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 08:16:06 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 0.458 0.265 0.490- 6 1.63 5 1.64 2 0.532 0.492 0.366- 6 1.64 8 1.65 3 0.312 0.356 0.700- 5 1.64 7 1.65 4 0.259 0.609 0.606- 18 0.97 7 1.65 5 0.327 0.240 0.585- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.584 0.349 0.428- 11 1.49 12 1.49 1 1.63 2 1.64 7 0.244 0.503 0.732- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.561 0.654 0.357- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.345 0.110 0.654- 5 1.48 10 0.206 0.239 0.498- 5 1.49 11 0.642 0.268 0.318- 6 1.49 12 0.682 0.377 0.536- 6 1.49 13 0.097 0.487 0.748- 7 1.48 14 0.311 0.554 0.854- 7 1.49 15 0.436 0.721 0.311- 8 1.49 16 0.673 0.681 0.262- 8 1.49 17 0.601 0.708 0.491- 8 1.50 18 0.340 0.659 0.595- 4 0.97 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) 0.458131740 0.265022890 0.490026070 0.531760120 0.492162820 0.366081920 0.311796370 0.355645670 0.700057650 0.258654130 0.608885390 0.606410270 0.326804130 0.239897390 0.584625750 0.583643850 0.349294790 0.427821780 0.243840570 0.502646650 0.732023820 0.561385330 0.654097370 0.356622120 0.344762950 0.110087170 0.654297490 0.205671120 0.239384760 0.497658030 0.641875700 0.268323520 0.317772570 0.682223870 0.377388320 0.536003090 0.097286810 0.486605440 0.748412660 0.311183080 0.554320770 0.854282640 0.436356000 0.720629940 0.310845420 0.673487370 0.681213720 0.261980840 0.600738240 0.707969730 0.491195430 0.340484940 0.658941790 0.594940370 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) 0.45813174 0.26502289 0.49002607 0.53176012 0.49216282 0.36608192 0.31179637 0.35564567 0.70005765 0.25865413 0.60888539 0.60641027 0.32680413 0.23989739 0.58462575 0.58364385 0.34929479 0.42782178 0.24384057 0.50264665 0.73202382 0.56138533 0.65409737 0.35662212 0.34476295 0.11008717 0.65429749 0.20567112 0.23938476 0.49765803 0.64187570 0.26832352 0.31777257 0.68222387 0.37738832 0.53600309 0.09728681 0.48660544 0.74841266 0.31118308 0.55432077 0.85428264 0.43635600 0.72062994 0.31084542 0.67348737 0.68121372 0.26198084 0.60073824 0.70796973 0.49119543 0.34048494 0.65894179 0.59494037 position of ions in cartesian coordinates (Angst): 4.58131740 2.65022890 4.90026070 5.31760120 4.92162820 3.66081920 3.11796370 3.55645670 7.00057650 2.58654130 6.08885390 6.06410270 3.26804130 2.39897390 5.84625750 5.83643850 3.49294790 4.27821780 2.43840570 5.02646650 7.32023820 5.61385330 6.54097370 3.56622120 3.44762950 1.10087170 6.54297490 2.05671120 2.39384760 4.97658030 6.41875700 2.68323520 3.17772570 6.82223870 3.77388320 5.36003090 0.97286810 4.86605440 7.48412660 3.11183080 5.54320770 8.54282640 4.36356000 7.20629940 3.10845420 6.73487370 6.81213720 2.61980840 6.00738240 7.07969730 4.91195430 3.40484940 6.58941790 5.94940370 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1345 Maximum index for augmentation-charges 4063 (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 : 624 total energy-change (2. order) : 0.3663003E+03 (-0.1429831E+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 = 837.15129204 -Hartree energ DENC = -2631.45251269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82145073 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00403547 eigenvalues EBANDS = -271.94066874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.30034386 eV energy without entropy = 366.30437933 energy(sigma->0) = 366.30168901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3660283E+03 (-0.3553712E+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 = 837.15129204 -Hartree energ DENC = -2631.45251269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82145073 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00360879 eigenvalues EBANDS = -637.97661593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.27204093 eV energy without entropy = 0.26843214 energy(sigma->0) = 0.27083800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.9590801E+02 (-0.9557888E+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 = 837.15129204 -Hartree energ DENC = -2631.45251269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82145073 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02241493 eigenvalues EBANDS = -733.90343375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.63597075 eV energy without entropy = -95.65838568 energy(sigma->0) = -95.64344239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4616914E+01 (-0.4606668E+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 = 837.15129204 -Hartree energ DENC = -2631.45251269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82145073 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02784702 eigenvalues EBANDS = -738.52578012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25288503 eV energy without entropy = -100.28073205 energy(sigma->0) = -100.26216737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9223998E-01 (-0.9221113E-01) number of electron 50.0000024 magnetization augmentation part 2.6725914 magnetization Broyden mixing: rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01 rms(prec ) = 0.27349E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2631.45251269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82145073 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02755108 eigenvalues EBANDS = -738.61772417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34512501 eV energy without entropy = -100.37267610 energy(sigma->0) = -100.35430871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8668690E+01 (-0.3099766E+01) number of electron 50.0000021 magnetization augmentation part 2.1095660 magnetization Broyden mixing: rms(total) = 0.11728E+01 rms(broyden)= 0.11724E+01 rms(prec ) = 0.13057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 1.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2734.69717811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60748536 PAW double counting = 3105.99278189 -3044.41012205 entropy T*S EENTRO = 0.02346004 eigenvalues EBANDS = -631.97930537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67643501 eV energy without entropy = -91.69989505 energy(sigma->0) = -91.68425502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8222161E+00 (-0.1811504E+00) number of electron 50.0000020 magnetization augmentation part 2.0219597 magnetization Broyden mixing: rms(total) = 0.48465E+00 rms(broyden)= 0.48458E+00 rms(prec ) = 0.59069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 1.1412 1.3750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2760.91963181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70612910 PAW double counting = 4738.37788101 -4676.90503629 entropy T*S EENTRO = 0.02169252 eigenvalues EBANDS = -606.92169668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85421894 eV energy without entropy = -90.87591146 energy(sigma->0) = -90.86144978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3802666E+00 (-0.5538548E-01) number of electron 50.0000020 magnetization augmentation part 2.0451174 magnetization Broyden mixing: rms(total) = 0.16956E+00 rms(broyden)= 0.16955E+00 rms(prec ) = 0.22963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.2002 1.0999 1.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2775.73079712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94093949 PAW double counting = 5447.93736009 -5386.46530552 entropy T*S EENTRO = 0.02129336 eigenvalues EBANDS = -592.96388589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47395235 eV energy without entropy = -90.49524571 energy(sigma->0) = -90.48105013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8472682E-01 (-0.1347138E-01) number of electron 50.0000020 magnetization augmentation part 2.0485613 magnetization Broyden mixing: rms(total) = 0.42670E-01 rms(broyden)= 0.42647E-01 rms(prec ) = 0.83988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5421 2.4107 1.1056 1.1056 1.5464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2791.66352698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97857060 PAW double counting = 5759.26447158 -5697.84780591 entropy T*S EENTRO = 0.02103470 eigenvalues EBANDS = -577.92841274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38922553 eV energy without entropy = -90.41026022 energy(sigma->0) = -90.39623709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4446274E-02 (-0.4863298E-02) number of electron 50.0000020 magnetization augmentation part 2.0378163 magnetization Broyden mixing: rms(total) = 0.32809E-01 rms(broyden)= 0.32794E-01 rms(prec ) = 0.54171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 2.2525 2.2525 0.9188 1.1229 1.1229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2800.47210346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35803201 PAW double counting = 5799.77466835 -5738.37311205 entropy T*S EENTRO = 0.02070770 eigenvalues EBANDS = -569.47941504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38477925 eV energy without entropy = -90.40548695 energy(sigma->0) = -90.39168182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3789006E-02 (-0.7766881E-03) number of electron 50.0000020 magnetization augmentation part 2.0410271 magnetization Broyden mixing: rms(total) = 0.11688E-01 rms(broyden)= 0.11685E-01 rms(prec ) = 0.30715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 2.6524 2.0644 1.0712 1.0712 1.2005 1.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2800.87695757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27863522 PAW double counting = 5742.27392160 -5680.83757237 entropy T*S EENTRO = 0.02052392 eigenvalues EBANDS = -569.03356229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38856826 eV energy without entropy = -90.40909217 energy(sigma->0) = -90.39540956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3062726E-02 (-0.6595822E-03) number of electron 50.0000020 magnetization augmentation part 2.0447803 magnetization Broyden mixing: rms(total) = 0.13591E-01 rms(broyden)= 0.13583E-01 rms(prec ) = 0.23795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 2.6395 2.6395 1.1470 1.1470 0.9798 1.0252 1.0252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2803.29761767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35258259 PAW double counting = 5742.95650969 -5681.50872985 entropy T*S EENTRO = 0.02021293 eigenvalues EBANDS = -566.70103190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39163098 eV energy without entropy = -90.41184391 energy(sigma->0) = -90.39836863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.2560169E-02 (-0.1961982E-03) number of electron 50.0000020 magnetization augmentation part 2.0425528 magnetization Broyden mixing: rms(total) = 0.80859E-02 rms(broyden)= 0.80836E-02 rms(prec ) = 0.14940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6348 3.3197 2.5215 2.0282 0.9333 1.0814 1.0814 1.0565 1.0565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2804.34411323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35245850 PAW double counting = 5728.33147525 -5666.88202808 entropy T*S EENTRO = 0.02020182 eigenvalues EBANDS = -565.65862865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39419115 eV energy without entropy = -90.41439297 energy(sigma->0) = -90.40092509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3067800E-02 (-0.1302142E-03) number of electron 50.0000020 magnetization augmentation part 2.0412638 magnetization Broyden mixing: rms(total) = 0.70646E-02 rms(broyden)= 0.70623E-02 rms(prec ) = 0.10275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6958 4.2391 2.4365 2.4365 1.1628 1.1628 1.0724 0.8965 0.9275 0.9275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2805.81802212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39398866 PAW double counting = 5739.56351546 -5678.11406937 entropy T*S EENTRO = 0.02007285 eigenvalues EBANDS = -564.22918766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39725895 eV energy without entropy = -90.41733180 energy(sigma->0) = -90.40394990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1780372E-02 (-0.3021211E-04) number of electron 50.0000020 magnetization augmentation part 2.0405431 magnetization Broyden mixing: rms(total) = 0.53521E-02 rms(broyden)= 0.53514E-02 rms(prec ) = 0.75997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7870 5.1801 2.6619 2.3950 1.4938 1.0556 1.0556 1.0871 1.0871 0.9268 0.9268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2806.30510386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40540297 PAW double counting = 5741.10671015 -5679.65920491 entropy T*S EENTRO = 0.01998975 eigenvalues EBANDS = -563.75327665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39903932 eV energy without entropy = -90.41902908 energy(sigma->0) = -90.40570257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1426480E-02 (-0.1009904E-03) number of electron 50.0000020 magnetization augmentation part 2.0428333 magnetization Broyden mixing: rms(total) = 0.38208E-02 rms(broyden)= 0.38151E-02 rms(prec ) = 0.52229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8368 5.9406 2.8056 2.5410 1.7883 1.0246 1.0246 1.1328 1.1328 0.9616 0.9616 0.8913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2806.17041143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38609244 PAW double counting = 5733.92208405 -5672.47001516 entropy T*S EENTRO = 0.01996797 eigenvalues EBANDS = -563.87462691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40046580 eV energy without entropy = -90.42043377 energy(sigma->0) = -90.40712179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.5942035E-03 (-0.1229313E-04) number of electron 50.0000020 magnetization augmentation part 2.0426158 magnetization Broyden mixing: rms(total) = 0.27648E-02 rms(broyden)= 0.27647E-02 rms(prec ) = 0.34712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8189 6.1614 2.8961 2.3710 2.1012 1.0556 1.0556 1.1731 1.1731 0.9922 0.9922 0.9274 0.9274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2806.23626370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38681865 PAW double counting = 5736.09605320 -5674.64529662 entropy T*S EENTRO = 0.01999730 eigenvalues EBANDS = -563.80881207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40106001 eV energy without entropy = -90.42105731 energy(sigma->0) = -90.40772577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3057206E-03 (-0.1079062E-04) number of electron 50.0000020 magnetization augmentation part 2.0423131 magnetization Broyden mixing: rms(total) = 0.81092E-03 rms(broyden)= 0.80861E-03 rms(prec ) = 0.11957E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9455 7.1141 3.5226 2.4890 2.3001 1.5749 1.0714 1.0714 1.1726 1.1726 1.0039 1.0039 0.8976 0.8976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2806.20436131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38416081 PAW double counting = 5737.39063728 -5675.93976297 entropy T*S EENTRO = 0.01998619 eigenvalues EBANDS = -563.83846896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40136573 eV energy without entropy = -90.42135192 energy(sigma->0) = -90.40802779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 529 total energy-change (2. order) :-0.1805290E-03 (-0.2920737E-05) number of electron 50.0000020 magnetization augmentation part 2.0420075 magnetization Broyden mixing: rms(total) = 0.55833E-03 rms(broyden)= 0.55762E-03 rms(prec ) = 0.74410E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9195 7.2511 3.9244 2.6215 2.2419 1.6949 1.0652 1.0652 1.1029 1.1029 1.0864 1.0864 0.9477 0.8416 0.8416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2806.23639436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38638439 PAW double counting = 5739.62377636 -5678.17347446 entropy T*S EENTRO = 0.01997076 eigenvalues EBANDS = -563.80825218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40154626 eV energy without entropy = -90.42151702 energy(sigma->0) = -90.40820318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3295232E-04 (-0.3463829E-06) number of electron 50.0000020 magnetization augmentation part 2.0419841 magnetization Broyden mixing: rms(total) = 0.54100E-03 rms(broyden)= 0.54096E-03 rms(prec ) = 0.68643E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9679 7.4708 4.1856 2.4680 2.4680 1.7578 1.7578 1.0803 1.0803 1.2165 1.2165 1.0738 1.0738 0.9388 0.8650 0.8650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2806.22875393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38599835 PAW double counting = 5739.30486906 -5677.85444885 entropy T*S EENTRO = 0.01998299 eigenvalues EBANDS = -563.81567006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40157921 eV energy without entropy = -90.42156220 energy(sigma->0) = -90.40824020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.4866247E-04 (-0.1076805E-05) number of electron 50.0000020 magnetization augmentation part 2.0420628 magnetization Broyden mixing: rms(total) = 0.36427E-03 rms(broyden)= 0.36405E-03 rms(prec ) = 0.46940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9566 7.6245 4.4907 2.8078 2.8078 2.0505 1.6171 1.0716 1.0716 1.0783 1.0783 1.0821 1.0821 0.9059 0.8707 0.8330 0.8330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2806.20478203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38502023 PAW double counting = 5737.78700755 -5676.33631798 entropy T*S EENTRO = 0.01999672 eigenvalues EBANDS = -563.83899560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40162787 eV energy without entropy = -90.42162460 energy(sigma->0) = -90.40829345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4886746E-05 (-0.3346317E-06) number of electron 50.0000020 magnetization augmentation part 2.0420628 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.15129204 -Hartree energ DENC = -2806.20735501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38525177 PAW double counting = 5737.88189942 -5676.43120947 entropy T*S EENTRO = 0.01998523 eigenvalues EBANDS = -563.83664792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40163276 eV energy without entropy = -90.42161798 energy(sigma->0) = -90.40829450 -------------------------------------------------------------------------------------------------------- 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 -79.7230 2 -79.7131 3 -79.6140 4 -79.6539 5 -93.0920 6 -93.1283 7 -92.9549 8 -92.8677 9 -39.6540 10 -39.6089 11 -39.6614 12 -39.6548 13 -39.5696 14 -39.6175 15 -39.8494 16 -39.8047 17 -39.8331 18 -44.0438 E-fermi : -5.8104 XC(G=0): -2.6748 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2221 2.00000 2 -24.0346 2.00000 3 -23.6816 2.00000 4 -23.3530 2.00000 5 -14.1220 2.00000 6 -13.3608 2.00000 7 -12.6662 2.00000 8 -11.6412 2.00000 9 -10.5668 2.00000 10 -9.7192 2.00000 11 -9.4731 2.00000 12 -9.2685 2.00000 13 -9.0233 2.00000 14 -8.6448 2.00000 15 -8.4456 2.00000 16 -8.2103 2.00000 17 -7.9553 2.00000 18 -7.6669 2.00000 19 -7.1635 2.00000 20 -6.8322 2.00000 21 -6.7424 2.00000 22 -6.5557 2.00000 23 -6.4295 2.00011 24 -6.1619 2.03223 25 -5.9642 1.96333 26 -0.1193 0.00000 27 0.0861 0.00000 28 0.5255 0.00000 29 0.5999 0.00000 30 0.7132 0.00000 31 1.1050 0.00000 32 1.4043 0.00000 33 1.4742 0.00000 34 1.5465 0.00000 35 1.7103 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2226 2.00000 2 -24.0351 2.00000 3 -23.6822 2.00000 4 -23.3535 2.00000 5 -14.1222 2.00000 6 -13.3611 2.00000 7 -12.6667 2.00000 8 -11.6415 2.00000 9 -10.5665 2.00000 10 -9.7189 2.00000 11 -9.4757 2.00000 12 -9.2688 2.00000 13 -9.0229 2.00000 14 -8.6453 2.00000 15 -8.4459 2.00000 16 -8.2097 2.00000 17 -7.9561 2.00000 18 -7.6678 2.00000 19 -7.1660 2.00000 20 -6.8337 2.00000 21 -6.7429 2.00000 22 -6.5564 2.00000 23 -6.4324 2.00010 24 -6.1552 2.03501 25 -5.9707 1.98088 26 -0.0815 0.00000 27 0.1608 0.00000 28 0.5502 0.00000 29 0.6297 0.00000 30 0.7617 0.00000 31 0.8763 0.00000 32 1.2495 0.00000 33 1.4255 0.00000 34 1.6248 0.00000 35 1.7118 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.364E+02 0.154E+03 0.533E+02 0.373E+02 -.166E+03 -.597E+02 -.905E+00 0.120E+02 0.639E+01 -.237E-04 -.347E-03 0.635E-03 -.124E+02 -.428E+02 0.124E+03 -.375E+01 0.388E+02 -.135E+03 0.161E+02 0.405E+01 0.105E+02 0.516E-03 0.373E-03 -.189E-03 0.170E+02 0.718E+02 -.163E+03 -.695E+01 -.772E+02 0.179E+03 -.100E+02 0.555E+01 -.167E+02 0.458E-04 -.684E-03 0.798E-03 0.108E+03 -.148E+03 0.513E+02 -.140E+03 0.148E+03 -.710E+02 0.323E+02 -.109E+00 0.197E+02 -.488E-03 0.840E-03 -.327E-04 0.917E+02 0.146E+03 0.438E+00 -.945E+02 -.148E+03 -.519E+00 0.271E+01 0.258E+01 0.419E-01 -.132E-02 -.991E-04 0.170E-02 -.155E+03 0.641E+02 0.310E+02 0.159E+03 -.648E+02 -.309E+02 -.388E+01 0.683E+00 -.620E-01 0.147E-02 0.269E-03 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--------------------------------------------------- free energy TOTEN = -90.4016327581 eV energy without entropy= -90.4216179838 energy(sigma->0) = -90.40829450 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.985 0.004 4.221 2 1.235 2.973 0.005 4.213 3 1.238 2.969 0.005 4.212 4 1.245 2.949 0.011 4.204 5 0.671 0.958 0.309 1.938 6 0.670 0.960 0.312 1.942 7 0.675 0.962 0.299 1.936 8 0.687 0.979 0.203 1.868 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.313 User time (sec): 158.481 System time (sec): 0.832 Elapsed time (sec): 159.465 Maximum memory used (kb): 888332. Average memory used (kb): N/A Minor page faults: 152250 Major page faults: 0 Voluntary context switches: 2516