.Version 9.11.6.1 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.1 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 : Wed 14 Feb 2024. - ( at 16h04 ) - input file -> t207.abi - output file -> t207.abo - root for input files -> t207i - root for output files -> t207o - inpspheads : Reading pseudopotential header in XML form from - /cea/home/l2/baguetl/WORK/pseudo/Pseudodojo_paw_pbe_standard/P.xml - inpspheads : Reading pseudopotential header in XML form from - /cea/home/l2/baguetl/WORK/pseudo/Pseudodojo_paw_pbe_standard/Al.xml invars1: COMMENT - With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default. invars1: COMMENT - With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default. invars1: COMMENT - With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default. invars1: COMMENT - With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default. DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2 nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 2 - mband = 12 mffmem = 1 mkmem = 8 mpw = 138 nfft = 4096 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 24 nfftf = 13824 ================================================================================ P This job should need less than 6.534 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.204 Mbytes ; DEN or POT disk file : 0.107 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 = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2 nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 2 - mband = 12 mffmem = 1 mkmem = 8 mpw = 138 nfft = 4096 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 24 nfftf = 13824 ================================================================================ P This job should need less than 6.534 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.204 Mbytes ; DEN or POT disk file : 0.107 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 = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2 nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 2 - mband = 12 mffmem = 1 mkmem = 8 mpw = 138 nfft = 4096 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 24 nfftf = 13824 ================================================================================ P This job should need less than 6.534 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.204 Mbytes ; DEN or POT disk file : 0.107 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 = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2 nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 2 - mband = 12 mffmem = 1 mkmem = 8 mpw = 138 nfft = 4096 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 24 nfftf = 13824 ================================================================================ P This job should need less than 6.534 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.204 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 1 - -outvars: echo values of preprocessed input variables -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 3.09737620E+01 2.69815390E+01 bandpp1 1 bandpp2 12 bandpp3 12 bandpp4 12 ecut 5.00000000E+00 Hartree - fftalg 512 istwfk 1 1 1 1 1 1 1 1 ixc -101130 jdtset 1 2 3 4 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptopt 3 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 1.41421356E+01 P mkmem 8 natom 2 nband 12 nbdbuf 4 ndtset 4 ngfft 16 16 16 ngfftdg 24 24 24 nkpt 8 nline 8 nspinor 2 nstep 15 nsym 1 ntypat 2 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 pawcpxocc 2 pawecutdg 1.00000000E+01 Hartree pawspnorb 1 prtden 0 prteig 0 prtwf 0 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 1 spnorbscl 1.0000000000E+02 tolvrs 1.00000000E-20 typat 1 2 useylm 1 wfoptalg1 0 wfoptalg2 14 wfoptalg3 114 wfoptalg4 111 wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 xangst 1.3335265656E+00 1.2938382750E+00 1.3097135913E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart 2.5200000000E+00 2.4450000000E+00 2.4750000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred 2.4000000000E-01 2.5500000000E-01 2.4900000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 znucl 15.00000 13.00000 ================================================================================ 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: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000 R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000 R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000 Unit cell volume ucvol= 2.5000000E+02 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= 16 16 16 ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794 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= 6.316547 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430 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= 14.212230 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /cea/home/l2/baguetl/WORK/pseudo/Pseudodojo_paw_pbe_standard/P.xml - pspatm: opening atomic psp file /cea/home/l2/baguetl/WORK/pseudo/Pseudodojo_paw_pbe_standard/P.xml - pspatm : Reading pseudopotential header in XML form from /cea/home/l2/baguetl/WORK/pseudo/Pseudodojo_paw_pbe_standard/P.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.90690075 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.40634E-03 BB= 0.60952E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60765221 mmax= 2001 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1773 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /cea/home/l2/baguetl/WORK/pseudo/Pseudodojo_paw_pbe_standard/Al.xml - pspatm: opening atomic psp file /cea/home/l2/baguetl/WORK/pseudo/Pseudodojo_paw_pbe_standard/Al.xml - pspatm : Reading pseudopotential header in XML form from /cea/home/l2/baguetl/WORK/pseudo/Pseudodojo_paw_pbe_standard/Al.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.90363307 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.46377E-03 BB= 0.60291E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60786206 mmax= 2001 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1771 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -2.65993774E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 133.375 133.250 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.8095101250562 -8.810E+00 8.998E-02 1.011E+00 ETOT 2 -8.8849039904043 -7.539E-02 2.472E-05 2.983E-01 ETOT 3 -8.8791108623356 5.793E-03 4.220E-04 7.819E-02 ETOT 4 -8.8781629044165 9.480E-04 7.262E-05 9.178E-03 ETOT 5 -8.8782869788965 -1.241E-04 3.991E-06 1.480E-03 ETOT 6 -8.8783634220707 -7.644E-05 1.117E-06 2.707E-04 ETOT 7 -8.8783662159075 -2.794E-06 1.737E-07 3.108E-05 ETOT 8 -8.8783690578235 -2.842E-06 6.267E-09 2.967E-06 ETOT 9 -8.8783690339229 2.390E-08 7.756E-10 4.762E-07 ETOT 10 -8.8783690269494 6.974E-09 2.441E-10 7.521E-09 ETOT 11 -8.8783690411501 -1.420E-08 2.089E-12 1.522E-09 ETOT 12 -8.8783690412827 -1.325E-10 2.851E-13 1.587E-10 ETOT 13 -8.8783690406085 6.742E-10 5.277E-14 1.487E-11 ETOT 14 -8.8783690405115 9.697E-11 3.482E-15 2.025E-12 ETOT 15 -8.8783690404799 3.163E-11 4.455E-16 7.441E-14 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.49429550E-04 sigma(3 2)= 3.56356883E-06 sigma(2 2)= -1.85110541E-04 sigma(3 1)= -4.80281259E-06 sigma(3 3)= -1.52631682E-04 sigma(2 1)= -2.97837191E-06 scprqt: WARNING - nstep= 15 was not enough SCF cycles to converge; density residual= 7.441E-14 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0000000, 5.0000000, ] - [ 5.0000000, 0.0000000, 5.0000000, ] - [ 5.0000000, 5.0000000, 0.0000000, ] lattice_lengths: [ 7.07107, 7.07107, 7.07107, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5000000E+02 convergence: {deltae: 3.163E-11, res2: 7.441E-14, residm: 4.455E-16, diffor: null, } etotal : -8.87836904E+00 entropy : 0.00000000E+00 fermie : 3.13469280E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.49429550E-04, -2.97837191E-06, -4.80281259E-06, ] - [ -2.97837191E-06, -1.85110541E-04, 3.56356883E-06, ] - [ -4.80281259E-06, 3.56356883E-06, -1.52631682E-04, ] pressure_GPa: 4.7777E+00 xred : - [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P] - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ 3.48918571E-03, -5.17472814E-03, -3.40747751E-03, ] - [ -3.48918571E-03, 5.17472814E-03, 3.40747751E-03, ] force_length_stats: {min: 7.11077571E-03, max: 7.11077571E-03, mean: 7.11077571E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90690 2.75942762 2 1.90363 0.83697731 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.546487141769840 Compensation charge over fine fft grid = -0.546468179874346 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: 1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015 0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311 0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001 0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001 -0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444 0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034 0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078 -0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.06507 -0.00000 -0.00000 -0.03915 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.06507 0.00000 -0.00000 0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.03915 -0.00000 -0.00000 -0.31285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 -0.00000 Atom # 1 - Component dwn-dwn === REAL PART: 1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015 0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311 0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001 0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001 -0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444 0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034 0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078 -0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.06507 0.00000 -0.00000 -0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.03915 -0.00000 -0.00000 0.31285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 -0.00000 Atom # 1 - Component up-dwn === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915 0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000 0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Atom # 1 - Component dwn-up === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915 0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000 0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Atom # 2 - 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Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.49429550E-04 sigma(3 2)= 3.56356883E-06 sigma(2 2)= -1.85110541E-04 sigma(3 1)= -4.80281259E-06 sigma(3 3)= -1.52631682E-04 sigma(2 1)= -2.97837191E-06 -Cartesian components of stress tensor (GPa) [Pressure= 4.7777E+00 GPa] - sigma(1 1)= -4.39636839E+00 sigma(3 2)= 1.04843797E-01 - sigma(2 2)= -5.44613924E+00 sigma(3 1)= -1.41303601E-01 - sigma(3 3)= -4.49057838E+00 sigma(2 1)= -8.76267123E-02 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000 R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000 R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000 Unit cell volume ucvol= 2.5000000E+02 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= 16 16 16 ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794 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= 6.316547 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430 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= 14.212230 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 133.375 133.250 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 14, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.9123973802164 -8.912E+00 2.414E-11 1.535E+00 ETOT 2 -8.8801453816623 3.225E-02 2.054E-15 1.474E-01 ETOT 3 -8.8780444809477 2.101E-03 2.615E-09 1.674E-02 ETOT 4 -8.8782373749545 -1.929E-04 4.334E-10 1.480E-03 ETOT 5 -8.8783530604008 -1.157E-04 8.521E-11 1.731E-04 ETOT 6 -8.8783689512078 -1.589E-05 2.234E-11 1.975E-05 ETOT 7 -8.8783690211588 -6.995E-08 7.484E-17 8.332E-07 ETOT 8 -8.8783689997434 2.142E-08 1.766E-17 5.980E-08 ETOT 9 -8.8783690309557 -3.121E-08 6.371E-20 3.766E-09 ETOT 10 -8.8783690443424 -1.339E-08 8.958E-21 2.345E-10 ETOT 11 -8.8783690418793 2.463E-09 1.704E-21 2.009E-11 ETOT 12 -8.8783690403242 1.555E-09 1.117E-22 5.411E-13 ETOT 13 -8.8783690404029 -7.874E-11 1.245E-24 2.508E-14 ETOT 14 -8.8783690404489 -4.601E-11 2.497E-25 8.592E-16 ETOT 15 -8.8783690404483 6.199E-13 1.433E-26 6.597E-17 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.49429605E-04 sigma(3 2)= 3.56358698E-06 sigma(2 2)= -1.85110626E-04 sigma(3 1)= -4.80279554E-06 sigma(3 3)= -1.52631736E-04 sigma(2 1)= -2.97840529E-06 scprqt: WARNING - nstep= 15 was not enough SCF cycles to converge; density residual= 6.597E-17 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0000000, 5.0000000, ] - [ 5.0000000, 0.0000000, 5.0000000, ] - [ 5.0000000, 5.0000000, 0.0000000, ] lattice_lengths: [ 7.07107, 7.07107, 7.07107, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5000000E+02 convergence: {deltae: 6.199E-13, res2: 6.597E-17, residm: 1.433E-26, diffor: null, } etotal : -8.87836904E+00 entropy : 0.00000000E+00 fermie : 3.13469281E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.49429605E-04, -2.97840529E-06, -4.80279554E-06, ] - [ -2.97840529E-06, -1.85110626E-04, 3.56358698E-06, ] - [ -4.80279554E-06, 3.56358698E-06, -1.52631736E-04, ] pressure_GPa: 4.7777E+00 xred : - [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P] - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ 3.48918260E-03, -5.17472807E-03, -3.40747081E-03, ] - [ -3.48918260E-03, 5.17472807E-03, 3.40747081E-03, ] force_length_stats: {min: 7.11077092E-03, max: 7.11077092E-03, mean: 7.11077092E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90690 2.75942760 2 1.90363 0.83697733 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.546487145415503 Compensation charge over fine fft grid = -0.546468177230718 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: 1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015 0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311 0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001 0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001 -0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444 0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034 0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078 -0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.06507 -0.00000 -0.00000 -0.03915 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.06507 0.00000 -0.00000 0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.03915 -0.00000 -0.00000 -0.31285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 -0.00000 Atom # 1 - Component dwn-dwn === REAL PART: 1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015 0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311 0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001 0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001 -0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444 0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034 0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078 -0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.06507 0.00000 -0.00000 -0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.03915 -0.00000 -0.00000 0.31285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 -0.00000 Atom # 1 - Component up-dwn === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915 0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000 0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Atom # 1 - Component dwn-up === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915 0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000 0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Atom # 2 - Component up-up === REAL PART: 0.32667 -0.06591 -0.00005 -0.00003 0.00003 -0.00053 -0.00026 0.00023 -0.06591 39.69657 0.00005 0.00005 -0.00005 0.00961 0.00444 -0.00367 -0.00005 0.00005 0.07396 -0.00000 0.00001 -0.16899 0.00004 -0.00005 -0.00003 0.00005 -0.00000 0.07396 0.00001 0.00004 -0.16895 -0.00011 0.00003 -0.00005 0.00001 0.00001 0.07396 -0.00005 -0.00011 -0.16895 -0.00053 0.00961 -0.16899 0.00004 -0.00005 24.75557 -0.00531 0.00626 -0.00026 0.00444 0.00004 -0.16895 -0.00011 -0.00531 24.75295 0.01292 0.00023 -0.00367 -0.00005 -0.00011 -0.16895 0.00626 0.01292 24.75269 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.01982 -0.00000 -0.00000 0.29345 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.01982 0.00000 -0.00000 -0.29345 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.29345 -0.00000 -0.00000 -4.83255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255 0.00000 -0.00000 Atom # 2 - 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Component magn (z) === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 === IMAGINARY PART: 0.00000 0.00000 0.00062 0.00035 -0.00124 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00062 -0.00001 -0.00000 -0.03351 -0.76997 0.00013 0.00008 -0.00354 -0.00035 -0.00000 0.03351 0.00000 0.01207 0.00020 -0.00000 0.00008 0.00124 -0.00003 0.76997 -0.01207 -0.00000 0.00348 0.00003 -0.00013 0.00000 -0.00000 -0.00013 -0.00020 -0.00348 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00354 -0.00008 0.00013 0.00001 0.00000 -0.00000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 56.547E-29; max= 14.329E-27 reduced coordinates (array xred) for 2 atoms 0.240000000000 0.255000000000 0.249000000000 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 2.5250E-02; max dE/dt= 4.2502E-02; dE/dt below (all hartree) 1 0.042501522704 -0.000438707467 0.008278577290 2 -0.043320466100 0.000378410425 -0.008576877395 cartesian coordinates (angstrom) at end: 1 1.33352656564680 1.29383827500255 1.30971359126025 2 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00348918260053 -0.00517472806907 -0.00340747081136 2 -0.00348918260053 0.00517472806907 0.00340747081136 frms,max,avg= 4.1054055E-03 5.1747281E-03 -2.302E-05 5.285E-05 2.905E-05 h/b cartesian forces (eV/Angstrom) at end: 1 0.17942096817374 -0.26609519377051 -0.17521917938766 2 -0.17942096817374 0.26609519377051 0.17521917938766 frms,max,avg= 2.1110842E-01 2.6609519E-01 -1.184E-03 2.718E-03 1.494E-03 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms Fermi (or HOMO) energy (hartree) = 0.31347 Average Vxc (hartree)= -0.33992 Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.19532 -0.19532 0.07456 0.07456 0.31183 0.31183 0.31347 0.31347 0.31758 0.31758 0.39969 0.39969 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 : 4.21907271333987E+00 hartree : 9.72660222535485E-01 xc : -3.21247524820816E+00 Ewald energy : -8.99667321169082E+00 psp_core : -1.06397509684384E-01 local_psp : -3.21752369758806E+00 spherical_terms : 1.46296768948976E+00 total_energy : -8.87836904180630E+00 total_energy_eV : -2.41592708047332E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 2, } comment : '"Double-counting" decomposition of free energy' band_energy : 5.44840878970691E-01 Ewald energy : -8.99667321169082E+00 psp_core : -1.06397509684384E-01 xc_dc : -3.84032624761482E-01 spherical_terms : 6.38934267176783E-02 total_energy_dc : -8.87836904044831E+00 total_energy_dc_eV : -2.41592708010379E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.49429605E-04 sigma(3 2)= 3.56358698E-06 sigma(2 2)= -1.85110626E-04 sigma(3 1)= -4.80279554E-06 sigma(3 3)= -1.52631736E-04 sigma(2 1)= -2.97840529E-06 -Cartesian components of stress tensor (GPa) [Pressure= 4.7777E+00 GPa] - sigma(1 1)= -4.39637003E+00 sigma(3 2)= 1.04844331E-01 - sigma(2 2)= -5.44614172E+00 sigma(3 1)= -1.41303099E-01 - sigma(3 3)= -4.49057995E+00 sigma(2 1)= -8.76276942E-02 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000 R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000 R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000 Unit cell volume ucvol= 2.5000000E+02 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= 16 16 16 ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794 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= 6.316547 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430 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= 14.212230 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 133.375 133.250 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 114, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.9123973803143 -8.912E+00 2.205E-15 1.535E+00 ETOT 2 -8.8801453690397 3.225E-02 5.382E-20 1.474E-01 ETOT 3 -8.8780444943232 2.101E-03 5.957E-13 1.674E-02 ETOT 4 -8.8782374002710 -1.929E-04 2.344E-14 1.480E-03 ETOT 5 -8.8783531245747 -1.157E-04 3.845E-15 1.726E-04 ETOT 6 -8.8783689518403 -1.583E-05 9.243E-16 1.975E-05 ETOT 7 -8.8783690206765 -6.884E-08 4.493E-17 8.360E-07 ETOT 8 -8.8783690000519 2.062E-08 1.705E-17 6.103E-08 ETOT 9 -8.8783690311021 -3.105E-08 5.959E-20 3.709E-09 ETOT 10 -8.8783690443344 -1.323E-08 9.354E-21 2.265E-10 ETOT 11 -8.8783690418825 2.452E-09 7.707E-21 2.000E-11 ETOT 12 -8.8783690403237 1.559E-09 8.094E-21 5.387E-13 ETOT 13 -8.8783690404032 -7.953E-11 9.890E-21 2.506E-14 ETOT 14 -8.8783690404490 -4.577E-11 6.258E-21 8.826E-16 ETOT 15 -8.8783690404484 6.057E-13 9.773E-21 7.100E-17 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.49429606E-04 sigma(3 2)= 3.56358682E-06 sigma(2 2)= -1.85110627E-04 sigma(3 1)= -4.80279450E-06 sigma(3 3)= -1.52631736E-04 sigma(2 1)= -2.97840496E-06 scprqt: WARNING - nstep= 15 was not enough SCF cycles to converge; density residual= 7.100E-17 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0000000, 5.0000000, ] - [ 5.0000000, 0.0000000, 5.0000000, ] - [ 5.0000000, 5.0000000, 0.0000000, ] lattice_lengths: [ 7.07107, 7.07107, 7.07107, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5000000E+02 convergence: {deltae: 6.057E-13, res2: 7.100E-17, residm: 9.773E-21, diffor: null, } etotal : -8.87836904E+00 entropy : 0.00000000E+00 fermie : 3.13469281E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.49429606E-04, -2.97840496E-06, -4.80279450E-06, ] - [ -2.97840496E-06, -1.85110627E-04, 3.56358682E-06, ] - [ -4.80279450E-06, 3.56358682E-06, -1.52631736E-04, ] pressure_GPa: 4.7777E+00 xred : - [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P] - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ 3.48918259E-03, -5.17472819E-03, -3.40747083E-03, ] - [ -3.48918259E-03, 5.17472819E-03, 3.40747083E-03, ] force_length_stats: {min: 7.11077102E-03, max: 7.11077102E-03, mean: 7.11077102E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90690 2.75942760 2 1.90363 0.83697733 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.546487145340441 Compensation charge over fine fft grid = -0.546468177235366 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: 1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015 0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311 0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001 0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001 -0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444 0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034 0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078 -0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.06507 -0.00000 -0.00000 -0.03915 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.06507 0.00000 -0.00000 0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.03915 -0.00000 -0.00000 -0.31285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 -0.00000 Atom # 1 - Component dwn-dwn === REAL PART: 1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015 0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311 0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001 0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001 -0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444 0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034 0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078 -0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.06507 0.00000 -0.00000 -0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.03915 -0.00000 -0.00000 0.31285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 -0.00000 Atom # 1 - Component up-dwn === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915 0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000 0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Atom # 1 - 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Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.49429606E-04 sigma(3 2)= 3.56358682E-06 sigma(2 2)= -1.85110627E-04 sigma(3 1)= -4.80279450E-06 sigma(3 3)= -1.52631736E-04 sigma(2 1)= -2.97840496E-06 -Cartesian components of stress tensor (GPa) [Pressure= 4.7777E+00 GPa] - sigma(1 1)= -4.39637004E+00 sigma(3 2)= 1.04844326E-01 - sigma(2 2)= -5.44614174E+00 sigma(3 1)= -1.41303069E-01 - sigma(3 3)= -4.49057996E+00 sigma(2 1)= -8.76276845E-02 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000 R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000 R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000 Unit cell volume ucvol= 2.5000000E+02 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= 16 16 16 ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794 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= 6.316547 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430 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= 14.212230 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 133.375 133.250 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 111, } tolerances: {tolvrs: 1.00E-20, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.9117715940660 -8.912E+00 3.135E-04 1.523E+00 ETOT 2 -8.8801531415980 3.162E-02 3.054E-08 1.494E-01 ETOT 3 -8.8780368029043 2.116E-03 1.787E-07 1.620E-02 ETOT 4 -8.8782403605863 -2.036E-04 4.752E-08 1.354E-03 ETOT 5 -8.8783578145814 -1.175E-04 6.934E-09 9.451E-05 ETOT 6 -8.8783688963511 -1.108E-05 8.937E-10 6.779E-06 ETOT 7 -8.8783690142617 -1.179E-07 1.026E-10 1.333E-06 ETOT 8 -8.8783689997830 1.448E-08 6.404E-12 1.150E-07 ETOT 9 -8.8783690292969 -2.951E-08 7.060E-13 3.469E-09 ETOT 10 -8.8783690447248 -1.543E-08 3.218E-14 2.307E-10 ETOT 11 -8.8783690417312 2.994E-09 1.498E-15 2.174E-11 ETOT 12 -8.8783690403998 1.331E-09 1.291E-16 1.528E-12 ETOT 13 -8.8783690404083 -8.484E-12 6.858E-18 3.482E-14 ETOT 14 -8.8783690404495 -4.113E-11 3.316E-19 9.064E-16 ETOT 15 -8.8783690404495 -1.066E-14 1.746E-20 1.554E-16 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.49429603E-04 sigma(3 2)= 3.56358787E-06 sigma(2 2)= -1.85110623E-04 sigma(3 1)= -4.80279666E-06 sigma(3 3)= -1.52631734E-04 sigma(2 1)= -2.97840596E-06 scprqt: WARNING - nstep= 15 was not enough SCF cycles to converge; density residual= 1.554E-16 exceeds tolvrs= 1.000E-20 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0000000, 5.0000000, ] - [ 5.0000000, 0.0000000, 5.0000000, ] - [ 5.0000000, 5.0000000, 0.0000000, ] lattice_lengths: [ 7.07107, 7.07107, 7.07107, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5000000E+02 convergence: {deltae: -1.066E-14, res2: 1.554E-16, residm: 1.746E-20, diffor: null, } etotal : -8.87836904E+00 entropy : 0.00000000E+00 fermie : 3.13469281E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.49429603E-04, -2.97840596E-06, -4.80279666E-06, ] - [ -2.97840596E-06, -1.85110623E-04, 3.56358787E-06, ] - [ -4.80279666E-06, 3.56358787E-06, -1.52631734E-04, ] pressure_GPa: 4.7777E+00 xred : - [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P] - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ 3.48918241E-03, -5.17472782E-03, -3.40747065E-03, ] - [ -3.48918241E-03, 5.17472782E-03, 3.40747065E-03, ] force_length_stats: {min: 7.11077058E-03, max: 7.11077058E-03, mean: 7.11077058E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90690 2.75942760 2 1.90363 0.83697733 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.546487145520579 Compensation charge over fine fft grid = -0.546468177418499 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: 1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015 0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311 0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001 0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001 -0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444 0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034 0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078 -0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.06507 -0.00000 -0.00000 -0.03915 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.06507 0.00000 -0.00000 0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.03915 -0.00000 -0.00000 -0.31285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 -0.00000 Atom # 1 - Component dwn-dwn === REAL PART: 1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015 0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311 0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001 0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001 -0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444 0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034 0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078 -0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.06507 0.00000 -0.00000 -0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.03915 -0.00000 -0.00000 0.31285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 -0.00000 Atom # 1 - Component up-dwn === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915 0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000 0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Atom # 1 - Component dwn-up === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915 0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000 0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Atom # 2 - Component up-up === REAL PART: 0.32667 -0.06591 -0.00005 -0.00003 0.00003 -0.00053 -0.00026 0.00023 -0.06591 39.69657 0.00005 0.00005 -0.00005 0.00961 0.00444 -0.00367 -0.00005 0.00005 0.07396 -0.00000 0.00001 -0.16899 0.00004 -0.00005 -0.00003 0.00005 -0.00000 0.07396 0.00001 0.00004 -0.16895 -0.00011 0.00003 -0.00005 0.00001 0.00001 0.07396 -0.00005 -0.00011 -0.16895 -0.00053 0.00961 -0.16899 0.00004 -0.00005 24.75557 -0.00531 0.00626 -0.00026 0.00444 0.00004 -0.16895 -0.00011 -0.00531 24.75295 0.01292 0.00023 -0.00367 -0.00005 -0.00011 -0.16895 0.00626 0.01292 24.75269 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.01982 -0.00000 -0.00000 0.29345 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.01982 0.00000 -0.00000 -0.29345 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.29345 -0.00000 -0.00000 -4.83255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255 0.00000 -0.00000 Atom # 2 - 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Component magn (y) === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 === IMAGINARY PART: -0.00000 -0.00000 -0.00002 -0.00055 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.01454 -0.01160 0.00000 -0.00009 -0.00008 0.00055 0.00001 0.01454 -0.00000 0.76619 -0.00004 -0.00028 0.00349 0.00018 0.00001 0.01160 -0.76619 -0.00000 -0.00003 -0.00349 0.00028 -0.00000 -0.00000 -0.00000 0.00004 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00009 0.00028 0.00349 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00008 -0.00349 -0.00028 -0.00000 -0.00001 -0.00000 Atom # 2 - Component magn (z) === REAL PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 === IMAGINARY PART: -0.00000 0.00000 0.00062 0.00035 -0.00124 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00062 -0.00001 -0.00000 -0.03351 -0.76997 0.00013 0.00008 -0.00354 -0.00035 -0.00000 0.03351 0.00000 0.01207 0.00020 -0.00000 0.00008 0.00124 -0.00003 0.76997 -0.01207 -0.00000 0.00348 0.00003 -0.00013 0.00000 -0.00000 -0.00013 -0.00020 -0.00348 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00354 -0.00008 0.00013 0.00001 0.00000 0.00000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 17.759E-22; max= 17.459E-21 reduced coordinates (array xred) for 2 atoms 0.240000000000 0.255000000000 0.249000000000 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 2.5250E-02; max dE/dt= 4.2502E-02; dE/dt below (all hartree) 1 0.042501520573 -0.000438707298 0.008278576971 2 -0.043320464166 0.000378410281 -0.008576877109 cartesian coordinates (angstrom) at end: 1 1.33352656564680 1.29383827500255 1.30971359126025 2 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00348918241191 -0.00517472781991 -0.00340747065405 2 -0.00348918241191 0.00517472781991 0.00340747065405 frms,max,avg= 4.1054053E-03 5.1747278E-03 -2.302E-05 5.285E-05 2.905E-05 h/b cartesian forces (eV/Angstrom) at end: 1 0.17942095847460 -0.26609518095810 -0.17521917129802 2 -0.17942095847460 0.26609518095810 0.17521917129802 frms,max,avg= 2.1110841E-01 2.6609518E-01 -1.184E-03 2.718E-03 1.494E-03 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms Fermi (or HOMO) energy (hartree) = 0.31347 Average Vxc (hartree)= -0.33992 Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.19532 -0.19532 0.07456 0.07456 0.31183 0.31183 0.31347 0.31347 0.31758 0.31758 0.39975 0.40001 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 4.21907271386318E+00 hartree : 9.72660222656885E-01 xc : -3.21247524852077E+00 Ewald energy : -8.99667321169082E+00 psp_core : -1.06397509684384E-01 local_psp : -3.21752369984561E+00 spherical_terms : 1.46296769006838E+00 total_energy : -8.87836904315314E+00 total_energy_eV : -2.41592708083981E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 4, } comment : '"Double-counting" decomposition of free energy' band_energy : 5.44840878998074E-01 Ewald energy : -8.99667321169082E+00 psp_core : -1.06397509684384E-01 xc_dc : -3.84032624886245E-01 spherical_terms : 6.38934268139018E-02 total_energy_dc : -8.87836904044947E+00 total_energy_dc_eV : -2.41592708010410E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.49429603E-04 sigma(3 2)= 3.56358787E-06 sigma(2 2)= -1.85110623E-04 sigma(3 1)= -4.80279666E-06 sigma(3 3)= -1.52631734E-04 sigma(2 1)= -2.97840596E-06 -Cartesian components of stress tensor (GPa) [Pressure= 4.7777E+00 GPa] - sigma(1 1)= -4.39636998E+00 sigma(3 2)= 1.04844357E-01 - sigma(2 2)= -5.44614165E+00 sigma(3 1)= -1.41303132E-01 - sigma(3 3)= -4.49057989E+00 sigma(2 1)= -8.76277141E-02 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 3.09737620E+01 2.69815390E+01 bandpp1 1 bandpp2 12 bandpp3 12 bandpp4 12 ecut 5.00000000E+00 Hartree etotal1 -8.8783690405E+00 etotal2 -8.8783690404E+00 etotal3 -8.8783690404E+00 etotal4 -8.8783690404E+00 fcart1 3.4891857057E-03 -5.1747281420E-03 -3.4074775106E-03 -3.4891857057E-03 5.1747281420E-03 3.4074775106E-03 fcart2 3.4891826005E-03 -5.1747280691E-03 -3.4074708114E-03 -3.4891826005E-03 5.1747280691E-03 3.4074708114E-03 fcart3 3.4891825937E-03 -5.1747281920E-03 -3.4074708324E-03 -3.4891825937E-03 5.1747281920E-03 3.4074708324E-03 fcart4 3.4891824119E-03 -5.1747278199E-03 -3.4074706540E-03 -3.4891824119E-03 5.1747278199E-03 3.4074706540E-03 - fftalg 512 istwfk 1 1 1 1 1 1 1 1 ixc -101130 jdtset 1 2 3 4 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptopt 3 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 1.41421356E+01 P mkmem 8 natom 2 nband 12 nbdbuf 4 ndtset 4 ngfft 16 16 16 ngfftdg 24 24 24 nkpt 8 nline 8 nspinor 2 nstep 15 nsym 1 ntypat 2 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 pawcpxocc 2 pawecutdg 1.00000000E+01 Hartree pawspnorb 1 prtden 0 prteig 0 prtwf 0 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 1 spnorbscl 1.0000000000E+02 strten1 -1.4942954954E-04 -1.8511054129E-04 -1.5263168241E-04 3.5635688292E-06 -4.8028125907E-06 -2.9783719141E-06 strten2 -1.4942960511E-04 -1.8511062579E-04 -1.5263173574E-04 3.5635869796E-06 -4.8027955390E-06 -2.9784052910E-06 strten3 -1.4942960572E-04 -1.8511062651E-04 -1.5263173631E-04 3.5635868215E-06 -4.8027945024E-06 -2.9784049584E-06 strten4 -1.4942960339E-04 -1.8511062334E-04 -1.5263173389E-04 3.5635878745E-06 -4.8027966570E-06 -2.9784059645E-06 tolvrs 1.00000000E-20 typat 1 2 useylm 1 wfoptalg1 0 wfoptalg2 14 wfoptalg3 114 wfoptalg4 111 wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 xangst 1.3335265656E+00 1.2938382750E+00 1.3097135913E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart 2.5200000000E+00 2.4450000000E+00 2.4750000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred 2.4000000000E-01 2.5500000000E-01 2.4900000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 znucl 15.00000 13.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] Parallel eigensolvers in plane-wave Density Functional Theory - A. Levitt and M. Torrent, Computer Phys. Comm. 187, 98-105 (2015). - Comment: in case Chebyshev Filtering algorithm is used (wfoptalg=1/111). - Strong suggestion to cite this paper in your publications. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#levitt2015 - - [2] 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 - - [3] Libxc: A library of exchange and correlation functionals for density functional theory. - M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012). - Comment: to be cited when LibXC is used (negative value of ixc) - Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012 - - [4] 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 - - [5] 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 - - [6] 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 - - Proc. 0 individual time (sec): cpu= 19.1 wall= 19.4 ================================================================================ Calculation completed. .Delivered 4 WARNINGs and 41 COMMENTs to log file. +Overall time at end (sec) : cpu= 19.1 wall= 19.4