vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:05:46 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.467 0.236 0.484- 5 1.64 6 1.64 2 0.526 0.480 0.386- 6 1.64 8 1.65 3 0.326 0.365 0.675- 7 1.64 5 1.64 4 0.319 0.613 0.588- 18 0.98 7 1.65 5 0.329 0.236 0.574- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.588 0.336 0.434- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.271 0.515 0.712- 14 1.49 13 1.50 3 1.64 4 1.65 8 0.535 0.645 0.383- 15 1.49 17 1.49 16 1.49 2 1.65 9 0.329 0.113 0.657- 5 1.49 10 0.213 0.239 0.481- 5 1.49 11 0.654 0.271 0.319- 6 1.48 12 0.683 0.355 0.547- 6 1.49 13 0.121 0.514 0.723- 7 1.50 14 0.335 0.557 0.839- 7 1.49 15 0.400 0.704 0.360- 8 1.49 16 0.622 0.686 0.269- 8 1.49 17 0.593 0.696 0.510- 8 1.49 18 0.300 0.709 0.590- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.466988850 0.236078070 0.484436520 0.526496180 0.479740870 0.386030780 0.325784360 0.365470070 0.674799980 0.318523070 0.612984980 0.587538820 0.329376450 0.236297750 0.573781020 0.587698530 0.335997670 0.434469740 0.270513710 0.515401170 0.711730320 0.534671340 0.644653900 0.383065290 0.329277810 0.113193200 0.657383220 0.212674930 0.239013540 0.480905930 0.653775360 0.271201970 0.318850600 0.682920210 0.355164560 0.547265300 0.121413160 0.514439100 0.722874240 0.335017310 0.557384340 0.839396180 0.399919880 0.704059830 0.360032610 0.621729400 0.685615500 0.268675330 0.593125160 0.696489100 0.510256710 0.300180400 0.709332350 0.589565390 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.46698885 0.23607807 0.48443652 0.52649618 0.47974087 0.38603078 0.32578436 0.36547007 0.67479998 0.31852307 0.61298498 0.58753882 0.32937645 0.23629775 0.57378102 0.58769853 0.33599767 0.43446974 0.27051371 0.51540117 0.71173032 0.53467134 0.64465390 0.38306529 0.32927781 0.11319320 0.65738322 0.21267493 0.23901354 0.48090593 0.65377536 0.27120197 0.31885060 0.68292021 0.35516456 0.54726530 0.12141316 0.51443910 0.72287424 0.33501731 0.55738434 0.83939618 0.39991988 0.70405983 0.36003261 0.62172940 0.68561550 0.26867533 0.59312516 0.69648910 0.51025671 0.30018040 0.70933235 0.58956539 position of ions in cartesian coordinates (Angst): 4.66988850 2.36078070 4.84436520 5.26496180 4.79740870 3.86030780 3.25784360 3.65470070 6.74799980 3.18523070 6.12984980 5.87538820 3.29376450 2.36297750 5.73781020 5.87698530 3.35997670 4.34469740 2.70513710 5.15401170 7.11730320 5.34671340 6.44653900 3.83065290 3.29277810 1.13193200 6.57383220 2.12674930 2.39013540 4.80905930 6.53775360 2.71201970 3.18850600 6.82920210 3.55164560 5.47265300 1.21413160 5.14439100 7.22874240 3.35017310 5.57384340 8.39396180 3.99919880 7.04059830 3.60032610 6.21729400 6.85615500 2.68675330 5.93125160 6.96489100 5.10256710 3.00180400 7.09332350 5.89565390 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1336 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3668808E+03 (-0.1431779E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2760.40760042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95582376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00305608 eigenvalues EBANDS = -271.47835394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.88078030 eV energy without entropy = 366.88383638 energy(sigma->0) = 366.88179900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3637903E+03 (-0.3504616E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2760.40760042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95582376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144961 eigenvalues EBANDS = -635.27318130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.09045863 eV energy without entropy = 3.08900902 energy(sigma->0) = 3.08997542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9866579E+02 (-0.9834622E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2760.40760042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95582376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02472296 eigenvalues EBANDS = -733.96223970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.57532642 eV energy without entropy = -95.60004938 energy(sigma->0) = -95.58356741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4559598E+01 (-0.4549809E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2760.40760042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95582376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03054538 eigenvalues EBANDS = -738.52766017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.13492447 eV energy without entropy = -100.16546985 energy(sigma->0) = -100.14510626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8917927E-01 (-0.8914302E-01) number of electron 49.9999871 magnetization augmentation part 2.6697855 magnetization Broyden mixing: rms(total) = 0.22213E+01 rms(broyden)= 0.22201E+01 rms(prec ) = 0.27315E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2760.40760042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95582376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03013113 eigenvalues EBANDS = -738.61642519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22410374 eV energy without entropy = -100.25423487 energy(sigma->0) = -100.23414745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8565903E+01 (-0.3059876E+01) number of electron 49.9999896 magnetization augmentation part 2.1105567 magnetization Broyden mixing: rms(total) = 0.11624E+01 rms(broyden)= 0.11620E+01 rms(prec ) = 0.12991E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1755 1.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2863.41714930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64457823 PAW double counting = 3105.49146439 -3043.90312596 entropy T*S EENTRO = 0.02613983 eigenvalues EBANDS = -632.22440810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65820072 eV energy without entropy = -91.68434055 energy(sigma->0) = -91.66691400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8463461E+00 (-0.1809740E+00) number of electron 49.9999899 magnetization augmentation part 2.0242381 magnetization Broyden mixing: rms(total) = 0.48245E+00 rms(broyden)= 0.48238E+00 rms(prec ) = 0.59217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2708 1.1370 1.4046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2890.28553631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74721808 PAW double counting = 4728.32264457 -4666.85209545 entropy T*S EENTRO = 0.02598911 eigenvalues EBANDS = -606.49437481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81185462 eV energy without entropy = -90.83784373 energy(sigma->0) = -90.82051766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4025695E+00 (-0.5699418E-01) number of electron 49.9999897 magnetization augmentation part 2.0468772 magnetization Broyden mixing: rms(total) = 0.16618E+00 rms(broyden)= 0.16616E+00 rms(prec ) = 0.23222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 2.1846 1.0989 1.0989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2905.88535657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00264880 PAW double counting = 5450.43583500 -5388.97093116 entropy T*S EENTRO = 0.02584801 eigenvalues EBANDS = -591.74162939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40928510 eV energy without entropy = -90.43513312 energy(sigma->0) = -90.41790111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9421460E-01 (-0.1324328E-01) number of electron 49.9999897 magnetization augmentation part 2.0508033 magnetization Broyden mixing: rms(total) = 0.45434E-01 rms(broyden)= 0.45407E-01 rms(prec ) = 0.93289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 2.3007 1.0542 1.1648 1.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2921.80605265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00020642 PAW double counting = 5749.10702008 -5687.69557116 entropy T*S EENTRO = 0.02489903 eigenvalues EBANDS = -576.66987241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31507050 eV energy without entropy = -90.33996953 energy(sigma->0) = -90.32337018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8303344E-02 (-0.3865188E-02) number of electron 49.9999898 magnetization augmentation part 2.0420707 magnetization Broyden mixing: rms(total) = 0.33154E-01 rms(broyden)= 0.33138E-01 rms(prec ) = 0.63902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4322 2.0778 2.0071 0.8833 1.0965 1.0965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2928.87043669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30029571 PAW double counting = 5778.82709406 -5717.42864888 entropy T*S EENTRO = 0.02519683 eigenvalues EBANDS = -569.88456838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30676716 eV energy without entropy = -90.33196398 energy(sigma->0) = -90.31516610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2726891E-02 (-0.6692526E-03) number of electron 49.9999898 magnetization augmentation part 2.0437418 magnetization Broyden mixing: rms(total) = 0.13470E-01 rms(broyden)= 0.13459E-01 rms(prec ) = 0.38606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4959 2.5819 2.3592 0.9301 0.9301 1.0871 1.0871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2931.76062629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33168639 PAW double counting = 5741.34874949 -5679.92091487 entropy T*S EENTRO = 0.02597746 eigenvalues EBANDS = -567.05866641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30949405 eV energy without entropy = -90.33547151 energy(sigma->0) = -90.31815320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2046071E-02 (-0.3253898E-03) number of electron 49.9999898 magnetization augmentation part 2.0439783 magnetization Broyden mixing: rms(total) = 0.10910E-01 rms(broyden)= 0.10908E-01 rms(prec ) = 0.24846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5754 2.9316 2.6396 1.2215 1.1012 1.1012 1.0163 1.0163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2935.05467782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42433381 PAW double counting = 5735.13453015 -5673.69483955 entropy T*S EENTRO = 0.02578578 eigenvalues EBANDS = -563.87097268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31154012 eV energy without entropy = -90.33732590 energy(sigma->0) = -90.32013538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.4818553E-02 (-0.2686343E-03) number of electron 49.9999898 magnetization augmentation part 2.0447510 magnetization Broyden mixing: rms(total) = 0.81823E-02 rms(broyden)= 0.81765E-02 rms(prec ) = 0.14565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6884 3.5772 2.4224 2.4224 1.1207 1.1207 0.9320 0.9557 0.9557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2936.96447349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43286502 PAW double counting = 5717.69067582 -5656.23946091 entropy T*S EENTRO = 0.02558911 eigenvalues EBANDS = -561.98585441 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31635867 eV energy without entropy = -90.34194779 energy(sigma->0) = -90.32488838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.4185176E-02 (-0.1067792E-03) number of electron 49.9999898 magnetization augmentation part 2.0427215 magnetization Broyden mixing: rms(total) = 0.45643E-02 rms(broyden)= 0.45619E-02 rms(prec ) = 0.77833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7637 4.6893 2.6045 2.2625 1.1870 1.1070 1.1070 0.9333 0.9913 0.9913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2938.25689444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47023441 PAW double counting = 5729.85421517 -5668.40737458 entropy T*S EENTRO = 0.02570334 eigenvalues EBANDS = -560.73072794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32054385 eV energy without entropy = -90.34624719 energy(sigma->0) = -90.32911163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1800638E-02 (-0.2980097E-04) number of electron 49.9999898 magnetization augmentation part 2.0432845 magnetization Broyden mixing: rms(total) = 0.22552E-02 rms(broyden)= 0.22535E-02 rms(prec ) = 0.46016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8071 5.3935 2.6638 2.3624 1.2469 1.2469 0.9436 1.1065 1.1065 1.0003 1.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2938.32132957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45644870 PAW double counting = 5722.27502685 -5660.82559098 entropy T*S EENTRO = 0.02571956 eigenvalues EBANDS = -560.65691923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32234449 eV energy without entropy = -90.34806405 energy(sigma->0) = -90.33091767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1666782E-02 (-0.1392118E-04) number of electron 49.9999898 magnetization augmentation part 2.0435848 magnetization Broyden mixing: rms(total) = 0.12218E-02 rms(broyden)= 0.12214E-02 rms(prec ) = 0.25093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9171 6.1455 2.9810 2.5229 1.9648 1.0050 1.0050 1.1419 1.1419 1.1303 1.1303 0.9196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2938.34819800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44982486 PAW double counting = 5722.17538121 -5660.72579053 entropy T*S EENTRO = 0.02570624 eigenvalues EBANDS = -560.62523525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32401127 eV energy without entropy = -90.34971751 energy(sigma->0) = -90.33258001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.9120017E-03 (-0.8520638E-05) number of electron 49.9999898 magnetization augmentation part 2.0435489 magnetization Broyden mixing: rms(total) = 0.61414E-03 rms(broyden)= 0.61402E-03 rms(prec ) = 0.10953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0107 6.9850 3.5790 2.4420 2.4420 1.0064 1.0064 1.1333 1.1333 1.2469 1.2469 0.9178 0.9889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2938.38111046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44760821 PAW double counting = 5723.24008207 -5661.79073338 entropy T*S EENTRO = 0.02571805 eigenvalues EBANDS = -560.59078795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32492327 eV energy without entropy = -90.35064132 energy(sigma->0) = -90.33349595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2587536E-03 (-0.2450540E-05) number of electron 49.9999898 magnetization augmentation part 2.0435396 magnetization Broyden mixing: rms(total) = 0.47223E-03 rms(broyden)= 0.47204E-03 rms(prec ) = 0.70461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0222 7.2358 3.8707 2.5035 2.2697 1.4836 1.4836 1.0028 1.0028 1.3028 1.1295 1.1295 0.9373 0.9373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2938.34983330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44532382 PAW double counting = 5723.02821367 -5661.57847746 entropy T*S EENTRO = 0.02571012 eigenvalues EBANDS = -560.62041907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32518202 eV energy without entropy = -90.35089215 energy(sigma->0) = -90.33375207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.9904969E-04 (-0.8178283E-06) number of electron 49.9999898 magnetization augmentation part 2.0435506 magnetization Broyden mixing: rms(total) = 0.28616E-03 rms(broyden)= 0.28603E-03 rms(prec ) = 0.42916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0669 7.6307 4.3681 2.5619 2.5619 1.9995 1.4344 1.0057 1.0057 1.1342 1.1342 0.9308 0.9633 1.1032 1.1032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2938.34292325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44575951 PAW double counting = 5723.40054426 -5661.95070839 entropy T*S EENTRO = 0.02570454 eigenvalues EBANDS = -560.62795794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32528107 eV energy without entropy = -90.35098561 energy(sigma->0) = -90.33384925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.4800683E-04 (-0.8017264E-06) number of electron 49.9999898 magnetization augmentation part 2.0435431 magnetization Broyden mixing: rms(total) = 0.31125E-03 rms(broyden)= 0.31110E-03 rms(prec ) = 0.40750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0282 7.7376 4.5817 2.7672 2.4709 2.1364 1.1473 1.1473 1.2503 1.1163 1.1163 1.0601 0.9860 0.9077 0.9990 0.9990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2938.34600476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44614787 PAW double counting = 5723.37466429 -5661.92486392 entropy T*S EENTRO = 0.02571221 eigenvalues EBANDS = -560.62528495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32532908 eV energy without entropy = -90.35104129 energy(sigma->0) = -90.33389982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.8696116E-05 (-0.2050610E-06) number of electron 49.9999898 magnetization augmentation part 2.0435431 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.08914899 -Hartree energ DENC = -2938.35131691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44649694 PAW double counting = 5723.50801944 -5662.05835750 entropy T*S EENTRO = 0.02571274 eigenvalues EBANDS = -560.62019267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32533778 eV energy without entropy = -90.35105051 energy(sigma->0) = -90.33390869 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6469 2 -79.5409 3 -79.7058 4 -79.6807 5 -93.1373 6 -93.0227 7 -93.0126 8 -92.5714 9 -39.7114 10 -39.6796 11 -39.5972 12 -39.6030 13 -39.5045 14 -39.5024 15 -39.5016 16 -39.3925 17 -39.5437 18 -43.9555 E-fermi : -5.7040 XC(G=0): -2.6381 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2606 2.00000 2 -23.9614 2.00000 3 -23.6113 2.00000 4 -23.2960 2.00000 5 -14.0476 2.00000 6 -13.3643 2.00000 7 -12.5098 2.00000 8 -11.4610 2.00000 9 -10.4366 2.00000 10 -9.9844 2.00000 11 -9.4159 2.00000 12 -9.3071 2.00000 13 -8.8779 2.00000 14 -8.6983 2.00000 15 -8.3652 2.00000 16 -8.1455 2.00000 17 -7.8234 2.00000 18 -7.2971 2.00000 19 -7.2323 2.00000 20 -7.0631 2.00000 21 -6.7892 2.00000 22 -6.2750 2.00041 23 -6.2479 2.00082 24 -5.9803 2.06486 25 -5.8455 1.92503 26 -0.0317 0.00000 27 0.2150 0.00000 28 0.4330 0.00000 29 0.6415 0.00000 30 0.8723 0.00000 31 1.2423 0.00000 32 1.3759 0.00000 33 1.4551 0.00000 34 1.6063 0.00000 35 1.7220 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2610 2.00000 2 -23.9620 2.00000 3 -23.6117 2.00000 4 -23.2966 2.00000 5 -14.0478 2.00000 6 -13.3647 2.00000 7 -12.5102 2.00000 8 -11.4616 2.00000 9 -10.4355 2.00000 10 -9.9853 2.00000 11 -9.4180 2.00000 12 -9.3074 2.00000 13 -8.8772 2.00000 14 -8.6983 2.00000 15 -8.3656 2.00000 16 -8.1461 2.00000 17 -7.8242 2.00000 18 -7.2978 2.00000 19 -7.2335 2.00000 20 -7.0655 2.00000 21 -6.7902 2.00000 22 -6.2749 2.00041 23 -6.2485 2.00081 24 -5.9764 2.06613 25 -5.8518 1.94567 26 0.0993 0.00000 27 0.2480 0.00000 28 0.4468 0.00000 29 0.6435 0.00000 30 0.7853 0.00000 31 0.9872 0.00000 32 1.3551 0.00000 33 1.3805 0.00000 34 1.6528 0.00000 35 1.8066 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2611 2.00000 2 -23.9618 2.00000 3 -23.6118 2.00000 4 -23.2966 2.00000 5 -14.0470 2.00000 6 -13.3644 2.00000 7 -12.5126 2.00000 8 -11.4620 2.00000 9 -10.4320 2.00000 10 -9.9848 2.00000 11 -9.4160 2.00000 12 -9.3147 2.00000 13 -8.8772 2.00000 14 -8.6983 2.00000 15 -8.3663 2.00000 16 -8.1474 2.00000 17 -7.8248 2.00000 18 -7.2940 2.00000 19 -7.2308 2.00000 20 -7.0640 2.00000 21 -6.7881 2.00000 22 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-0.012 -0.006 0.056 -0.087 0.398 0.016 -0.024 0.073 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -92.19853 1147.42507 -89.13950 -53.26430 -88.41106 -657.99455 Hartree 697.42493 1516.66844 724.25447 -37.55331 -54.84917 -471.76615 E(xc) -204.43650 -203.26891 -204.46365 -0.05202 -0.07810 -0.40887 Local -1199.09909 -3199.84923 -1231.41176 86.30063 140.83307 1116.19002 n-local 16.36694 16.39909 16.45520 -0.35461 -0.26185 0.22515 augment 8.12839 5.54312 8.15708 0.30814 0.12779 0.51356 Kinetic 763.39261 705.92465 766.17873 4.91358 2.52791 12.58619 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8881963 -3.6247001 -2.4363875 0.2981055 -0.1114181 -0.6546476 in kB -4.6274027 -5.8074124 -3.9035248 0.4776179 -0.1785115 -1.0488615 external PRESSURE = -4.7794466 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.455E+02 0.192E+03 0.605E+02 0.491E+02 -.211E+03 -.684E+02 -.361E+01 0.192E+02 0.781E+01 0.574E-03 -.840E-03 -.182E-03 -.370E+02 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0.206E-03 -.572E-03 -.372E-04 ----------------------------------------------------------------------------------------------- 0.156E+02 -.358E+02 -.256E+02 -.711E-14 0.426E-13 -.693E-13 -.156E+02 0.358E+02 0.256E+02 0.290E-02 -.932E-03 -.761E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66989 2.36078 4.84437 0.006354 0.009360 -0.016994 5.26496 4.79741 3.86031 0.024290 0.050248 -0.018753 3.25784 3.65470 6.74800 -0.073729 0.022625 0.027520 3.18523 6.12985 5.87539 -0.075975 0.609274 -0.081629 3.29376 2.36298 5.73781 -0.011271 -0.002390 0.004317 5.87699 3.35998 4.34470 -0.040371 0.040578 -0.034025 2.70514 5.15401 7.11730 -0.063909 -0.054228 0.188220 5.34671 6.44654 3.83065 -0.029384 0.022066 -0.066883 3.29278 1.13193 6.57383 0.000475 -0.004339 -0.015199 2.12675 2.39014 4.80906 -0.006224 0.019711 0.036533 6.53775 2.71202 3.18851 0.025975 -0.079931 -0.068055 6.82920 3.55165 5.47265 0.033723 0.065621 0.042586 1.21413 5.14439 7.22874 0.070942 -0.028946 0.015252 3.35017 5.57384 8.39396 -0.059094 -0.047718 -0.000922 3.99920 7.04060 3.60033 0.065115 -0.042192 -0.059130 6.21729 6.85615 2.68675 0.064457 -0.026253 0.020747 5.93125 6.96489 5.10257 0.018122 0.019310 -0.018143 3.00180 7.09332 5.89565 0.050504 -0.572796 0.044557 ----------------------------------------------------------------------------------- total drift: 0.029687 -0.021099 0.020316 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3253377769 eV energy without entropy= -90.3510505123 energy(sigma->0) = -90.33390869 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.972 0.005 4.214 2 1.233 2.976 0.005 4.214 3 1.234 2.980 0.005 4.218 4 1.244 2.949 0.010 4.203 5 0.671 0.957 0.308 1.937 6 0.671 0.961 0.310 1.942 7 0.673 0.961 0.302 1.936 8 0.686 0.971 0.203 1.860 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.150 0.005 0.000 0.156 -------------------------------------------------- tot 9.16 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 153.674 User time (sec): 152.779 System time (sec): 0.896 Elapsed time (sec): 154.059 Maximum memory used (kb): 885444. Average memory used (kb): N/A Minor page faults: 160150 Major page faults: 0 Voluntary context switches: 3824