.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 12h06 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v7_t76/t76.abi - output file -> t76.abo - root for input files -> t76i - root for output files -> t76o DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-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 = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 1 - mband = 30 mffmem = 1 mkmem = 4 mpw = 89 nfft = 3375 nkpt = 4 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 16 nfftf = 4096 ================================================================================ P This job should need less than 4.380 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.165 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 1 - mband = 30 mffmem = 1 mkmem = 14 mpw = 89 nfft = 3375 nkpt = 14 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 16 nfftf = 4096 ================================================================================ P This job should need less than 4.895 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.572 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 1 - mband = 30 mffmem = 1 mkmem = 14 mpw = 89 nfft = 3375 nkpt = 14 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 16 nfftf = 4096 ================================================================================ P This job should need less than 4.895 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.572 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 18 lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 1 - mband = 30 mffmem = 1 mkmem = 41 mpw = 92 nfft = 3375 nkpt = 41 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 16 nfftf = 4096 ================================================================================ P This job should need less than 6.054 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.729 Mbytes ; DEN or POT disk file : 0.033 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 6.8220000000E+00 6.8220000000E+00 6.8220000000E+00 Bohr amu 6.35460000E+01 chkprim 0 ecut 8.00000000E+00 Hartree - fftalg 312 getden1 0 getden2 -1 getden3 2 getden4 2 getwfk1 0 getwfk2 0 getwfk3 2 getwfk4 0 iatsph3 1 iatsph4 1 iscf1 17 iscf2 17 iscf3 17 iscf4 -2 istwfk1 1 0 0 0 istwfk2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 istwfk3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 istwfk4 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 ixc 7 jdtset 1 2 3 4 kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 3.33333333E-01 -3.33333333E-01 0.00000000E+00 3.33333333E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 3.33333333E-01 -3.33333333E-01 -3.33333333E-01 3.33333333E-01 kpt3 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1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 symrel2 1 0 0 0 1 0 0 0 1 symrel3 1 0 0 0 1 0 0 0 1 symrel4 1 0 0 0 1 0 0 0 1 tnons1 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 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 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 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 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 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 tnons2 0.0000000 0.0000000 0.0000000 tnons3 0.0000000 0.0000000 0.0000000 tnons4 0.0000000 0.0000000 0.0000000 tolwfr 1.00000000E-10 tsmear 3.67490000E-03 Hartree typat 1 useylm 1 wtk1 0.03704 0.29630 0.22222 0.44444 wtk2 0.03704 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 wtk3 0.03704 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 0.07407 wtk4 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 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 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 znucl 29.00000 ================================================================================ 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. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 1, nkpt: 4, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 89, } cutoff_energies: {ecut: 8.0, pawecutdg: 12.0, } electrons: {nelect: 1.90000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67490000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.4110000 3.4110000 0.0000000 G(1)= 0.1465846 0.1465846 -0.1465846 R(2)= 0.0000000 3.4110000 3.4110000 G(2)= -0.1465846 0.1465846 0.1465846 R(3)= 3.4110000 0.0000000 3.4110000 G(3)= 0.1465846 -0.1465846 0.1465846 Unit cell volume ucvol= 7.9373431E+01 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 8.000 => boxcut(ratio)= 2.29100 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 10.497394 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 12.000 => boxcut(ratio)= 2.12700 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Cu_LDA_abinit - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Cu_LDA_abinit - Paw atomic data for element Cu - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1 - 29.00000 19.00000 20070404 znucl, zion, pspdat 7 7 2 0 1445 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw3 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.20631958 3 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1445 , AA= 0.22070E-03 BB= 0.64004E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1440 , AA= 0.22070E-03 BB= 0.64004E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1676 , AA= 0.22070E-03 BB= 0.64004E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 3 Compensation charge density is taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 1.01847678E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 84.333 84.147 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 20, nline: 5, wfoptalg: 10, } tolerances: {tolwfr: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -197.17766875183 -1.972E+02 1.025E+02 3.486E+01 ETOT 2 -198.06676707895 -8.891E-01 4.099E-02 9.223E+00 ETOT 3 -197.83947027414 2.273E-01 7.549E-03 1.403E+01 ETOT 4 -197.52059300735 3.189E-01 7.149E-05 3.711E+00 ETOT 5 -197.44809963501 7.249E-02 8.209E-05 8.929E-01 ETOT 6 -197.42611743320 2.198E-02 5.564E-07 3.744E-03 ETOT 7 -197.42607344971 4.398E-05 9.351E-09 4.906E-04 ETOT 8 -197.42605753690 1.591E-05 1.353E-10 8.842E-05 ETOT 9 -197.42605590079 1.636E-06 8.626E-10 4.767E-06 ETOT 10 -197.42605583210 6.869E-08 3.206E-10 1.957E-07 ETOT 11 -197.42605582932 2.780E-09 8.317E-11 2.907E-08 At SCF step 11 max residual= 8.32E-11 < tolwfr= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.54866924E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.54866924E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.54866924E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.4110000, 3.4110000, 0.0000000, ] - [ 0.0000000, 3.4110000, 3.4110000, ] - [ 3.4110000, 0.0000000, 3.4110000, ] lattice_lengths: [ 4.82388, 4.82388, 4.82388, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.9373431E+01 convergence: {deltae: 2.780E-09, res2: 2.907E-08, residm: 8.317E-11, diffor: null, } etotal : -1.97426056E+02 entropy : 0.00000000E+00 fermie : 1.36205295E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.54866924E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.54866924E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.54866924E-03, ] pressure_GPa: -1.3383E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu] 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 density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.20632 17.92749396 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 14.329454804129382 Compensation charge over fine fft grid = 14.329685499541633 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): -3.61165 0.23352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.23352 0.21601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -2.33596 0.00000 0.00000 0.04838 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -2.33596 0.00000 0.00000 0.04838 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -2.33596 0.00000 0.00000 0.04838 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.04838 0.00000 0.00000 0.03132 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04838 0.00000 0.00000 0.03132 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.04838 0.00000 0.00000 0.03132 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16734 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16734 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16669 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16734 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: 1.99932 -0.00858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00858 1.29317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.99827 0.00000 0.00000 -0.04120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.99827 0.00000 0.00000 -0.04120 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.99827 0.00000 0.00000 -0.04120 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.04120 0.00000 0.00000 1.31818 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.04120 0.00000 0.00000 1.31818 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.04120 0.00000 0.00000 1.31818 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.95202 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.95202 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.97448 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.95202 ... ... only 12 components have been written... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 12.069E-12; max= 83.175E-12 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= 6.822000000000 6.822000000000 6.822000000000 bohr = 3.610046917001 3.610046917001 3.610046917001 angstroms prteigrs : about to open file t76o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.13621 Average Vxc (hartree)= -0.55081 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 30, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -3.77543 -2.32171 -2.32171 -2.32171 -0.13064 0.09912 0.09912 0.09912 0.11798 0.11798 1.04608 1.15547 1.15547 1.15547 1.22050 1.22050 1.22050 1.38206 1.61271 1.61271 1.61271 1.62759 1.62759 2.42497 2.89780 2.89780 2.89780 3.19753 3.19753 3.41819 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 1.99992 1.99992 1.99992 1.98606 1.98606 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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: 1, } comment : Components of total free energy in Hartree kinetic : 6.31962427156234E+00 hartree : 2.57465927135699E+01 xc : -1.36913857690696E+01 Ewald energy : -1.21308649131859E+02 psp_core : 1.28314572079917E+01 local_psp : -6.66720992207778E+01 spherical_terms : -4.06497676071532E+01 internal : -1.97424227535736E+02 '-kT*entropy' : -1.83459720046191E-03 total_energy : -1.97426062132937E+02 total_energy_eV : -5.37223636066755E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : -2.05637137985972E+01 Ewald energy : -1.21308649131859E+02 psp_core : 1.28314572079917E+01 xc_dc : -2.14546568829339E+01 spherical_terms : -4.69286586267251E+01 internal : -1.97424221232124E+02 '-kT*entropy' : -1.83459720046191E-03 total_energy_dc : -1.97426055829324E+02 total_energy_dc_eV : -5.37223618913754E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.54866924E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.54866924E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.54866924E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.3383E+02 GPa] - sigma(1 1)= 1.33826447E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.33826447E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.33826447E+02 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: 14, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 89, } cutoff_energies: {ecut: 8.0, pawecutdg: 12.0, } electrons: {nelect: 1.90000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67490000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... mkfilename : getden/=0, take file _DEN from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.4110000 3.4110000 0.0000000 G(1)= 0.1465846 0.1465846 -0.1465846 R(2)= 0.0000000 3.4110000 3.4110000 G(2)= -0.1465846 0.1465846 0.1465846 R(3)= 3.4110000 0.0000000 3.4110000 G(3)= 0.1465846 -0.1465846 0.1465846 Unit cell volume ucvol= 7.9373431E+01 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 8.000 => boxcut(ratio)= 2.29100 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 10.497394 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 12.000 => boxcut(ratio)= 2.12700 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 84.333 84.147 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 17, nstep: 20, nline: 3, wfoptalg: 10, } tolerances: {tolwfr: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -197.38187340583 -1.974E+02 9.506E-01 3.538E-03 ETOT 2 -197.42670689482 -4.483E-02 6.910E-03 2.244E-02 ETOT 3 -197.42608158214 6.253E-04 6.137E-04 1.058E-03 ETOT 4 -197.42606644970 1.513E-05 1.667E-04 4.438E-04 ETOT 5 -197.42606109249 5.357E-06 6.266E-05 2.205E-04 ETOT 6 -197.42605866910 2.423E-06 1.384E-05 1.190E-04 ETOT 7 -197.42605757293 1.096E-06 5.056E-06 7.311E-05 ETOT 8 -197.42605759104 -1.812E-08 1.097E-06 7.386E-05 ETOT 9 -197.42605724627 3.448E-07 4.132E-07 5.945E-05 ETOT 10 -197.42605582872 1.418E-06 1.052E-07 7.044E-10 ETOT 11 -197.42605582871 1.108E-11 3.044E-08 5.481E-11 ETOT 12 -197.42605582871 -1.990E-13 8.079E-09 4.088E-11 ETOT 13 -197.42605582871 4.547E-13 2.333E-09 2.096E-11 ETOT 14 -197.42605582871 -5.684E-14 6.227E-10 2.088E-11 ETOT 15 -197.42605582871 2.842E-14 1.797E-10 2.358E-11 ETOT 16 -197.42605582871 4.263E-13 9.971E-11 2.006E-14 At SCF step 16 max residual= 9.97E-11 < tolwfr= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.55055743E-03 sigma(3 2)= 3.52105817E-10 sigma(2 2)= 4.55052797E-03 sigma(3 1)= -6.46069595E-08 sigma(3 3)= 4.55051239E-03 sigma(2 1)= -5.19839771E-08 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 3.4110000, 3.4110000, 0.0000000, ] - [ 0.0000000, 3.4110000, 3.4110000, ] - [ 3.4110000, 0.0000000, 3.4110000, ] lattice_lengths: [ 4.82388, 4.82388, 4.82388, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.9373431E+01 convergence: {deltae: 4.263E-13, res2: 2.006E-14, residm: 9.971E-11, diffor: null, } etotal : -1.97426056E+02 entropy : 0.00000000E+00 fermie : 1.36195627E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.55055743E-03, -5.19839771E-08, -6.46069595E-08, ] - [ -5.19839771E-08, 4.55052797E-03, 3.52105817E-10, ] - [ -6.46069595E-08, 3.52105817E-10, 4.55051239E-03, ] pressure_GPa: -1.3388E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu] 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 density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.20632 17.92752377 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 14.329426767002996 Compensation charge over fine fft grid = 14.329751666327599 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): -3.61166 0.23352 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... 0.23352 0.21601 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -2.33597 0.00000 -0.00000 0.04838 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00000 -0.00000 0.00000 -2.33597 -0.00000 -0.00000 0.04838 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... -0.00000 0.00000 -0.00000 -0.00000 -2.33597 0.00000 0.00000 0.04838 0.00000 -0.00000 0.00000 -0.00000 ... -0.00000 0.00000 0.04838 -0.00000 0.00000 0.03132 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.04838 0.00000 0.00000 0.03132 0.00000 0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.04838 -0.00000 0.00000 0.03132 -0.00000 0.00000 -0.00000 0.00000 ... -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.16735 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.16735 0.00000 -0.00000 ... -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.16670 -0.00000 ... -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.16735 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: 1.99932 -0.00858 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00858 1.29315 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 1.99827 0.00000 -0.00000 -0.04120 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 1.99827 -0.00000 0.00000 -0.04120 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 1.99827 -0.00000 -0.00000 -0.04120 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00000 -0.00000 -0.04120 0.00000 -0.00000 1.31814 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.04120 -0.00000 0.00000 1.31814 0.00000 -0.00000 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.04120 0.00000 0.00000 1.31814 -0.00000 -0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 1.95203 0.00000 -0.00000 -0.00000 ... -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.95203 -0.00000 0.00000 ... -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 1.97448 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.95203 ... ... only 12 components have been written... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 34.301E-12; max= 99.707E-12 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.1718E-05; max dE/dt= 1.6135E-05; dE/dt below (all hartree) 1 -0.000006890511 -0.000010205489 0.000016134608 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 -2.851E-06 4.871E-06 -1.879E-06 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.466E-04 2.505E-04 -9.663E-05 e/A length scales= 6.822000000000 6.822000000000 6.822000000000 bohr = 3.610046917001 3.610046917001 3.610046917001 angstroms prteigrs : about to open file t76o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.13620 Average Vxc (hartree)= -0.55081 Eigenvalues (hartree) for nkpt= 14 k points: kpt# 1, nband= 30, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -3.77544 -2.32172 -2.32172 -2.32172 -0.13064 0.09911 0.09911 0.09911 0.11797 0.11797 1.04608 1.15547 1.15547 1.15547 1.22050 1.22050 1.22050 1.38206 1.61271 1.61271 1.61271 1.62759 1.62759 2.42497 2.89780 2.89780 2.89780 3.19753 3.19753 3.41819 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 1.99992 1.99992 1.99992 1.98606 1.98606 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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: 2, } comment : Components of total free energy in Hartree kinetic : 6.31959145201383E+00 hartree : 2.57464895364197E+01 xc : -1.36913700676254E+01 Ewald energy : -1.21308649131859E+02 psp_core : 1.28314572079917E+01 local_psp : -6.66719661566423E+01 spherical_terms : -4.06497740936898E+01 internal : -1.97424221253392E+02 '-kT*entropy' : -1.83453984176324E-03 total_energy : -1.97426055793234E+02 total_energy_eV : -5.37223618815545E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 2, } comment : '"Double-counting" decomposition of free energy' band_energy : -2.05639074938343E+01 Ewald energy : -1.21308649131859E+02 psp_core : 1.28314572079917E+01 xc_dc : -2.14545587695808E+01 spherical_terms : -4.69285631015856E+01 internal : -1.97424221288868E+02 '-kT*entropy' : -1.83453984176324E-03 total_energy_dc : -1.97426055828710E+02 total_energy_dc_eV : -5.37223618912082E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.55055743E-03 sigma(3 2)= 3.52105817E-10 sigma(2 2)= 4.55052797E-03 sigma(3 1)= -6.46069595E-08 sigma(3 3)= 4.55051239E-03 sigma(2 1)= -5.19839771E-08 -Cartesian components of stress tensor (GPa) [Pressure= -1.3388E+02 GPa] - sigma(1 1)= 1.33881999E+02 sigma(3 2)= 1.03593090E-05 - sigma(2 2)= 1.33881133E+02 sigma(3 1)= -1.90080205E-03 - sigma(3 3)= 1.33880674E+02 sigma(2 1)= -1.52942115E-03 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 1, nkpt: 14, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 89, } cutoff_energies: {ecut: 8.0, pawecutdg: 12.0, } electrons: {nelect: 1.90000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67490000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. mkfilename : getden/=0, take file _DEN from output of DATASET 2. Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.4110000 3.4110000 0.0000000 G(1)= 0.1465846 0.1465846 -0.1465846 R(2)= 0.0000000 3.4110000 3.4110000 G(2)= -0.1465846 0.1465846 0.1465846 R(3)= 3.4110000 0.0000000 3.4110000 G(3)= 0.1465846 -0.1465846 0.1465846 Unit cell volume ucvol= 7.9373431E+01 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 8.000 => boxcut(ratio)= 2.29100 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 10.497394 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 12.000 => boxcut(ratio)= 2.12700 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS2_WFK _setup2: Arith. and geom. avg. npw (full set) are 84.333 84.147 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 17, nstep: 20, nline: 5, wfoptalg: 10, } tolerances: {tolwfr: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -197.42605582871 -1.974E+02 9.959E-11 1.248E-13 At SCF step 1 max residual= 9.96E-11 < tolwfr= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.55056227E-03 sigma(3 2)= 2.74135352E-10 sigma(2 2)= 4.55053309E-03 sigma(3 1)= -6.43545364E-08 sigma(3 3)= 4.55051786E-03 sigma(2 1)= -5.17762385E-08 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 3.4110000, 3.4110000, 0.0000000, ] - [ 0.0000000, 3.4110000, 3.4110000, ] - [ 3.4110000, 0.0000000, 3.4110000, ] lattice_lengths: [ 4.82388, 4.82388, 4.82388, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.9373431E+01 convergence: {deltae: -1.974E+02, res2: 1.248E-13, residm: 9.959E-11, diffor: null, } etotal : -1.97426056E+02 entropy : 0.00000000E+00 fermie : 1.36195598E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.55056227E-03, -5.17762385E-08, -6.43545364E-08, ] - [ -5.17762385E-08, 4.55053309E-03, 2.74135352E-10, ] - [ -6.43545364E-08, 2.74135352E-10, 4.55051786E-03, ] pressure_GPa: -1.3388E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu] 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 density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.20632 17.92752387 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 14.329426716295682 Compensation charge over fine fft grid = 14.329751861839624 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): -3.61166 0.23352 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... 0.23352 0.21601 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -2.33597 0.00000 -0.00000 0.04838 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00000 -0.00000 0.00000 -2.33597 -0.00000 -0.00000 0.04838 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... -0.00000 0.00000 -0.00000 -0.00000 -2.33597 0.00000 0.00000 0.04838 0.00000 -0.00000 0.00000 -0.00000 ... -0.00000 0.00000 0.04838 -0.00000 0.00000 0.03132 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.04838 0.00000 0.00000 0.03132 0.00000 0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.04838 -0.00000 0.00000 0.03132 -0.00000 0.00000 -0.00000 0.00000 ... -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.16735 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.16735 0.00000 -0.00000 ... -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.16670 -0.00000 ... -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.16735 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: 1.99932 -0.00858 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00858 1.29315 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 1.99827 0.00000 -0.00000 -0.04120 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 1.99827 -0.00000 0.00000 -0.04120 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 1.99827 -0.00000 -0.00000 -0.04120 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00000 -0.00000 -0.04120 0.00000 -0.00000 1.31814 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.04120 -0.00000 0.00000 1.31814 0.00000 -0.00000 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.04120 0.00000 0.00000 1.31814 -0.00000 -0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 1.95203 0.00000 -0.00000 -0.00000 ... -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.95203 -0.00000 0.00000 ... -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 1.97448 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.95203 ... ... only 12 components have been written... ====================================================================================== == Start computation of Projected Local Orbitals Wannier functions == 2 == Lower and upper values of the selected bands 5 10 == Number of atoms 1 == Atoms selected 1 == Nb of angular momenta used for each atom 1 == Value of the angular momenta for atom 1 is : 2 == Value of the projectors for atom 1 is : 5 == For each k-point of the path, gives the eigenvalues (in eV) of the Hamiltonian in the Wannier basis (The band structure is shifted by fermie = 3.7060 eV ) Wannier band structure for atom 1 1 -1.009 -1.009 -1.009 -0.496 -0.496 2 -2.023 -1.255 -1.255 -0.361 -0.361 3 -2.023 -1.255 -1.255 -0.361 -0.361 4 -2.353 -1.795 -0.434 -0.434 -0.301 5 -2.319 -1.555 -0.720 -0.639 -0.358 6 -2.023 -1.255 -1.255 -0.361 -0.361 7 -2.353 -1.795 -0.434 -0.434 -0.301 8 -2.319 -1.555 -0.720 -0.639 -0.358 9 -2.353 -1.795 -0.434 -0.434 -0.301 10 -2.023 -1.255 -1.255 -0.361 -0.361 11 -2.319 -1.555 -0.720 -0.639 -0.358 12 -2.319 -1.555 -0.720 -0.639 -0.358 13 -2.319 -1.555 -0.720 -0.639 -0.358 14 -2.319 -1.555 -0.720 -0.639 -0.358 Print the psichi coefficients in data.plowann ====================================================================== Calculating and writing out Kohn-Sham electronic Structure file Using conjugate gradient wavefunctions and energies (kssform=3) number of Gamma centered plane waves 135 number of Gamma centered shells 135 number of bands 2 maximum angular momentum components 3 Conjugate gradient eigenvalues k eigenvalues [Hartree] 1 -3.7754 -2.3217 2 -3.7750 -2.3252 3 -3.7750 -2.3252 4 -3.7748 -2.3252 5 -3.7747 -2.3251 6 -3.7750 -2.3252 7 -3.7748 -2.3252 8 -3.7747 -2.3251 9 -3.7748 -2.3252 10 -3.7750 -2.3252 11 -3.7747 -2.3251 12 -3.7747 -2.3251 13 -3.7747 -2.3251 14 -3.7747 -2.3251 Test on the normalization of the wavefunctions min sum_G |a(n,k,G)| = 1.000000 max sum_G |a(n,k,G)| = 1.000000 Test on the orthogonalization of the wavefunctions min sum_G a(n,k,G)a(n',k,G) = 0.000000 max sum_G a(n,k,G)a(n',k,G) = 0.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 34.091E-12; max= 99.589E-12 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.1720E-05; max dE/dt= 1.6137E-05; dE/dt below (all hartree) 1 -0.000006890868 -0.000010207335 0.000016137127 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 -2.852E-06 4.872E-06 -1.879E-06 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.466E-04 2.505E-04 -9.664E-05 e/A length scales= 6.822000000000 6.822000000000 6.822000000000 bohr = 3.610046917001 3.610046917001 3.610046917001 angstroms prteigrs : about to open file t76o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.13620 Average Vxc (hartree)= -0.55081 Eigenvalues (hartree) for nkpt= 14 k points: kpt# 1, nband= 30, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -3.77544 -2.32172 -2.32172 -2.32172 -0.13064 0.09911 0.09911 0.09911 0.11797 0.11797 1.04608 1.15547 1.15547 1.15547 1.22050 1.22050 1.22050 1.38206 1.61271 1.61271 1.61271 1.62759 1.62759 2.42497 2.89780 2.89780 2.89780 3.19753 3.19753 3.41819 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 1.99992 1.99992 1.99992 1.98606 1.98606 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 : 6.31959136283403E+00 hartree : 2.57464893441931E+01 xc : -1.36913700398613E+01 Ewald energy : -1.21308649131859E+02 psp_core : 1.28314572079917E+01 local_psp : -6.66719659063815E+01 spherical_terms : -4.06497742149651E+01 internal : -1.97424221378049E+02 '-kT*entropy' : -1.83453969282416E-03 total_energy : -1.97426055917741E+02 total_energy_eV : -5.37223619154349E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 3, } comment : '"Double-counting" decomposition of free energy' band_energy : -2.05639080708360E+01 Ewald energy : -1.21308649131859E+02 psp_core : 1.28314572079917E+01 xc_dc : -2.14545585863169E+01 spherical_terms : -4.69285627079967E+01 internal : -1.97424221289017E+02 '-kT*entropy' : -1.83453969282416E-03 total_energy_dc : -1.97426055828710E+02 total_energy_dc_eV : -5.37223618912082E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.55056227E-03 sigma(3 2)= 2.74135352E-10 sigma(2 2)= 4.55053309E-03 sigma(3 1)= -6.43545364E-08 sigma(3 3)= 4.55051786E-03 sigma(2 1)= -5.17762385E-08 -Cartesian components of stress tensor (GPa) [Pressure= -1.3388E+02 GPa] - sigma(1 1)= 1.33882142E+02 sigma(3 2)= 8.06533915E-06 - sigma(2 2)= 1.33881283E+02 sigma(3 1)= -1.89337551E-03 - sigma(3 3)= 1.33880835E+02 sigma(2 1)= -1.52330927E-03 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 1, nkpt: 41, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, } cutoff_energies: {ecut: 8.0, pawecutdg: 12.0, } electrons: {nelect: 1.90000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67490000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getden/=0, take file _DEN from output of DATASET 2. Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.4110000 3.4110000 0.0000000 G(1)= 0.1465846 0.1465846 -0.1465846 R(2)= 0.0000000 3.4110000 3.4110000 G(2)= -0.1465846 0.1465846 0.1465846 R(3)= 3.4110000 0.0000000 3.4110000 G(3)= 0.1465846 -0.1465846 0.1465846 Unit cell volume ucvol= 7.9373431E+01 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 8.000 => boxcut(ratio)= 2.29100 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 10.497394 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 12.000 => boxcut(ratio)= 2.12700 -------------------------------------------------------------------------------- ================================================================================ prteigrs : about to open file t76o_DS4_EIG Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 1.29E-11 2.56E-11 1.48E-11 2.48E-11 4.14E-11 1.12E-11 3.84E-12 1.94E-12 4.40E-12 1.80E-12 9.58E-12 7.85E-12 2.80E-12 2.10E-12 6.17E-13 3.43E-12 1.02E-11 4.17E-12 1.36E-11 5.10E-12 3.71E-11 8.74E-12 6.71E-11 3.72E-12 9.25E-12 6.95E-12 1.15E-11 5.45E-11 5.10E-11 6.06E-11 -3.7754E+00 -2.3217E+00 -2.3217E+00 -2.3217E+00 -1.3064E-01 9.9108E-02 9.9108E-02 9.9108E-02 1.1797E-01 1.1797E-01 1.0461E+00 1.1555E+00 1.1555E+00 1.1555E+00 1.2205E+00 1.2205E+00 1.2205E+00 1.3821E+00 1.6127E+00 1.6127E+00 1.6127E+00 1.6276E+00 1.6276E+00 2.4250E+00 2.8978E+00 2.8978E+00 2.8978E+00 3.1975E+00 3.1975E+00 3.4182E+00 Non-SCF case, kpt 2 ( 0.00000 0.05000 0.05000), residuals and eigenvalues= 1.94E-11 3.67E-12 5.57E-12 5.33E-11 1.77E-11 6.47E-12 4.82E-11 3.14E-11 4.97E-11 3.85E-11 3.59E-11 9.50E-13 1.99E-11 1.28E-12 7.76E-11 5.95E-11 7.28E-12 8.77E-12 1.55E-12 1.15E-12 9.85E-11 1.32E-11 3.76E-11 1.70E-11 9.27E-11 3.37E-11 4.04E-11 3.25E-11 2.03E-07 4.59E-06 -3.7754E+00 -2.3221E+00 -2.3221E+00 -2.3221E+00 -1.2624E-01 8.6763E-02 8.8970E-02 8.8970E-02 1.1480E-01 1.1594E-01 1.0286E+00 1.1031E+00 1.1031E+00 1.1346E+00 1.2450E+00 1.2720E+00 1.2720E+00 1.3980E+00 1.4950E+00 1.6167E+00 1.6167E+00 1.6264E+00 1.7438E+00 2.4394E+00 2.8311E+00 2.8732E+00 2.8732E+00 3.1663E+00 3.2607E+00 3.3397E+00 Non-SCF case, kpt 3 ( 0.00000 0.10000 0.10000), residuals and eigenvalues= 2.51E-11 1.54E-11 7.01E-11 3.93E-12 2.24E-11 2.44E-11 9.45E-12 3.67E-11 8.78E-11 3.89E-11 2.88E-11 8.20E-11 9.77E-11 8.04E-11 1.49E-11 6.67E-13 2.35E-11 1.87E-11 5.14E-11 2.67E-11 1.71E-11 1.38E-12 5.80E-11 5.65E-11 1.95E-11 1.24E-11 3.59E-11 8.43E-11 4.81E-08 1.15E-07 -3.7754E+00 -2.3226E+00 -2.3223E+00 -2.3223E+00 -1.1320E-01 8.2491E-02 8.8912E-02 8.8912E-02 1.0801E-01 1.1684E-01 9.9419E-01 1.0321E+00 1.0321E+00 1.0891E+00 1.3080E+00 1.3329E+00 1.3474E+00 1.3474E+00 1.4903E+00 1.6316E+00 1.6433E+00 1.6433E+00 1.8638E+00 2.4856E+00 2.7203E+00 2.8280E+00 2.8280E+00 3.0742E+00 3.2774E+00 3.2774E+00 Non-SCF case, kpt 4 ( 0.00000 0.15000 0.15000), residuals and eigenvalues= 3.79E-12 2.45E-11 9.55E-12 1.54E-11 1.95E-11 8.26E-12 7.85E-11 4.00E-11 9.80E-11 2.89E-12 9.41E-12 1.24E-11 8.22E-12 1.50E-11 2.23E-12 3.67E-11 2.33E-11 3.39E-12 9.04E-11 2.19E-11 5.34E-12 1.43E-11 2.35E-12 8.54E-11 1.14E-11 3.80E-11 1.74E-11 6.25E-11 7.52E-09 2.99E-07 -3.7753E+00 -2.3231E+00 -2.3224E+00 -2.3224E+00 -9.2005E-02 7.6448E-02 9.3070E-02 9.3070E-02 1.0325E-01 1.1893E-01 9.5905E-01 9.6356E-01 9.6356E-01 1.0357E+00 1.2191E+00 1.3904E+00 1.4247E+00 1.4247E+00 1.5607E+00 1.6416E+00 1.6881E+00 1.6881E+00 1.9747E+00 2.5596E+00 2.6042E+00 2.7534E+00 2.7534E+00 2.9797E+00 3.2457E+00 3.2457E+00 Non-SCF case, kpt 5 ( 0.00000 0.20000 0.20000), residuals and eigenvalues= 2.71E-12 2.01E-11 1.17E-11 6.36E-12 1.15E-11 1.62E-12 2.38E-12 2.34E-11 9.86E-11 5.78E-11 4.44E-11 6.64E-11 3.85E-12 1.96E-12 1.22E-12 1.68E-12 7.13E-11 1.73E-12 4.91E-11 1.32E-11 3.10E-12 2.79E-12 1.51E-11 5.74E-11 3.85E-11 5.64E-11 4.71E-11 8.06E-11 4.30E-07 1.84E-05 -3.7752E+00 -2.3237E+00 -2.3228E+00 -2.3228E+00 -6.3777E-02 6.9227E-02 9.7928E-02 9.7928E-02 9.9623E-02 1.1772E-01 8.9887E-01 8.9887E-01 9.2828E-01 9.7000E-01 1.1227E+00 1.4865E+00 1.5016E+00 1.5016E+00 1.6391E+00 1.6510E+00 1.7504E+00 1.7504E+00 2.0738E+00 2.4913E+00 2.6504E+00 2.6575E+00 2.6575E+00 2.8963E+00 3.2195E+00 3.2196E+00 Non-SCF case, kpt 6 ( 0.00000 0.25000 0.25000), residuals and eigenvalues= 5.62E-12 9.99E-12 1.05E-11 4.12E-12 1.50E-11 2.24E-11 1.51E-11 2.35E-12 1.70E-11 2.37E-11 5.62E-11 1.46E-11 4.56E-11 9.81E-12 4.43E-12 2.95E-11 2.00E-11 7.96E-11 2.62E-11 1.07E-11 4.41E-12 1.53E-11 7.43E-11 1.09E-11 6.92E-11 2.29E-11 1.10E-11 5.14E-11 1.64E-10 3.95E-04 -3.7750E+00 -2.3243E+00 -2.3231E+00 -2.3231E+00 -3.1464E-02 6.1545E-02 9.8348E-02 1.0565E-01 1.0565E-01 1.2047E-01 8.4102E-01 8.4102E-01 8.8250E-01 9.0297E-01 1.0599E+00 1.5783E+00 1.5783E+00 1.5942E+00 1.6690E+00 1.7136E+00 1.8290E+00 1.8290E+00 2.1661E+00 2.3863E+00 2.5526E+00 2.5526E+00 2.6990E+00 2.8876E+00 3.1430E+00 3.1460E+00 Non-SCF case, kpt 7 ( 0.00000 0.30000 0.30000), residuals and eigenvalues= 6.91E-12 1.76E-11 2.76E-11 1.34E-12 6.20E-12 1.07E-11 1.85E-11 5.09E-12 1.97E-11 1.14E-11 1.91E-11 2.47E-11 3.55E-12 6.08E-12 1.56E-12 7.57E-12 9.43E-13 2.18E-12 6.64E-12 8.40E-12 4.28E-12 1.30E-11 2.71E-11 2.68E-11 6.80E-11 5.72E-11 3.93E-11 5.23E-11 1.47E-10 7.32E-11 -3.7749E+00 -2.3249E+00 -2.3233E+00 -2.3233E+00 -1.8380E-03 5.4145E-02 1.0796E-01 1.1434E-01 1.1434E-01 1.2333E-01 7.8167E-01 7.9055E-01 7.9055E-01 8.8309E-01 1.0242E+00 1.6564E+00 1.6564E+00 1.6908E+00 1.7123E+00 1.7817E+00 1.9213E+00 1.9213E+00 2.2419E+00 2.2914E+00 2.4452E+00 2.4452E+00 2.6809E+00 2.9860E+00 2.9882E+00 3.0059E+00 Non-SCF case, kpt 8 ( 0.00000 0.35000 0.35000), residuals and eigenvalues= 4.38E-11 3.00E-12 1.12E-11 6.67E-12 6.84E-11 1.78E-11 4.96E-11 6.73E-12 4.27E-11 5.95E-12 8.53E-12 6.48E-11 6.83E-12 1.43E-11 1.72E-11 3.19E-12 8.73E-12 8.45E-12 1.31E-11 4.55E-11 1.96E-11 1.70E-11 5.20E-12 1.73E-11 2.80E-11 6.48E-12 1.16E-11 3.25E-11 2.86E-11 9.06E-11 -3.7748E+00 -2.3253E+00 -2.3235E+00 -2.3235E+00 1.5753E-02 4.7724E-02 1.2315E-01 1.2315E-01 1.2597E-01 1.3756E-01 6.8032E-01 7.4892E-01 7.4892E-01 8.6826E-01 1.0034E+00 1.7155E+00 1.7373E+00 1.7373E+00 1.8403E+00 1.8417E+00 2.0237E+00 2.0237E+00 2.2088E+00 2.2809E+00 2.3400E+00 2.3400E+00 2.6912E+00 2.8095E+00 2.8546E+00 2.8546E+00 Non-SCF case, kpt 9 ( 0.00000 0.40000 0.40000), residuals and eigenvalues= 3.30E-11 8.49E-12 3.17E-11 4.46E-12 8.64E-11 2.72E-12 6.99E-11 5.98E-11 6.13E-11 5.25E-12 3.68E-12 5.36E-11 3.88E-12 4.63E-12 4.66E-11 3.10E-11 2.01E-12 2.26E-12 4.11E-11 3.14E-12 6.06E-12 3.45E-12 8.61E-12 7.52E-11 6.28E-12 5.91E-11 3.06E-11 6.62E-11 1.81E-11 2.78E-11 -3.7747E+00 -2.3258E+00 -2.3238E+00 -2.3238E+00 2.0788E-02 4.1177E-02 1.2810E-01 1.2863E-01 1.2863E-01 1.8466E-01 5.8614E-01 7.1736E-01 7.1736E-01 8.5803E-01 9.9135E-01 1.7406E+00 1.8216E+00 1.8216E+00 1.8911E+00 1.9754E+00 2.1183E+00 2.1183E+00 2.1418E+00 2.2453E+00 2.2453E+00 2.2758E+00 2.6287E+00 2.7050E+00 2.7050E+00 2.7608E+00 Non-SCF case, kpt 10 ( 0.00000 0.45000 0.45000), residuals and eigenvalues= 6.14E-12 1.62E-11 2.90E-11 2.64E-11 2.20E-11 1.49E-11 5.65E-11 5.68E-12 4.72E-12 7.02E-12 4.71E-12 5.66E-11 4.66E-12 8.65E-11 2.44E-12 7.75E-12 8.15E-12 1.06E-11 4.65E-11 1.85E-11 6.77E-11 2.48E-11 1.29E-11 4.09E-11 2.85E-11 6.48E-11 4.34E-11 6.92E-11 6.81E-11 8.25E-11 -3.7747E+00 -2.3262E+00 -2.3239E+00 -2.3239E+00 1.7532E-02 3.7783E-02 1.2948E-01 1.3312E-01 1.3312E-01 2.3520E-01 5.0915E-01 6.9771E-01 6.9771E-01 8.5205E-01 9.8522E-01 1.7611E+00 1.9095E+00 1.9095E+00 1.9197E+00 2.0959E+00 2.0990E+00 2.0990E+00 2.1167E+00 2.2562E+00 2.2780E+00 2.2780E+00 2.4624E+00 2.5650E+00 2.5650E+00 2.8577E+00 Non-SCF case, kpt 11 ( 0.00000 0.50000 0.50000), residuals and eigenvalues= 5.85E-12 5.61E-12 5.28E-12 4.02E-11 9.56E-12 8.20E-12 2.51E-11 1.06E-12 5.06E-12 8.46E-12 1.09E-11 1.55E-11 3.51E-12 4.74E-12 1.98E-11 4.23E-11 8.69E-11 5.38E-12 1.25E-11 8.68E-12 6.55E-12 4.64E-12 7.61E-11 9.47E-11 4.28E-11 1.50E-11 2.29E-11 2.56E-11 5.64E-11 8.84E-11 -3.7746E+00 -2.3263E+00 -2.3239E+00 -2.3239E+00 1.7223E-02 3.6643E-02 1.2996E-01 1.3488E-01 1.3488E-01 2.6134E-01 4.7457E-01 6.9105E-01 6.9105E-01 8.5009E-01 9.8334E-01 1.7694E+00 1.9324E+00 1.9809E+00 1.9809E+00 2.0300E+00 2.0300E+00 2.0791E+00 2.2207E+00 2.2463E+00 2.3503E+00 2.3547E+00 2.3547E+00 2.4738E+00 2.4738E+00 2.9211E+00 Non-SCF case, kpt 12 ( 0.05000 0.50000 0.55000), residuals and eigenvalues= 9.26E-11 7.43E-11 3.08E-12 5.82E-12 2.95E-11 4.39E-11 8.07E-11 2.91E-11 5.53E-12 3.31E-11 1.19E-11 3.06E-11 4.62E-12 1.13E-11 1.61E-11 5.31E-12 3.44E-11 1.93E-11 2.42E-11 1.30E-11 7.27E-11 5.76E-11 2.58E-11 6.84E-11 4.34E-12 1.27E-11 1.18E-11 3.21E-11 6.71E-11 4.83E-11 -3.7746E+00 -2.3263E+00 -2.3240E+00 -2.3239E+00 1.9224E-02 3.8048E-02 1.2812E-01 1.2856E-01 1.3492E-01 2.7227E-01 4.7615E-01 6.6157E-01 6.7418E-01 8.8508E-01 1.0104E+00 1.7195E+00 1.8785E+00 1.9387E+00 1.9818E+00 2.0309E+00 2.0974E+00 2.1149E+00 2.2117E+00 2.2796E+00 2.2875E+00 2.3711E+00 2.4380E+00 2.4581E+00 2.4914E+00 2.9404E+00 Non-SCF case, kpt 13 ( 0.10000 0.50000 0.60000), residuals and eigenvalues= 6.56E-11 5.29E-12 2.81E-11 3.88E-12 9.59E-11 8.29E-11 5.94E-12 6.02E-12 2.78E-12 7.94E-12 8.55E-12 3.13E-12 1.49E-12 4.44E-12 4.63E-12 3.84E-11 2.28E-11 7.38E-12 1.51E-11 2.18E-11 3.93E-12 8.28E-11 8.22E-12 1.98E-11 6.05E-12 1.20E-11 4.95E-12 3.21E-11 3.48E-11 3.65E-11 -3.7746E+00 -2.3261E+00 -2.3240E+00 -2.3238E+00 2.5356E-02 4.5432E-02 1.1272E-01 1.2461E-01 1.3505E-01 3.0015E-01 4.8105E-01 6.0528E-01 6.3698E-01 9.5805E-01 1.0777E+00 1.6049E+00 1.8113E+00 1.8727E+00 1.9844E+00 2.0315E+00 2.1230E+00 2.1914E+00 2.2271E+00 2.2542E+00 2.3325E+00 2.4198E+00 2.4586E+00 2.5364E+00 2.5421E+00 2.9904E+00 Non-SCF case, kpt 14 ( 0.15000 0.50000 0.65000), residuals and eigenvalues= 2.15E-11 4.78E-11 9.70E-11 4.85E-11 6.59E-11 1.64E-11 4.26E-12 7.92E-11 6.37E-11 5.85E-11 6.50E-12 3.29E-12 7.09E-11 2.28E-11 3.53E-12 1.53E-11 3.78E-11 5.10E-11 4.51E-12 6.78E-11 2.38E-11 6.39E-11 9.66E-11 9.79E-11 5.46E-12 1.82E-11 3.70E-11 7.78E-11 2.24E-11 7.01E-07 -3.7746E+00 -2.3258E+00 -2.3243E+00 -2.3238E+00 3.2592E-02 4.7340E-02 9.4986E-02 1.1913E-01 1.3514E-01 3.3825E-01 4.8954E-01 5.4547E-01 5.9723E-01 1.0454E+00 1.1664E+00 1.4810E+00 1.6790E+00 1.8893E+00 1.9873E+00 2.0179E+00 2.1178E+00 2.1709E+00 2.1999E+00 2.3455E+00 2.3540E+00 2.4440E+00 2.5782E+00 2.5934E+00 2.6433E+00 3.0528E+00 Non-SCF case, kpt 15 ( 0.20000 0.50000 0.70000), residuals and eigenvalues= 6.95E-12 7.28E-11 6.53E-11 1.32E-11 5.84E-12 3.28E-12 5.42E-12 8.44E-11 2.30E-12 5.73E-11 6.90E-13 3.93E-12 1.20E-11 1.22E-12 2.05E-12 3.84E-12 5.95E-12 9.99E-12 2.04E-11 4.99E-11 1.01E-11 2.42E-11 3.66E-11 6.41E-11 1.94E-11 2.99E-11 4.18E-11 3.51E-11 4.06E-11 1.14E-04 -3.7746E+00 -2.3252E+00 -2.3245E+00 -2.3238E+00 4.3666E-02 5.6018E-02 7.9899E-02 1.1289E-01 1.3600E-01 3.8320E-01 4.8768E-01 5.0173E-01 5.6402E-01 1.1426E+00 1.2610E+00 1.3610E+00 1.5612E+00 1.9185E+00 1.9888E+00 1.9901E+00 2.1184E+00 2.1595E+00 2.2118E+00 2.2991E+00 2.3684E+00 2.6222E+00 2.6489E+00 2.6947E+00 2.7510E+00 2.9892E+00 Non-SCF case, kpt 16 ( 0.25000 0.50000 0.75000), residuals and eigenvalues= 8.76E-12 6.48E-11 4.34E-11 2.34E-11 2.68E-12 2.06E-11 2.68E-12 6.19E-11 4.96E-11 5.71E-11 1.70E-11 2.36E-11 3.29E-12 1.36E-12 9.10E-13 3.61E-12 1.73E-11 1.34E-11 6.18E-12 4.66E-11 4.78E-11 1.04E-11 8.61E-12 2.56E-11 1.52E-11 7.58E-11 6.72E-11 6.79E-11 8.02E-11 6.24E-11 -3.7746E+00 -2.3248E+00 -2.3248E+00 -2.3238E+00 4.7044E-02 6.8776E-02 6.8776E-02 1.1012E-01 1.3752E-01 4.3342E-01 4.3342E-01 5.1074E-01 5.4766E-01 1.2482E+00 1.2482E+00 1.3203E+00 1.4950E+00 1.9529E+00 1.9529E+00 1.9912E+00 2.1177E+00 2.1616E+00 2.2521E+00 2.2521E+00 2.3734E+00 2.6783E+00 2.7582E+00 2.7991E+00 2.7991E+00 2.8890E+00 Non-SCF case, kpt 17 ( 0.28571 0.50000 0.71429), residuals and eigenvalues= 7.59E-11 6.61E-12 2.30E-12 1.15E-11 1.44E-11 1.67E-12 2.21E-11 4.78E-12 1.82E-11 2.41E-11 5.68E-11 1.68E-11 1.26E-11 1.25E-11 3.64E-12 7.50E-11 2.61E-12 7.64E-11 5.74E-11 4.04E-11 3.66E-11 6.28E-11 1.39E-11 4.52E-11 6.31E-11 8.16E-11 2.87E-11 9.89E-11 8.21E-09 3.70E-07 -3.7746E+00 -2.3251E+00 -2.3249E+00 -2.3237E+00 4.5451E-02 6.4694E-02 6.7010E-02 1.0946E-01 1.3425E-01 4.0053E-01 4.1817E-01 5.4864E-01 5.7513E-01 1.2093E+00 1.2443E+00 1.3651E+00 1.5064E+00 1.8326E+00 1.9224E+00 2.0545E+00 2.1125E+00 2.1256E+00 2.2499E+00 2.2977E+00 2.4480E+00 2.6208E+00 2.7225E+00 2.7906E+00 2.8240E+00 2.8536E+00 Non-SCF case, kpt 18 ( 0.32143 0.50000 0.67857), residuals and eigenvalues= 1.39E-11 1.23E-11 7.67E-11 7.41E-12 1.07E-11 2.12E-11 7.00E-11 5.22E-12 7.69E-12 5.35E-12 2.45E-12 2.19E-11 3.40E-11 6.71E-12 2.19E-11 3.03E-11 2.97E-12 2.90E-12 8.77E-12 8.54E-11 2.25E-11 5.54E-11 1.95E-11 3.80E-11 5.93E-11 6.14E-11 5.75E-11 5.24E-11 1.14E-09 1.36E-06 -3.7747E+00 -2.3254E+00 -2.3247E+00 -2.3236E+00 5.0138E-02 5.7367E-02 7.0583E-02 1.0739E-01 1.3060E-01 3.5044E-01 3.9346E-01 6.1474E-01 6.3599E-01 1.1555E+00 1.2346E+00 1.4393E+00 1.5382E+00 1.6927E+00 1.8356E+00 2.0122E+00 2.0654E+00 2.2282E+00 2.2729E+00 2.3732E+00 2.5535E+00 2.5789E+00 2.6865E+00 2.7007E+00 2.7938E+00 2.8886E+00 Non-SCF case, kpt 19 ( 0.35714 0.50000 0.64286), residuals and eigenvalues= 5.57E-11 2.77E-11 6.36E-12 4.79E-11 7.82E-11 1.18E-11 5.44E-12 2.68E-12 4.36E-12 4.83E-12 9.92E-11 2.25E-11 3.15E-12 1.23E-11 9.14E-12 4.69E-11 5.62E-11 1.57E-11 3.17E-11 3.19E-11 9.59E-12 9.66E-11 3.28E-11 3.90E-11 1.18E-11 1.02E-11 4.02E-11 9.69E-11 1.25E-08 9.38E-06 -3.7747E+00 -2.3257E+00 -2.3242E+00 -2.3233E+00 4.7151E-02 5.8996E-02 7.6769E-02 1.0248E-01 1.2891E-01 3.0231E-01 3.7381E-01 6.8967E-01 7.1250E-01 1.1075E+00 1.2221E+00 1.5200E+00 1.5587E+00 1.5826E+00 1.7231E+00 1.9661E+00 2.0379E+00 2.3137E+00 2.3220E+00 2.3481E+00 2.5739E+00 2.6059E+00 2.6569E+00 2.6981E+00 2.8096E+00 2.9015E+00 Non-SCF case, kpt 20 ( 0.39286 0.50000 0.60714), residuals and eigenvalues= 1.47E-11 1.20E-11 4.42E-12 4.92E-11 4.33E-12 3.19E-12 2.05E-12 1.78E-12 2.87E-12 6.02E-11 3.88E-12 5.07E-11 1.90E-12 1.30E-12 3.81E-11 9.53E-13 3.43E-12 7.14E-12 3.46E-11 6.39E-11 8.96E-11 5.17E-11 3.04E-11 9.88E-12 3.80E-11 2.88E-11 5.08E-11 9.60E-11 2.82E-07 1.67E-05 -3.7747E+00 -2.3260E+00 -2.3237E+00 -2.3231E+00 3.3388E-02 7.0279E-02 8.7520E-02 9.5207E-02 1.2971E-01 2.5844E-01 3.6058E-01 7.7112E-01 7.9850E-01 1.0684E+00 1.2074E+00 1.4253E+00 1.5718E+00 1.6136E+00 1.6753E+00 1.9276E+00 2.0176E+00 2.2419E+00 2.3619E+00 2.4111E+00 2.4616E+00 2.6222E+00 2.7127E+00 2.7358E+00 2.8804E+00 2.9140E+00 Non-SCF case, kpt 21 ( 0.42857 0.50000 0.57143), residuals and eigenvalues= 4.65E-11 5.35E-11 2.94E-11 9.45E-11 9.92E-12 8.84E-12 7.65E-12 5.34E-11 2.55E-11 7.47E-12 3.53E-12 4.27E-11 3.10E-11 3.10E-11 4.41E-11 1.80E-11 6.96E-11 4.33E-11 2.64E-11 8.03E-12 1.60E-11 3.04E-11 7.78E-11 4.38E-11 3.97E-11 6.29E-11 4.03E-11 4.81E-11 1.64E-09 4.73E-06 -3.7748E+00 -2.3263E+00 -2.3232E+00 -2.3229E+00 2.3163E-02 7.8193E-02 9.0249E-02 1.0162E-01 1.3060E-01 2.1956E-01 3.5272E-01 8.5748E-01 8.9031E-01 1.0398E+00 1.1880E+00 1.3030E+00 1.4720E+00 1.7070E+00 1.7374E+00 1.9008E+00 1.9946E+00 2.1364E+00 2.3475E+00 2.4366E+00 2.4780E+00 2.6063E+00 2.7280E+00 2.7574E+00 2.8342E+00 2.9883E+00 Non-SCF case, kpt 22 ( 0.46429 0.50000 0.53571), residuals and eigenvalues= 9.49E-11 2.12E-11 6.11E-12 2.69E-11 7.10E-12 3.00E-12 1.37E-11 6.64E-11 3.68E-12 2.43E-12 3.02E-11 1.71E-11 2.49E-12 7.31E-12 2.68E-12 1.11E-11 3.69E-11 7.26E-11 4.54E-12 1.74E-11 4.08E-12 1.38E-11 5.99E-12 4.37E-11 5.49E-11 1.33E-11 3.45E-11 3.32E-11 4.17E-11 2.84E-07 -3.7748E+00 -2.3264E+00 -2.3229E+00 -2.3228E+00 1.6172E-02 8.3390E-02 8.6214E-02 1.1891E-01 1.3105E-01 1.8688E-01 3.4862E-01 9.4384E-01 9.8025E-01 1.0250E+00 1.1560E+00 1.1919E+00 1.3918E+00 1.8011E+00 1.8090E+00 1.8877E+00 1.9614E+00 2.0278E+00 2.2781E+00 2.4954E+00 2.5181E+00 2.6011E+00 2.7056E+00 2.7667E+00 2.7838E+00 3.0449E+00 Non-SCF case, kpt 23 ( 0.50000 0.50000 0.50000), residuals and eigenvalues= 5.74E-12 4.38E-11 3.41E-11 5.12E-11 2.26E-11 7.36E-11 9.51E-11 4.88E-11 1.04E-11 5.75E-11 4.21E-11 7.12E-11 9.69E-11 1.89E-12 2.99E-11 7.98E-11 8.72E-12 2.98E-11 1.21E-11 2.39E-11 5.06E-11 9.17E-12 1.28E-11 6.39E-11 7.81E-11 7.51E-11 6.91E-11 1.43E-11 3.64E-11 2.30E-06 -3.7748E+00 -2.3265E+00 -2.3229E+00 -2.3229E+00 1.2135E-02 8.1357E-02 8.1357E-02 1.3111E-01 1.3111E-01 1.6950E-01 3.4720E-01 9.8829E-01 1.0359E+00 1.0359E+00 1.1222E+00 1.1222E+00 1.3612E+00 1.8509E+00 1.8509E+00 1.9197E+00 1.9299E+00 1.9299E+00 2.2481E+00 2.5241E+00 2.5241E+00 2.6018E+00 2.6800E+00 2.7653E+00 2.7653E+00 3.0420E+00 Non-SCF case, kpt 24 ( 0.42857 0.42857 0.42857), residuals and eigenvalues= 1.95E-11 5.32E-12 7.82E-12 2.25E-11 2.72E-12 1.28E-11 2.19E-11 8.06E-12 1.27E-11 4.63E-12 1.25E-11 7.51E-12 2.39E-11 6.41E-11 1.12E-11 5.36E-12 7.75E-12 4.51E-12 2.93E-11 5.46E-12 4.41E-12 1.20E-11 1.81E-11 1.35E-11 1.32E-11 3.33E-11 4.88E-11 2.10E-11 3.68E-11 9.47E-08 -3.7749E+00 -2.3263E+00 -2.3229E+00 -2.3229E+00 1.0258E-02 8.2301E-02 8.2301E-02 1.2920E-01 1.2920E-01 1.3928E-01 3.9363E-01 9.9364E-01 1.0355E+00 1.0355E+00 1.1362E+00 1.1362E+00 1.3570E+00 1.7534E+00 1.7534E+00 1.8797E+00 2.0378E+00 2.0378E+00 2.3059E+00 2.4053E+00 2.4329E+00 2.4329E+00 2.8647E+00 2.8647E+00 2.8856E+00 3.0279E+00 Non-SCF case, kpt 25 ( 0.35714 0.35714 0.35714), residuals and eigenvalues= 4.11E-11 5.99E-11 4.37E-11 7.16E-12 6.50E-12 8.02E-11 4.00E-12 3.65E-12 2.63E-12 7.87E-11 1.85E-12 2.32E-12 1.11E-12 3.45E-12 7.67E-12 3.97E-12 3.57E-11 1.51E-11 8.56E-12 1.51E-11 8.44E-12 8.49E-12 1.44E-11 6.01E-11 1.51E-11 2.73E-11 4.74E-11 6.18E-11 6.17E-11 6.89E-11 -3.7749E+00 -2.3257E+00 -2.3226E+00 -2.3226E+00 -2.6477E-03 8.8921E-02 8.8921E-02 9.6934E-02 1.2427E-01 1.2427E-01 4.9010E-01 1.0088E+00 1.0383E+00 1.0383E+00 1.1743E+00 1.1743E+00 1.3452E+00 1.6395E+00 1.6395E+00 1.8012E+00 2.1820E+00 2.1895E+00 2.1895E+00 2.2862E+00 2.2862E+00 2.4377E+00 2.9522E+00 3.0072E+00 3.0397E+00 3.0397E+00 Non-SCF case, kpt 26 ( 0.28571 0.28571 0.28571), residuals and eigenvalues= 8.61E-12 3.54E-11 4.34E-12 3.19E-11 1.94E-11 1.70E-12 2.85E-12 2.17E-11 9.32E-12 4.17E-12 2.68E-11 1.41E-11 8.81E-11 3.13E-11 5.00E-12 5.89E-11 3.67E-11 2.53E-11 1.59E-11 2.13E-12 4.70E-12 1.69E-11 4.42E-11 1.35E-11 1.72E-11 2.03E-11 4.67E-11 5.44E-11 1.02E-09 1.05E-09 -3.7751E+00 -2.3248E+00 -2.3225E+00 -2.3225E+00 -3.4532E-02 7.9786E-02 9.0693E-02 9.0693E-02 1.1700E-01 1.1700E-01 6.0632E-01 1.0298E+00 1.0473E+00 1.0473E+00 1.2289E+00 1.2289E+00 1.3293E+00 1.5316E+00 1.5316E+00 1.7269E+00 1.9720E+00 2.1373E+00 2.1373E+00 2.3491E+00 2.3491E+00 2.5667E+00 2.8650E+00 2.9680E+00 3.1902E+00 3.1902E+00 Non-SCF case, kpt 27 ( 0.21429 0.21429 0.21429), residuals and eigenvalues= 6.79E-12 2.97E-11 1.11E-12 1.73E-11 6.16E-11 3.07E-12 1.00E-11 2.98E-12 9.75E-13 8.39E-11 1.27E-11 2.43E-12 9.45E-12 7.26E-12 8.91E-12 3.90E-12 4.02E-12 2.52E-11 1.74E-11 1.21E-11 3.93E-12 3.35E-12 2.79E-12 2.28E-11 1.93E-11 8.85E-11 2.01E-11 5.56E-11 1.34E-08 3.23E-08 -3.7752E+00 -2.3240E+00 -2.3224E+00 -2.3224E+00 -7.2884E-02 7.7260E-02 9.1886E-02 9.1886E-02 1.1187E-01 1.1187E-01 7.3433E-01 1.0514E+00 1.0653E+00 1.0653E+00 1.2905E+00 1.2905E+00 1.3152E+00 1.4448E+00 1.4448E+00 1.6589E+00 1.7826E+00 1.9936E+00 1.9936E+00 2.5139E+00 2.5139E+00 2.5807E+00 2.9108E+00 2.9334E+00 3.2567E+00 3.2567E+00 Non-SCF case, kpt 28 ( 0.14286 0.14286 0.14286), residuals and eigenvalues= 2.47E-12 2.87E-12 4.77E-11 6.40E-11 6.72E-13 4.94E-12 1.04E-11 4.64E-12 9.83E-12 1.76E-12 8.12E-12 8.52E-12 2.22E-12 1.56E-11 4.62E-12 4.86E-12 5.91E-11 3.03E-11 7.98E-12 4.08E-12 3.53E-11 5.08E-11 8.55E-12 2.89E-11 3.80E-11 4.09E-11 5.49E-11 3.92E-11 5.40E-09 1.77E-08 -3.7753E+00 -2.3231E+00 -2.3222E+00 -2.3222E+00 -1.0416E-01 8.0480E-02 8.9992E-02 8.9992E-02 1.1109E-01 1.1109E-01 8.6978E-01 1.0682E+00 1.0925E+00 1.0925E+00 1.3061E+00 1.3061E+00 1.3070E+00 1.4299E+00 1.4299E+00 1.5593E+00 1.6574E+00 1.8584E+00 1.8584E+00 2.5083E+00 2.6774E+00 2.6774E+00 2.9072E+00 3.0751E+00 3.2478E+00 3.2478E+00 Non-SCF case, kpt 29 ( 0.07143 0.07143 0.07143), residuals and eigenvalues= 3.09E-12 1.84E-12 4.52E-12 8.71E-12 4.26E-11 5.61E-11 2.25E-11 8.95E-12 2.35E-12 4.35E-12 7.11E-12 3.70E-12 8.78E-12 8.65E-12 5.43E-12 2.49E-12 1.56E-11 1.04E-11 1.38E-11 1.90E-11 1.07E-11 3.79E-11 1.56E-11 1.06E-11 5.31E-11 3.20E-11 5.51E-11 7.62E-11 3.96E-11 1.40E-10 -3.7754E+00 -2.3223E+00 -2.3218E+00 -2.3218E+00 -1.2392E-01 8.9823E-02 9.4232E-02 9.4232E-02 1.1661E-01 1.1661E-01 9.9946E-01 1.0883E+00 1.1289E+00 1.1289E+00 1.2549E+00 1.2549E+00 1.2881E+00 1.4282E+00 1.5128E+00 1.5128E+00 1.6189E+00 1.7374E+00 1.7374E+00 2.4475E+00 2.8272E+00 2.8272E+00 2.9034E+00 3.2234E+00 3.2234E+00 3.2703E+00 Non-SCF case, kpt 30 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 1.29E-11 2.56E-11 1.48E-11 2.48E-11 4.14E-11 1.12E-11 3.84E-12 1.94E-12 4.40E-12 1.80E-12 9.58E-12 7.85E-12 2.80E-12 2.10E-12 6.17E-13 3.43E-12 1.02E-11 4.17E-12 1.36E-11 5.10E-12 3.71E-11 8.74E-12 6.71E-11 3.72E-12 9.25E-12 6.95E-12 1.15E-11 5.45E-11 5.10E-11 6.06E-11 -3.7754E+00 -2.3217E+00 -2.3217E+00 -2.3217E+00 -1.3064E-01 9.9108E-02 9.9108E-02 9.9108E-02 1.1797E-01 1.1797E-01 1.0461E+00 1.1555E+00 1.1555E+00 1.1555E+00 1.2205E+00 1.2205E+00 1.2205E+00 1.3821E+00 1.6127E+00 1.6127E+00 1.6127E+00 1.6276E+00 1.6276E+00 2.4250E+00 2.8978E+00 2.8978E+00 2.8978E+00 3.1975E+00 3.1975E+00 3.4182E+00 Non-SCF case, kpt 31 ( 0.03409 0.03409 0.06818), residuals and eigenvalues= 9.42E-11 6.15E-12 1.88E-12 2.93E-11 4.01E-11 3.68E-11 5.41E-11 6.36E-13 2.07E-11 3.42E-11 6.04E-13 1.30E-11 3.23E-13 5.92E-13 7.16E-11 8.57E-11 4.71E-11 7.07E-11 9.05E-12 1.44E-11 2.06E-11 2.76E-11 1.78E-11 4.75E-12 1.73E-11 3.36E-11 8.60E-11 6.83E-11 5.10E-10 3.96E-06 -3.7754E+00 -2.3222E+00 -2.3221E+00 -2.3219E+00 -1.2655E-01 8.7082E-02 8.9464E-02 9.2423E-02 1.1522E-01 1.1650E-01 1.0236E+00 1.0919E+00 1.1208E+00 1.1609E+00 1.2208E+00 1.2544E+00 1.2829E+00 1.4055E+00 1.5110E+00 1.5605E+00 1.6165E+00 1.6797E+00 1.7295E+00 2.4382E+00 2.8340E+00 2.8791E+00 2.8804E+00 3.1933E+00 3.2350E+00 3.3239E+00 Non-SCF case, kpt 32 ( 0.06818 0.06818 0.13636), residuals and eigenvalues= 6.08E-12 7.19E-12 4.75E-12 1.54E-11 2.81E-12 6.91E-13 7.63E-11 9.83E-13 2.64E-13 6.31E-13 3.13E-12 6.83E-13 6.46E-13 1.85E-12 1.82E-12 3.56E-11 8.41E-12 6.99E-11 5.87E-12 9.00E-12 5.75E-11 8.71E-11 2.96E-12 2.54E-11 1.90E-11 1.48E-11 2.04E-11 9.19E-11 3.32E-08 1.76E-07 -3.7754E+00 -2.3226E+00 -2.3222E+00 -2.3219E+00 -1.1442E-01 8.3848E-02 9.0951E-02 9.2264E-02 1.1231E-01 1.1570E-01 9.5731E-01 1.0018E+00 1.1165E+00 1.1773E+00 1.2274E+00 1.2564E+00 1.3773E+00 1.4137E+00 1.4667E+00 1.5334E+00 1.6424E+00 1.7438E+00 1.8435E+00 2.4785E+00 2.7130E+00 2.8405E+00 2.8508E+00 3.1817E+00 3.2217E+00 3.2492E+00 Non-SCF case, kpt 33 ( 0.10227 0.10227 0.20455), residuals and eigenvalues= 2.46E-12 2.06E-11 1.73E-11 4.40E-11 4.45E-13 3.40E-12 2.88E-11 8.30E-11 4.81E-11 2.05E-12 3.79E-12 9.74E-11 7.73E-11 2.49E-12 1.11E-12 3.31E-12 3.46E-12 4.49E-12 5.25E-12 6.44E-12 1.46E-11 2.60E-11 1.23E-11 4.71E-11 5.95E-11 2.43E-11 6.56E-11 7.14E-11 3.56E-11 2.32E-10 -3.7753E+00 -2.3233E+00 -2.3225E+00 -2.3221E+00 -9.4673E-02 7.7621E-02 9.1121E-02 9.5191E-02 1.0619E-01 1.1642E-01 8.7785E-01 9.1391E-01 1.1354E+00 1.2016E+00 1.2229E+00 1.2378E+00 1.3223E+00 1.4724E+00 1.4822E+00 1.5959E+00 1.6886E+00 1.8114E+00 1.9624E+00 2.5167E+00 2.5847E+00 2.7827E+00 2.8080E+00 3.1131E+00 3.1714E+00 3.1800E+00 Non-SCF case, kpt 34 ( 0.13636 0.13636 0.27273), residuals and eigenvalues= 1.93E-12 2.22E-11 3.28E-12 1.53E-12 8.90E-12 2.89E-11 1.54E-11 3.48E-11 2.75E-11 2.25E-11 2.47E-12 2.82E-11 1.85E-12 1.52E-12 9.43E-11 3.36E-11 3.72E-12 1.97E-12 1.17E-11 6.12E-12 2.14E-11 5.17E-11 6.18E-12 6.33E-12 4.19E-11 2.47E-11 3.21E-11 2.55E-11 1.24E-10 3.43E-08 -3.7752E+00 -2.3239E+00 -2.3227E+00 -2.3222E+00 -6.8207E-02 7.3304E-02 9.4865E-02 9.6490E-02 1.0318E-01 1.2114E-01 7.9905E-01 8.3192E-01 1.1660E+00 1.1737E+00 1.2038E+00 1.2541E+00 1.2719E+00 1.4879E+00 1.5613E+00 1.6839E+00 1.7608E+00 1.8923E+00 2.0870E+00 2.3865E+00 2.6337E+00 2.7162E+00 2.7607E+00 3.0114E+00 3.1094E+00 3.1884E+00 Non-SCF case, kpt 35 ( 0.17045 0.17045 0.34091), residuals and eigenvalues= 2.16E-11 2.03E-11 9.95E-11 1.91E-11 1.05E-11 1.67E-12 6.21E-13 1.56E-12 2.07E-12 9.70E-13 5.06E-12 1.04E-11 3.36E-11 5.83E-13 1.76E-12 3.28E-12 5.35E-12 7.62E-12 1.99E-11 2.74E-11 6.38E-11 5.41E-12 1.89E-11 9.63E-11 1.51E-11 4.17E-11 4.67E-11 5.48E-11 4.41E-10 4.33E-07 -3.7751E+00 -2.3243E+00 -2.3230E+00 -2.3223E+00 -3.6687E-02 6.9750E-02 9.4856E-02 9.9562E-02 1.0324E-01 1.3210E-01 7.2356E-01 7.5735E-01 1.1210E+00 1.1364E+00 1.2058E+00 1.2758E+00 1.3078E+00 1.5042E+00 1.6406E+00 1.7568E+00 1.8595E+00 1.9977E+00 2.2155E+00 2.2259E+00 2.6489E+00 2.7130E+00 2.7171E+00 2.9151E+00 3.0726E+00 3.1898E+00 Non-SCF case, kpt 36 ( 0.20455 0.20455 0.40909), residuals and eigenvalues= 5.90E-12 7.56E-12 5.53E-12 3.95E-12 6.08E-11 5.12E-11 2.32E-11 8.52E-12 1.90E-11 3.10E-11 3.82E-11 3.31E-11 4.23E-11 9.45E-12 4.88E-11 7.44E-13 8.64E-13 8.97E-11 1.09E-12 1.72E-12 3.54E-11 3.93E-11 7.44E-11 2.80E-11 3.02E-11 2.74E-11 2.12E-11 8.41E-11 2.29E-05 1.50E-04 -3.7750E+00 -2.3248E+00 -2.3235E+00 -2.3226E+00 -3.8683E-03 6.6943E-02 8.3570E-02 1.0108E-01 1.0306E-01 1.4720E-01 6.5180E-01 6.9093E-01 1.0610E+00 1.0716E+00 1.2527E+00 1.3028E+00 1.3613E+00 1.5272E+00 1.7140E+00 1.8075E+00 1.9777E+00 2.0472E+00 2.1417E+00 2.3400E+00 2.5804E+00 2.6666E+00 2.7646E+00 2.8251E+00 3.0782E+00 3.0987E+00 Non-SCF case, kpt 37 ( 0.23864 0.23864 0.47727), residuals and eigenvalues= 2.00E-11 8.46E-11 1.40E-11 4.75E-12 3.35E-11 5.69E-12 1.46E-11 3.02E-11 3.16E-12 1.50E-11 1.08E-11 5.41E-12 1.69E-12 9.67E-12 3.32E-11 7.57E-11 3.62E-11 6.95E-11 9.52E-12 9.78E-12 1.07E-11 6.69E-12 2.62E-11 5.84E-11 3.66E-11 6.84E-11 2.22E-11 7.71E-11 4.19E-08 2.37E-05 -3.7749E+00 -2.3253E+00 -2.3240E+00 -2.3228E+00 2.4172E-02 6.4256E-02 7.6474E-02 9.9815E-02 1.0834E-01 1.7367E-01 5.8476E-01 6.3378E-01 9.9003E-01 1.0281E+00 1.3079E+00 1.3364E+00 1.4245E+00 1.5598E+00 1.7868E+00 1.8540E+00 1.8922E+00 2.1035E+00 2.2810E+00 2.4221E+00 2.5640E+00 2.6248E+00 2.7401E+00 2.7714E+00 2.9250E+00 3.0476E+00 Non-SCF case, kpt 38 ( 0.27273 0.27273 0.54545), residuals and eigenvalues= 1.06E-11 7.61E-12 6.96E-12 1.58E-11 1.85E-12 1.35E-11 7.21E-12 1.02E-11 5.81E-12 6.54E-12 1.45E-11 1.48E-11 6.46E-12 3.18E-11 2.17E-11 7.79E-11 2.33E-12 1.23E-12 9.09E-12 4.15E-11 8.27E-11 2.72E-11 4.20E-11 8.92E-11 8.71E-11 5.62E-11 3.27E-11 4.06E-11 4.96E-11 2.47E-06 -3.7748E+00 -2.3254E+00 -2.3244E+00 -2.3230E+00 4.2416E-02 6.6730E-02 6.8533E-02 1.0169E-01 1.1392E-01 2.1555E-01 5.2226E-01 5.8674E-01 9.2468E-01 9.9243E-01 1.3703E+00 1.3772E+00 1.4945E+00 1.5942E+00 1.7448E+00 1.8614E+00 1.9007E+00 2.2325E+00 2.4071E+00 2.4361E+00 2.5878E+00 2.6417E+00 2.6788E+00 2.7506E+00 2.7636E+00 2.9250E+00 Non-SCF case, kpt 39 ( 0.30682 0.30682 0.61364), residuals and eigenvalues= 3.12E-11 7.71E-11 1.50E-11 7.32E-11 1.73E-11 2.70E-11 3.75E-11 2.94E-11 4.67E-11 2.88E-11 1.69E-11 4.37E-11 3.28E-11 1.66E-11 1.84E-11 2.53E-11 1.42E-12 3.50E-12 8.70E-12 1.19E-11 6.41E-11 3.45E-11 3.11E-11 7.24E-11 2.66E-11 2.70E-11 3.14E-11 4.97E-11 8.62E-11 5.53E-10 -3.7747E+00 -2.3253E+00 -2.3248E+00 -2.3232E+00 4.9704E-02 5.9892E-02 7.2358E-02 1.0555E-01 1.1925E-01 2.7225E-01 4.6443E-01 5.4984E-01 8.6549E-01 9.6416E-01 1.4253E+00 1.4396E+00 1.5581E+00 1.5701E+00 1.6816E+00 1.9373E+00 1.9507E+00 2.3385E+00 2.3611E+00 2.5554E+00 2.5819E+00 2.6103E+00 2.6484E+00 2.6912E+00 2.7339E+00 2.7955E+00 Non-SCF case, kpt 40 ( 0.34091 0.34091 0.68182), residuals and eigenvalues= 4.25E-12 7.55E-11 2.62E-12 1.08E-11 6.88E-12 1.28E-11 3.29E-12 3.52E-12 5.88E-11 7.49E-12 1.10E-11 1.19E-12 5.88E-11 1.43E-12 1.35E-11 3.05E-11 1.55E-11 7.31E-11 1.97E-12 6.23E-11 7.94E-11 1.08E-11 8.44E-11 6.60E-11 5.49E-11 7.01E-11 6.62E-11 7.07E-11 7.26E-10 6.36E-09 -3.7747E+00 -2.3251E+00 -2.3250E+00 -2.3234E+00 4.8663E-02 5.1651E-02 8.1315E-02 1.1109E-01 1.2407E-01 3.4064E-01 4.1147E-01 5.2255E-01 8.1324E-01 9.4236E-01 1.4268E+00 1.4808E+00 1.5157E+00 1.6504E+00 1.7287E+00 2.0063E+00 2.0129E+00 2.3138E+00 2.3740E+00 2.4632E+00 2.5306E+00 2.6179E+00 2.6257E+00 2.6411E+00 2.7521E+00 2.7727E+00 Non-SCF case, kpt 41 ( 0.37500 0.37500 0.75000), residuals and eigenvalues= 8.39E-12 1.40E-11 1.61E-11 5.67E-12 1.08E-11 2.55E-12 1.45E-11 4.14E-11 2.06E-12 1.55E-11 5.37E-11 4.81E-11 2.02E-12 2.72E-12 2.20E-12 1.37E-11 9.45E-12 1.88E-11 5.94E-11 3.15E-11 4.30E-11 8.94E-12 7.99E-11 3.30E-11 1.85E-11 2.84E-11 6.78E-11 2.75E-11 3.74E-11 9.81E-08 -3.7746E+00 -2.3254E+00 -2.3245E+00 -2.3235E+00 4.0747E-02 4.8286E-02 9.4784E-02 1.1774E-01 1.2820E-01 3.6380E-01 4.1712E-01 5.0433E-01 7.6889E-01 9.2571E-01 1.2933E+00 1.5438E+00 1.5990E+00 1.7347E+00 1.7945E+00 2.0691E+00 2.0873E+00 2.2683E+00 2.3274E+00 2.3404E+00 2.5090E+00 2.5465E+00 2.5583E+00 2.5609E+00 2.6594E+00 2.8660E+00 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 3.4110000, 3.4110000, 0.0000000, ] - [ 0.0000000, 3.4110000, 3.4110000, ] - [ 3.4110000, 0.0000000, 3.4110000, ] lattice_lengths: [ 4.82388, 4.82388, 4.82388, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.9373431E+01 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.952E-11, diffor: 0.000E+00, } etotal : -1.97426056E+02 entropy : 0.00000000E+00 fermie : 1.36195627E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... ***** Print of fatbands activated ****** Number of atom: natsph = 1 atoms are = 1 (fatbands are in eV and are given for each value of L) Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.20632 17.92752377 PAW TEST: ==== Compensation charge inside spheres ============ Compensation charge over spherical meshes = 14.329426716295682 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): -3.61166 0.23352 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... 0.23352 0.21601 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -2.33597 0.00000 -0.00000 0.04838 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00000 -0.00000 0.00000 -2.33597 -0.00000 -0.00000 0.04838 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... -0.00000 0.00000 -0.00000 -0.00000 -2.33597 0.00000 0.00000 0.04838 0.00000 -0.00000 0.00000 -0.00000 ... -0.00000 0.00000 0.04838 -0.00000 0.00000 0.03132 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.04838 0.00000 0.00000 0.03132 0.00000 0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.04838 -0.00000 0.00000 0.03132 -0.00000 0.00000 -0.00000 0.00000 ... -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.16735 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.16735 0.00000 -0.00000 ... -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.16670 -0.00000 ... -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.16735 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: 1.99932 -0.00858 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00858 1.29315 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 0.00000 1.99827 0.00000 -0.00000 -0.04120 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 1.99827 -0.00000 0.00000 -0.04120 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 1.99827 -0.00000 -0.00000 -0.04120 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00000 -0.00000 -0.04120 0.00000 -0.00000 1.31814 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.04120 -0.00000 0.00000 1.31814 0.00000 -0.00000 -0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.04120 0.00000 0.00000 1.31814 -0.00000 -0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 1.95203 0.00000 -0.00000 -0.00000 ... -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.95203 -0.00000 0.00000 ... -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 1.97448 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.95203 ... ... only 12 components have been written... ====================================================================================== == Start computation of Projected Local Orbitals Wannier functions == 2 == Lower and upper values of the selected bands 5 10 == Number of atoms 1 == Atoms selected 1 == Nb of angular momenta used for each atom 1 == Value of the angular momenta for atom 1 is : 2 == Value of the projectors for atom 1 is : 5 == For each k-point of the path, gives the eigenvalues (in eV) of the Hamiltonian in the Wannier basis (The band structure is shifted by fermie = 3.7060 eV ) Wannier band structure for atom 1 1 -1.009 -1.009 -1.009 -0.496 -0.496 2 -1.345 -1.285 -1.285 -0.582 -0.551 3 -1.461 -1.287 -1.287 -0.773 -0.527 4 -1.626 -1.173 -1.173 -0.927 -0.470 5 -1.822 -1.103 -1.041 -1.041 -0.503 6 -2.031 -1.346 -0.831 -0.831 -0.428 7 -2.233 -1.609 -0.595 -0.595 -0.350 8 -2.407 -1.892 -0.355 -0.355 -0.278 9 -2.586 -2.253 -0.220 -0.206 -0.206 10 -2.836 -2.678 -0.183 -0.084 -0.084 11 -3.237 -2.709 -0.170 -0.036 -0.036 12 -3.183 -2.671 -0.208 -0.065 -0.035 13 -3.016 -2.470 -0.315 -0.151 -0.031 14 -2.819 -2.418 -0.464 -0.298 -0.029 15 -2.518 -2.182 -0.634 -0.454 -0.005 16 -2.426 -1.835 -0.710 -0.614 0.036 17 -2.258 -1.946 -0.728 -0.627 -0.053 18 -2.145 -2.085 -0.784 -0.517 -0.152 19 -2.423 -1.903 -0.918 -0.399 -0.198 20 -2.797 -1.669 -1.115 -0.277 -0.177 21 -3.076 -1.528 -1.250 -0.187 -0.152 22 -3.266 -1.426 -1.360 -0.148 -0.140 23 -3.376 -1.492 -1.492 -0.138 -0.138 24 -2.738 -1.467 -1.467 -0.190 -0.190 25 -2.218 -1.286 -1.286 -0.325 -0.325 26 -1.878 -1.238 -1.238 -0.522 -0.522 27 -1.692 -1.206 -1.206 -0.662 -0.662 28 -1.531 -1.257 -1.257 -0.683 -0.683 29 -1.263 -1.142 -1.142 -0.533 -0.533 30 -1.009 -1.009 -1.009 -0.496 -0.496 31 -1.336 -1.272 -1.191 -0.571 -0.536 32 -1.424 -1.231 -1.199 -0.650 -0.559 33 -1.594 -1.227 -1.132 -0.816 -0.550 34 -1.711 -1.125 -1.110 -0.898 -0.473 35 -1.808 -1.164 -0.997 -0.897 -0.322 36 -1.884 -1.468 -0.956 -0.902 -0.262 37 -1.958 -1.674 -0.990 -0.758 -0.234 38 -1.897 -1.890 -0.939 -0.606 -0.283 39 -2.135 -1.737 -0.834 -0.461 -0.445 40 -2.369 -1.493 -0.701 -0.683 -0.330 41 -2.597 -2.392 -0.502 -0.218 -0.098 Print the psichi coefficients in data.plowann ====================================================================== Calculating and writing out Kohn-Sham electronic Structure file Using conjugate gradient wavefunctions and energies (kssform=3) number of Gamma centered plane waves 108 number of Gamma centered shells 108 number of bands 2 maximum angular momentum components 3 Conjugate gradient eigenvalues k eigenvalues [Hartree] 1 -3.7754 -2.3217 2 -3.7754 -2.3221 3 -3.7754 -2.3226 4 -3.7753 -2.3231 5 -3.7752 -2.3237 6 -3.7750 -2.3243 7 -3.7749 -2.3249 8 -3.7748 -2.3253 9 -3.7747 -2.3258 10 -3.7747 -2.3262 11 -3.7746 -2.3263 12 -3.7746 -2.3263 13 -3.7746 -2.3261 14 -3.7746 -2.3258 15 -3.7746 -2.3252 16 -3.7746 -2.3248 17 -3.7746 -2.3251 18 -3.7747 -2.3254 19 -3.7747 -2.3257 20 -3.7747 -2.3260 21 -3.7748 -2.3263 22 -3.7748 -2.3264 23 -3.7748 -2.3265 24 -3.7749 -2.3263 25 -3.7749 -2.3257 26 -3.7751 -2.3248 27 -3.7752 -2.3240 28 -3.7753 -2.3231 29 -3.7754 -2.3223 30 -3.7754 -2.3217 31 -3.7754 -2.3222 32 -3.7754 -2.3226 33 -3.7753 -2.3233 34 -3.7752 -2.3239 35 -3.7751 -2.3243 36 -3.7750 -2.3248 37 -3.7749 -2.3253 38 -3.7748 -2.3254 39 -3.7747 -2.3253 40 -3.7747 -2.3251 41 -3.7746 -2.3254 Test on the normalization of the wavefunctions min sum_G |a(n,k,G)| = 1.000000 max sum_G |a(n,k,G)| = 1.000000 Test on the orthogonalization of the wavefunctions min sum_G a(n,k,G)a(n',k,G) = 0.000000 max sum_G a(n,k,G)a(n',k,G) = 0.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.570E-12; max= 99.519E-12 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 length scales= 6.822000000000 6.822000000000 6.822000000000 bohr = 3.610046917001 3.610046917001 3.610046917001 angstroms prteigrs : about to open file t76o_DS4_EIG Eigenvalues (hartree) for nkpt= 41 k points: kpt# 1, nband= 30, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -3.77544 -2.32172 -2.32172 -2.32172 -0.13064 0.09911 0.09911 0.09911 0.11797 0.11797 1.04608 1.15547 1.15547 1.15547 1.22050 1.22050 1.22050 1.38206 1.61271 1.61271 1.61271 1.62759 1.62759 2.42497 2.89780 2.89780 2.89780 3.19753 3.19753 3.41819 kpt# 2, nband= 30, wtk= 1.00000, kpt= 0.0000 0.0500 0.0500 (reduced coord) -3.77543 -2.32212 -2.32207 -2.32207 -0.12624 0.08676 0.08897 0.08897 0.11480 0.11594 1.02861 1.10313 1.10313 1.13459 1.24505 1.27204 1.27204 1.39802 1.49505 1.61671 1.61671 1.62640 1.74375 2.43937 2.83107 2.87321 2.87321 3.16629 3.26072 3.33972 kpt# 3, nband= 30, wtk= 1.00000, kpt= 0.0000 0.1000 0.1000 (reduced coord) -3.77537 -2.32265 -2.32225 -2.32225 -0.11320 0.08249 0.08891 0.08891 0.10801 0.11684 0.99419 1.03215 1.03215 1.08914 1.30801 1.33289 1.34744 1.34744 1.49027 1.63157 1.64330 1.64330 1.86382 2.48559 2.72034 2.82805 2.82805 3.07417 3.27740 3.27740 kpt# 4, nband= 30, wtk= 1.00000, kpt= 0.0000 0.1500 0.1500 (reduced coord) -3.77527 -2.32314 -2.32245 -2.32245 -0.09200 0.07645 0.09307 0.09307 0.10325 0.11893 0.95905 0.96356 0.96356 1.03567 1.21908 1.39045 1.42473 1.42473 1.56067 1.64163 1.68808 1.68808 1.97474 2.55963 2.60420 2.75341 2.75341 2.97969 3.24569 3.24569 kpt# 5, nband= 30, wtk= 1.00000, kpt= 0.0000 0.2000 0.2000 (reduced coord) -3.77516 -2.32371 -2.32281 -2.32281 -0.06378 0.06923 0.09793 0.09793 0.09962 0.11772 0.89887 0.89887 0.92828 0.97000 1.12275 1.48651 1.50156 1.50156 1.63911 1.65104 1.75037 1.75037 2.07384 2.49125 2.65041 2.65747 2.65747 2.89627 3.21953 3.21956 kpt# 6, nband= 30, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord) -3.77503 -2.32432 -2.32307 -2.32307 -0.03146 0.06155 0.09835 0.10565 0.10565 0.12047 0.84102 0.84102 0.88250 0.90297 1.05994 1.57830 1.57830 1.59415 1.66900 1.71362 1.82901 1.82901 2.16614 2.38629 2.55261 2.55261 2.69904 2.88760 3.14303 3.14599 kpt# 7, nband= 30, wtk= 1.00000, kpt= 0.0000 0.3000 0.3000 (reduced coord) -3.77490 -2.32487 -2.32331 -2.32331 -0.00184 0.05415 0.10796 0.11434 0.11434 0.12333 0.78167 0.79055 0.79055 0.88309 1.02419 1.65640 1.65640 1.69084 1.71234 1.78173 1.92128 1.92128 2.24193 2.29141 2.44524 2.44524 2.68092 2.98603 2.98817 3.00594 kpt# 8, nband= 30, wtk= 1.00000, kpt= 0.0000 0.3500 0.3500 (reduced coord) -3.77479 -2.32529 -2.32351 -2.32351 0.01575 0.04772 0.12315 0.12315 0.12597 0.13756 0.68032 0.74892 0.74892 0.86826 1.00343 1.71552 1.73731 1.73731 1.84030 1.84166 2.02366 2.02366 2.20882 2.28091 2.34000 2.34000 2.69119 2.80952 2.85456 2.85456 kpt# 9, nband= 30, wtk= 1.00000, kpt= 0.0000 0.4000 0.4000 (reduced coord) -3.77470 -2.32580 -2.32375 -2.32375 0.02079 0.04118 0.12810 0.12863 0.12863 0.18466 0.58614 0.71736 0.71736 0.85803 0.99135 1.74061 1.82159 1.82159 1.89112 1.97539 2.11834 2.11834 2.14179 2.24535 2.24535 2.27584 2.62867 2.70498 2.70498 2.76076 kpt# 10, nband= 30, wtk= 1.00000, kpt= 0.0000 0.4500 0.4500 (reduced coord) -3.77465 -2.32622 -2.32388 -2.32388 0.01753 0.03778 0.12948 0.13312 0.13312 0.23520 0.50915 0.69771 0.69771 0.85205 0.98522 1.76108 1.90949 1.90949 1.91970 2.09593 2.09901 2.09901 2.11670 2.25621 2.27800 2.27800 2.46241 2.56500 2.56500 2.85766 kpt# 11, nband= 30, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord) -3.77463 -2.32631 -2.32392 -2.32392 0.01722 0.03664 0.12996 0.13488 0.13488 0.26134 0.47457 0.69105 0.69105 0.85009 0.98334 1.76937 1.93239 1.98086 1.98086 2.02998 2.02998 2.07914 2.22072 2.24632 2.35030 2.35472 2.35472 2.47385 2.47385 2.92108 kpt# 12, nband= 30, wtk= 1.00000, kpt= 0.0500 0.5000 0.5500 (reduced coord) -3.77463 -2.32625 -2.32395 -2.32390 0.01922 0.03805 0.12812 0.12856 0.13492 0.27227 0.47615 0.66157 0.67418 0.88508 1.01037 1.71946 1.87847 1.93866 1.98181 2.03090 2.09742 2.11486 2.21168 2.27961 2.28748 2.37106 2.43803 2.45808 2.49137 2.94036 kpt# 13, nband= 30, wtk= 1.00000, kpt= 0.1000 0.5000 0.6000 (reduced coord) -3.77463 -2.32608 -2.32403 -2.32379 0.02536 0.04543 0.11272 0.12461 0.13505 0.30015 0.48105 0.60528 0.63698 0.95805 1.07768 1.60490 1.81134 1.87273 1.98439 2.03151 2.12296 2.19144 2.22715 2.25420 2.33253 2.41983 2.45855 2.53643 2.54207 2.99042 kpt# 14, nband= 30, wtk= 1.00000, kpt= 0.1500 0.5000 0.6500 (reduced coord) -3.77464 -2.32581 -2.32430 -2.32383 0.03259 0.04734 0.09499 0.11913 0.13514 0.33825 0.48954 0.54547 0.59723 1.04540 1.16638 1.48100 1.67899 1.88935 1.98734 2.01793 2.11778 2.17088 2.19991 2.34546 2.35397 2.44403 2.57817 2.59336 2.64332 3.05281 kpt# 15, nband= 30, wtk= 1.00000, kpt= 0.2000 0.5000 0.7000 (reduced coord) -3.77464 -2.32525 -2.32455 -2.32383 0.04367 0.05602 0.07990 0.11289 0.13600 0.38320 0.48768 0.50173 0.56402 1.14256 1.26097 1.36104 1.56116 1.91851 1.98882 1.99008 2.11845 2.15952 2.21175 2.29911 2.36844 2.62217 2.64893 2.69467 2.75105 2.98921 kpt# 16, nband= 30, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord) -3.77463 -2.32479 -2.32479 -2.32375 0.04704 0.06878 0.06878 0.11012 0.13752 0.43342 0.43342 0.51074 0.54766 1.24817 1.24817 1.32033 1.49501 1.95291 1.95291 1.99117 2.11766 2.16163 2.25208 2.25208 2.37342 2.67829 2.75816 2.79908 2.79908 2.88900 kpt# 17, nband= 30, wtk= 1.00000, kpt= 0.2857 0.5000 0.7143 (reduced coord) -3.77465 -2.32509 -2.32493 -2.32374 0.04545 0.06469 0.06701 0.10946 0.13425 0.40053 0.41817 0.54864 0.57513 1.20931 1.24432 1.36512 1.50642 1.83260 1.92244 2.05452 2.11247 2.12555 2.24992 2.29765 2.44800 2.62075 2.72251 2.79064 2.82396 2.85359 kpt# 18, nband= 30, wtk= 1.00000, kpt= 0.3214 0.5000 0.6786 (reduced coord) -3.77467 -2.32537 -2.32468 -2.32356 0.05014 0.05737 0.07058 0.10739 0.13060 0.35044 0.39346 0.61474 0.63599 1.15552 1.23463 1.43928 1.53822 1.69274 1.83556 2.01218 2.06544 2.22819 2.27293 2.37324 2.55354 2.57889 2.68651 2.70066 2.79382 2.88863 kpt# 19, nband= 30, wtk= 1.00000, kpt= 0.3571 0.5000 0.6429 (reduced coord) -3.77471 -2.32567 -2.32421 -2.32335 0.04715 0.05900 0.07677 0.10248 0.12891 0.30231 0.37381 0.68967 0.71250 1.10747 1.22213 1.52000 1.55875 1.58256 1.72307 1.96610 2.03786 2.31367 2.32201 2.34812 2.57394 2.60590 2.65690 2.69815 2.80962 2.90153 kpt# 20, nband= 30, wtk= 1.00000, kpt= 0.3929 0.5000 0.6071 (reduced coord) -3.77474 -2.32602 -2.32371 -2.32307 0.03339 0.07028 0.08752 0.09521 0.12971 0.25844 0.36058 0.77112 0.79850 1.06839 1.20745 1.42528 1.57184 1.61362 1.67529 1.92756 2.01760 2.24189 2.36189 2.41115 2.46159 2.62219 2.71273 2.73582 2.88037 2.91400 kpt# 21, nband= 30, wtk= 1.00000, kpt= 0.4286 0.5000 0.5714 (reduced coord) -3.77478 -2.32627 -2.32320 -2.32294 0.02316 0.07819 0.09025 0.10162 0.13060 0.21956 0.35272 0.85748 0.89031 1.03977 1.18797 1.30299 1.47202 1.70696 1.73741 1.90083 1.99460 2.13637 2.34753 2.43656 2.47798 2.60630 2.72798 2.75740 2.83417 2.98830 kpt# 22, nband= 30, wtk= 1.00000, kpt= 0.4643 0.5000 0.5357 (reduced coord) -3.77481 -2.32644 -2.32292 -2.32283 0.01617 0.08339 0.08621 0.11891 0.13105 0.18688 0.34862 0.94384 0.98025 1.02501 1.15602 1.19195 1.39184 1.80113 1.80896 1.88774 1.96142 2.02776 2.27814 2.49544 2.51809 2.60110 2.70555 2.76667 2.78379 3.04486 kpt# 23, nband= 30, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -3.77483 -2.32650 -2.32295 -2.32295 0.01213 0.08136 0.08136 0.13111 0.13111 0.16950 0.34720 0.98829 1.03590 1.03590 1.12224 1.12224 1.36122 1.85094 1.85094 1.91973 1.92985 1.92985 2.24812 2.52411 2.52411 2.60178 2.67996 2.76531 2.76531 3.04205 kpt# 24, nband= 30, wtk= 1.00000, kpt= 0.4286 0.4286 0.4286 (reduced coord) -3.77486 -2.32626 -2.32291 -2.32291 0.01026 0.08230 0.08230 0.12920 0.12920 0.13928 0.39363 0.99364 1.03550 1.03550 1.13618 1.13618 1.35695 1.75338 1.75338 1.87974 2.03784 2.03784 2.30586 2.40534 2.43293 2.43293 2.86470 2.86470 2.88562 3.02789 kpt# 25, nband= 30, wtk= 1.00000, kpt= 0.3571 0.3571 0.3571 (reduced coord) -3.77494 -2.32568 -2.32261 -2.32261 -0.00265 0.08892 0.08892 0.09693 0.12427 0.12427 0.49010 1.00878 1.03828 1.03828 1.17430 1.17430 1.34516 1.63949 1.63949 1.80122 2.18199 2.18950 2.18950 2.28615 2.28615 2.43767 2.95224 3.00724 3.03967 3.03967 kpt# 26, nband= 30, wtk= 1.00000, kpt= 0.2857 0.2857 0.2857 (reduced coord) -3.77506 -2.32481 -2.32252 -2.32252 -0.03453 0.07979 0.09069 0.09069 0.11700 0.11700 0.60632 1.02982 1.04726 1.04726 1.22887 1.22887 1.32925 1.53159 1.53159 1.72686 1.97203 2.13734 2.13734 2.34906 2.34906 2.56670 2.86503 2.96801 3.19015 3.19015 kpt# 27, nband= 30, wtk= 1.00000, kpt= 0.2143 0.2143 0.2143 (reduced coord) -3.77520 -2.32395 -2.32237 -2.32237 -0.07288 0.07726 0.09189 0.09189 0.11187 0.11187 0.73433 1.05139 1.06529 1.06529 1.29047 1.29047 1.31517 1.44481 1.44481 1.65887 1.78265 1.99357 1.99357 2.51387 2.51387 2.58072 2.91077 2.93340 3.25669 3.25669 kpt# 28, nband= 30, wtk= 1.00000, kpt= 0.1429 0.1429 0.1429 (reduced coord) -3.77533 -2.32311 -2.32222 -2.32222 -0.10416 0.08048 0.08999 0.08999 0.11109 0.11109 0.86978 1.06817 1.09249 1.09249 1.30609 1.30609 1.30698 1.42991 1.42991 1.55933 1.65743 1.85843 1.85843 2.50834 2.67742 2.67742 2.90723 3.07508 3.24780 3.24780 kpt# 29, nband= 30, wtk= 1.00000, kpt= 0.0714 0.0714 0.0714 (reduced coord) -3.77541 -2.32226 -2.32184 -2.32184 -0.12392 0.08982 0.09423 0.09423 0.11661 0.11661 0.99946 1.08826 1.12894 1.12894 1.25492 1.25492 1.28808 1.42824 1.51279 1.51279 1.61889 1.73737 1.73737 2.44750 2.82722 2.82722 2.90341 3.22336 3.22336 3.27029 kpt# 30, nband= 30, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -3.77544 -2.32172 -2.32172 -2.32172 -0.13064 0.09911 0.09911 0.09911 0.11797 0.11797 1.04608 1.15547 1.15547 1.15547 1.22050 1.22050 1.22050 1.38206 1.61271 1.61271 1.61271 1.62759 1.62759 2.42497 2.89780 2.89780 2.89780 3.19753 3.19753 3.41819 kpt# 31, nband= 30, wtk= 1.00000, kpt= 0.0341 0.0341 0.0682 (reduced coord) -3.77543 -2.32216 -2.32206 -2.32189 -0.12655 0.08708 0.08946 0.09242 0.11522 0.11650 1.02355 1.09194 1.12085 1.16089 1.22080 1.25437 1.28288 1.40552 1.51098 1.56051 1.61650 1.67968 1.72954 2.43824 2.83398 2.87913 2.88037 3.19335 3.23497 3.32388 kpt# 32, nband= 30, wtk= 1.00000, kpt= 0.0682 0.0682 0.1364 (reduced coord) -3.77537 -2.32264 -2.32221 -2.32193 -0.11442 0.08385 0.09095 0.09226 0.11231 0.11570 0.95731 1.00185 1.11653 1.17729 1.22739 1.25643 1.37726 1.41368 1.46672 1.53343 1.64241 1.74381 1.84354 2.47847 2.71302 2.84047 2.85079 3.18174 3.22171 3.24919 kpt# 33, nband= 30, wtk= 1.00000, kpt= 0.1023 0.1023 0.2045 (reduced coord) -3.77529 -2.32327 -2.32246 -2.32212 -0.09467 0.07762 0.09112 0.09519 0.10619 0.11642 0.87785 0.91391 1.13536 1.20159 1.22293 1.23782 1.32234 1.47238 1.48222 1.59586 1.68856 1.81138 1.96236 2.51666 2.58471 2.78269 2.80801 3.11312 3.17145 3.17996 kpt# 34, nband= 30, wtk= 1.00000, kpt= 0.1364 0.1364 0.2727 (reduced coord) -3.77518 -2.32385 -2.32270 -2.32222 -0.06821 0.07330 0.09486 0.09649 0.10318 0.12114 0.79905 0.83192 1.16602 1.17369 1.20381 1.25408 1.27185 1.48789 1.56132 1.68386 1.76077 1.89229 2.08695 2.38655 2.63371 2.71622 2.76069 3.01139 3.10938 3.18842 kpt# 35, nband= 30, wtk= 1.00000, kpt= 0.1705 0.1705 0.3409 (reduced coord) -3.77506 -2.32433 -2.32297 -2.32227 -0.03669 0.06975 0.09486 0.09956 0.10324 0.13210 0.72356 0.75735 1.12104 1.13639 1.20578 1.27582 1.30775 1.50424 1.64056 1.75679 1.85950 1.99769 2.21550 2.22585 2.64893 2.71302 2.71712 2.91514 3.07264 3.18981 kpt# 36, nband= 30, wtk= 1.00000, kpt= 0.2045 0.2045 0.4091 (reduced coord) -3.77496 -2.32480 -2.32354 -2.32259 -0.00387 0.06694 0.08357 0.10108 0.10306 0.14720 0.65180 0.69093 1.06102 1.07160 1.25274 1.30281 1.36126 1.52723 1.71400 1.80749 1.97770 2.04723 2.14170 2.34001 2.58037 2.66659 2.76460 2.82513 3.07818 3.09870 kpt# 37, nband= 30, wtk= 1.00000, kpt= 0.2386 0.2386 0.4773 (reduced coord) -3.77486 -2.32526 -2.32398 -2.32280 0.02417 0.06426 0.07647 0.09981 0.10834 0.17367 0.58476 0.63378 0.99003 1.02806 1.30795 1.33640 1.42450 1.55977 1.78678 1.85403 1.89216 2.10346 2.28097 2.42210 2.56400 2.62481 2.74011 2.77135 2.92495 3.04762 kpt# 38, nband= 30, wtk= 1.00000, kpt= 0.2727 0.2727 0.5455 (reduced coord) -3.77477 -2.32539 -2.32438 -2.32300 0.04242 0.06673 0.06853 0.10169 0.11392 0.21555 0.52226 0.58674 0.92468 0.99243 1.37032 1.37720 1.49451 1.59421 1.74477 1.86136 1.90070 2.23254 2.40709 2.43614 2.58779 2.64167 2.67885 2.75062 2.76356 2.92496 kpt# 39, nband= 30, wtk= 1.00000, kpt= 0.3068 0.3068 0.6136 (reduced coord) -3.77471 -2.32531 -2.32478 -2.32318 0.04970 0.05989 0.07236 0.10555 0.11925 0.27225 0.46443 0.54984 0.86549 0.96416 1.42526 1.43963 1.55813 1.57011 1.68158 1.93730 1.95071 2.33849 2.36107 2.55539 2.58186 2.61032 2.64844 2.69122 2.73394 2.79555 kpt# 40, nband= 30, wtk= 1.00000, kpt= 0.3409 0.3409 0.6818 (reduced coord) -3.77467 -2.32514 -2.32504 -2.32335 0.04866 0.05165 0.08131 0.11109 0.12407 0.34064 0.41147 0.52255 0.81324 0.94236 1.42677 1.48083 1.51573 1.65044 1.72868 2.00625 2.01295 2.31376 2.37399 2.46321 2.53057 2.61789 2.62570 2.64105 2.75212 2.77265 kpt# 41, nband= 30, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord) -3.77465 -2.32544 -2.32455 -2.32348 0.04075 0.04829 0.09478 0.11774 0.12820 0.36380 0.41712 0.50433 0.76889 0.92571 1.29333 1.54382 1.59896 1.73471 1.79453 2.06910 2.08726 2.26825 2.32740 2.34038 2.50899 2.54650 2.55831 2.56092 2.65938 2.86602 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.8220000000E+00 6.8220000000E+00 6.8220000000E+00 Bohr amu 6.35460000E+01 chkprim 0 ecut 8.00000000E+00 Hartree etotal1 -1.9742605583E+02 etotal2 -1.9742605583E+02 etotal3 -1.9742605583E+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 - fftalg 312 getden1 0 getden2 -1 getden3 2 getden4 2 getwfk1 0 getwfk2 0 getwfk3 2 getwfk4 0 iatsph3 1 iatsph4 1 iscf1 17 iscf2 17 iscf3 17 iscf4 -2 istwfk1 1 0 0 0 istwfk2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 istwfk3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 istwfk4 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 ixc 7 jdtset 1 2 3 4 kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 3.33333333E-01 -3.33333333E-01 0.00000000E+00 3.33333333E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 3.33333333E-01 -3.33333333E-01 -3.33333333E-01 3.33333333E-01 kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 3.33333333E-01 -3.33333333E-01 0.00000000E+00 3.33333333E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 3.33333333E-01 -3.33333333E-01 -3.33333333E-01 3.33333333E-01 kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-02 5.00000000E-02 0.00000000E+00 1.00000000E-01 1.00000000E-01 0.00000000E+00 1.50000000E-01 1.50000000E-01 0.00000000E+00 2.00000000E-01 2.00000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 3.00000000E-01 3.00000000E-01 0.00000000E+00 3.50000000E-01 3.50000000E-01 0.00000000E+00 4.00000000E-01 4.00000000E-01 0.00000000E+00 4.50000000E-01 4.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 5.00000000E-02 5.00000000E-01 5.50000000E-01 1.00000000E-01 5.00000000E-01 6.00000000E-01 1.50000000E-01 5.00000000E-01 6.50000000E-01 2.00000000E-01 5.00000000E-01 7.00000000E-01 2.50000000E-01 5.00000000E-01 7.50000000E-01 2.85714286E-01 5.00000000E-01 7.14285714E-01 3.21428571E-01 5.00000000E-01 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plowan_projcalc3 5 plowan_projcalc4 5 prtdos1 0 prtdos2 0 prtdos3 3 prtdos4 0 rprim 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00 shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00 shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00 shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup1 225 spgroup2 1 spgroup3 1 spgroup4 1 strten1 4.5486692389E-03 4.5486692389E-03 4.5486692389E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 4.5505574264E-03 4.5505279697E-03 4.5505123897E-03 3.5210581687E-10 -6.4606959466E-08 -5.1983977114E-08 strten3 4.5505622681E-03 4.5505330923E-03 4.5505178580E-03 2.7413535180E-10 -6.4354536354E-08 -5.1776238503E-08 symafm1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm2 1 symafm3 1 symafm4 1 symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 symrel2 1 0 0 0 1 0 0 0 1 symrel3 1 0 0 0 1 0 0 0 1 symrel4 1 0 0 0 1 0 0 0 1 tnons1 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 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 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 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 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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 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 1.00000 1.00000 1.00000 1.00000 1.00000 znucl 29.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - 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= 12.0 wall= 12.2 ================================================================================ Calculation completed. .Delivered 16 WARNINGs and 23 COMMENTs to log file. +Overall time at end (sec) : cpu= 12.0 wall= 12.2