1 wall= 28.4 ================================================================================ Calculation completed. .Delivered 32 WARNINGs and 39 COMMENTs to log file. +Overall time at end (sec) : cpu= 28.1 wall= 28.4