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 07:53:38 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 0.465 0.261 0.491- 5 1.64 6 1.64 2 0.554 0.505 0.426- 6 1.64 8 1.65 3 0.286 0.347 0.676- 7 1.64 5 1.64 4 0.247 0.581 0.555- 18 0.97 7 1.66 5 0.325 0.229 0.569- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.596 0.348 0.447- 11 1.50 12 1.50 1 1.64 2 1.64 7 0.244 0.503 0.701- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.578 0.666 0.400- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.343 0.104 0.646- 5 1.48 10 0.218 0.215 0.467- 5 1.48 11 0.648 0.290 0.319- 6 1.50 12 0.701 0.341 0.555- 6 1.50 13 0.106 0.511 0.757- 7 1.49 14 0.344 0.560 0.796- 7 1.49 15 0.451 0.738 0.434- 8 1.49 16 0.615 0.690 0.257- 8 1.49 17 0.690 0.716 0.486- 8 1.50 18 0.198 0.665 0.547- 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) 0.464989500 0.260978030 0.491316070 0.553941810 0.505118360 0.425750780 0.286344720 0.346993750 0.676459630 0.246538780 0.580889000 0.555120010 0.324537600 0.229214640 0.569169940 0.596382520 0.348274910 0.447142330 0.244316320 0.503339840 0.701481900 0.577717410 0.666105360 0.399802160 0.343175510 0.104287560 0.646135150 0.217790710 0.214595130 0.467239060 0.647982120 0.290253000 0.318603340 0.700769670 0.341490100 0.555307050 0.106345140 0.511437140 0.757365030 0.344070880 0.559814970 0.796201030 0.451402950 0.738300130 0.433868710 0.615049530 0.690418670 0.257259310 0.690260450 0.716174230 0.485643050 0.198470350 0.664833020 0.547193660 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) 0.46498950 0.26097803 0.49131607 0.55394181 0.50511836 0.42575078 0.28634472 0.34699375 0.67645963 0.24653878 0.58088900 0.55512001 0.32453760 0.22921464 0.56916994 0.59638252 0.34827491 0.44714233 0.24431632 0.50333984 0.70148190 0.57771741 0.66610536 0.39980216 0.34317551 0.10428756 0.64613515 0.21779071 0.21459513 0.46723906 0.64798212 0.29025300 0.31860334 0.70076967 0.34149010 0.55530705 0.10634514 0.51143714 0.75736503 0.34407088 0.55981497 0.79620103 0.45140295 0.73830013 0.43386871 0.61504953 0.69041867 0.25725931 0.69026045 0.71617423 0.48564305 0.19847035 0.66483302 0.54719366 position of ions in cartesian coordinates (Angst): 4.64989500 2.60978030 4.91316070 5.53941810 5.05118360 4.25750780 2.86344720 3.46993750 6.76459630 2.46538780 5.80889000 5.55120010 3.24537600 2.29214640 5.69169940 5.96382520 3.48274910 4.47142330 2.44316320 5.03339840 7.01481900 5.77717410 6.66105360 3.99802160 3.43175510 1.04287560 6.46135150 2.17790710 2.14595130 4.67239060 6.47982120 2.90253000 3.18603340 7.00769670 3.41490100 5.55307050 1.06345140 5.11437140 7.57365030 3.44070880 5.59814970 7.96201030 4.51402950 7.38300130 4.33868710 6.15049530 6.90418670 2.57259310 6.90260450 7.16174230 4.85643050 1.98470350 6.64833020 5.47193660 -------------------------------------------------------------------------------------------------------- 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 1337 Maximum index for augmentation-charges 4069 (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) : 0.3668236E+03 (-0.1429238E+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 = 884.55357224 -Hartree energ DENC = -2679.12364451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77381028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00640170 eigenvalues EBANDS = -271.11133581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.82362191 eV energy without entropy = 366.81722020 energy(sigma->0) = 366.82148800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3657333E+03 (-0.3545531E+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 = 884.55357224 -Hartree energ DENC = -2679.12364451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77381028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00377598 eigenvalues EBANDS = -636.84202387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.09030812 eV energy without entropy = 1.08653214 energy(sigma->0) = 1.08904946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9719294E+02 (-0.9690414E+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 = 884.55357224 -Hartree energ DENC = -2679.12364451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77381028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02346130 eigenvalues EBANDS = -734.05464803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.10263072 eV energy without entropy = -96.12609202 energy(sigma->0) = -96.11045115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4174552E+01 (-0.4165813E+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 = 884.55357224 -Hartree energ DENC = -2679.12364451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77381028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02646555 eigenvalues EBANDS = -738.23220444 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27718288 eV energy without entropy = -100.30364843 energy(sigma->0) = -100.28600473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8191128E-01 (-0.8188393E-01) number of electron 49.9999855 magnetization augmentation part 2.6838219 magnetization Broyden mixing: rms(total) = 0.22283E+01 rms(broyden)= 0.22272E+01 rms(prec ) = 0.27422E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2679.12364451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77381028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02625568 eigenvalues EBANDS = -738.31390585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.35909416 eV energy without entropy = -100.38534984 energy(sigma->0) = -100.36784605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8693029E+01 (-0.3125273E+01) number of electron 49.9999876 magnetization augmentation part 2.1183525 magnetization Broyden mixing: rms(total) = 0.11659E+01 rms(broyden)= 0.11655E+01 rms(prec ) = 0.13038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 1.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2783.24420229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.53610455 PAW double counting = 3107.86028616 -3046.28810718 entropy T*S EENTRO = 0.02621551 eigenvalues EBANDS = -630.74508542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66606523 eV energy without entropy = -91.69228074 energy(sigma->0) = -91.67480373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8458346E+00 (-0.1813548E+00) number of electron 49.9999878 magnetization augmentation part 2.0349860 magnetization Broyden mixing: rms(total) = 0.48461E+00 rms(broyden)= 0.48452E+00 rms(prec ) = 0.59631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2602 1.1209 1.3994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2809.68212646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.62556267 PAW double counting = 4719.08491748 -4657.62831898 entropy T*S EENTRO = 0.02622686 eigenvalues EBANDS = -605.43521564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82023062 eV energy without entropy = -90.84645748 energy(sigma->0) = -90.82897291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4088388E+00 (-0.5477956E-01) number of electron 49.9999878 magnetization augmentation part 2.0535793 magnetization Broyden mixing: rms(total) = 0.17873E+00 rms(broyden)= 0.17868E+00 rms(prec ) = 0.24820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 2.0874 1.0619 1.0619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2825.55682937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89790740 PAW double counting = 5434.24596445 -5372.80124485 entropy T*S EENTRO = 0.02524078 eigenvalues EBANDS = -590.41115365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41139180 eV energy without entropy = -90.43663258 energy(sigma->0) = -90.41980539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8968229E-01 (-0.1459885E-01) number of electron 49.9999877 magnetization augmentation part 2.0632264 magnetization Broyden mixing: rms(total) = 0.61135E-01 rms(broyden)= 0.61021E-01 rms(prec ) = 0.11495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3176 2.2651 1.1173 1.1173 0.7707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2839.47125394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79033527 PAW double counting = 5734.47559060 -5673.07591779 entropy T*S EENTRO = 0.02643379 eigenvalues EBANDS = -577.25562087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32170951 eV energy without entropy = -90.34814330 energy(sigma->0) = -90.33052077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1755642E-01 (-0.4098152E-02) number of electron 49.9999877 magnetization augmentation part 2.0555290 magnetization Broyden mixing: rms(total) = 0.36217E-01 rms(broyden)= 0.36206E-01 rms(prec ) = 0.73314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 2.2083 1.6263 1.0331 1.0331 0.7653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2846.33660965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12956577 PAW double counting = 5794.15647820 -5732.78056766 entropy T*S EENTRO = 0.02454456 eigenvalues EBANDS = -570.68628775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30415309 eV energy without entropy = -90.32869765 energy(sigma->0) = -90.31233461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1983543E-02 (-0.1576664E-02) number of electron 49.9999878 magnetization augmentation part 2.0492572 magnetization Broyden mixing: rms(total) = 0.29062E-01 rms(broyden)= 0.29006E-01 rms(prec ) = 0.56373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 2.3263 2.3263 1.0421 1.0421 0.7733 0.7733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2851.08172564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26247394 PAW double counting = 5765.57830704 -5704.18696289 entropy T*S EENTRO = 0.02402227 eigenvalues EBANDS = -566.09097481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30613663 eV energy without entropy = -90.33015891 energy(sigma->0) = -90.31414406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2239389E-02 (-0.4081288E-03) number of electron 49.9999878 magnetization augmentation part 2.0512649 magnetization Broyden mixing: rms(total) = 0.15927E-01 rms(broyden)= 0.15848E-01 rms(prec ) = 0.34089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 2.5476 2.5476 1.1709 1.1709 0.9620 0.7035 0.7035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2853.85242930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32151652 PAW double counting = 5736.87779844 -5675.46529588 entropy T*S EENTRO = 0.02483850 eigenvalues EBANDS = -563.40352774 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30837602 eV energy without entropy = -90.33321452 energy(sigma->0) = -90.31665552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3207942E-02 (-0.3215162E-03) number of electron 49.9999878 magnetization augmentation part 2.0535464 magnetization Broyden mixing: rms(total) = 0.10761E-01 rms(broyden)= 0.10747E-01 rms(prec ) = 0.21159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 2.8183 2.4878 1.6057 1.1290 1.1290 0.9093 0.7004 0.7004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2855.37739265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33569992 PAW double counting = 5720.33135813 -5658.90183654 entropy T*S EENTRO = 0.02415187 eigenvalues EBANDS = -561.91228814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31158397 eV energy without entropy = -90.33573583 energy(sigma->0) = -90.31963459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3769876E-02 (-0.1905789E-03) number of electron 49.9999878 magnetization augmentation part 2.0524883 magnetization Broyden mixing: rms(total) = 0.52212E-02 rms(broyden)= 0.52170E-02 rms(prec ) = 0.11336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6087 4.2766 2.5167 2.1383 1.1396 1.1396 0.9975 0.9043 0.6828 0.6828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2857.17396873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37674837 PAW double counting = 5721.05085739 -5659.62296135 entropy T*S EENTRO = 0.02427607 eigenvalues EBANDS = -560.15902902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31535384 eV energy without entropy = -90.33962991 energy(sigma->0) = -90.32344586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2612978E-02 (-0.6879878E-04) number of electron 49.9999878 magnetization augmentation part 2.0514060 magnetization Broyden mixing: rms(total) = 0.55426E-02 rms(broyden)= 0.55377E-02 rms(prec ) = 0.91027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6137 4.4329 2.5783 2.3007 1.1111 1.1111 1.1505 1.1505 0.9155 0.6932 0.6932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2857.97539166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38052612 PAW double counting = 5718.79714866 -5657.36889595 entropy T*S EENTRO = 0.02413251 eigenvalues EBANDS = -559.36420993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31796682 eV energy without entropy = -90.34209933 energy(sigma->0) = -90.32601099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2278919E-02 (-0.6228905E-04) number of electron 49.9999878 magnetization augmentation part 2.0525323 magnetization Broyden mixing: rms(total) = 0.43597E-02 rms(broyden)= 0.43440E-02 rms(prec ) = 0.71500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7215 5.7003 2.7217 2.2731 1.7957 1.1130 1.1130 0.9564 0.9564 0.9186 0.6943 0.6943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2858.07910651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37259947 PAW double counting = 5718.40137270 -5656.97178368 entropy T*S EENTRO = 0.02438755 eigenvalues EBANDS = -559.25643870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32024574 eV energy without entropy = -90.34463328 energy(sigma->0) = -90.32837492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1099541E-02 (-0.2363363E-04) number of electron 49.9999878 magnetization augmentation part 2.0525576 magnetization Broyden mixing: rms(total) = 0.36576E-02 rms(broyden)= 0.36561E-02 rms(prec ) = 0.50238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7156 5.9037 2.9093 2.2106 2.1649 1.1365 1.1365 0.9612 0.9612 0.9397 0.8819 0.6906 0.6906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2858.05420092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36494079 PAW double counting = 5717.48249132 -5656.05317486 entropy T*S EENTRO = 0.02426714 eigenvalues EBANDS = -559.27439219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32134528 eV energy without entropy = -90.34561242 energy(sigma->0) = -90.32943433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.5549591E-03 (-0.1456340E-04) number of electron 49.9999878 magnetization augmentation part 2.0523279 magnetization Broyden mixing: rms(total) = 0.18406E-02 rms(broyden)= 0.18397E-02 rms(prec ) = 0.27961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7277 6.3679 3.1365 2.3807 1.9797 1.0589 1.0589 1.1765 1.1765 1.0444 0.6933 0.6933 0.8465 0.8465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2858.10322981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36564619 PAW double counting = 5719.78054809 -5658.35147662 entropy T*S EENTRO = 0.02427222 eigenvalues EBANDS = -559.22638375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32190024 eV energy without entropy = -90.34617246 energy(sigma->0) = -90.32999098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.2377702E-03 (-0.6271918E-05) number of electron 49.9999878 magnetization augmentation part 2.0521020 magnetization Broyden mixing: rms(total) = 0.10724E-02 rms(broyden)= 0.10692E-02 rms(prec ) = 0.14535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7382 6.6955 3.4229 2.4196 2.1800 1.3645 1.0799 1.0799 0.9951 0.9951 0.8784 0.6934 0.6934 0.9184 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2858.09993234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36555824 PAW double counting = 5720.47163125 -5659.04248604 entropy T*S EENTRO = 0.02422731 eigenvalues EBANDS = -559.22985987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32213801 eV energy without entropy = -90.34636532 energy(sigma->0) = -90.33021378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.1552752E-03 (-0.1363243E-05) number of electron 49.9999878 magnetization augmentation part 2.0520853 magnetization Broyden mixing: rms(total) = 0.89069E-03 rms(broyden)= 0.89017E-03 rms(prec ) = 0.11630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8395 7.2686 4.0297 2.6251 2.3371 1.6344 1.0653 1.0653 1.1784 1.1784 1.1495 0.6937 0.6937 0.9081 0.9081 0.8578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2858.10439765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36582772 PAW double counting = 5720.12929743 -5658.70005473 entropy T*S EENTRO = 0.02421963 eigenvalues EBANDS = -559.22590912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32229329 eV energy without entropy = -90.34651292 energy(sigma->0) = -90.33036650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 503 total energy-change (2. order) :-0.1108203E-03 (-0.2186594E-05) number of electron 49.9999878 magnetization augmentation part 2.0520221 magnetization Broyden mixing: rms(total) = 0.47554E-03 rms(broyden)= 0.47484E-03 rms(prec ) = 0.66636E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8612 7.6161 4.4013 2.5658 2.5658 1.7183 1.5718 1.0464 1.0464 1.1285 1.1285 0.6930 0.6930 0.9689 0.9689 0.8711 0.7962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2858.10102906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36590690 PAW double counting = 5719.42886693 -5657.99965681 entropy T*S EENTRO = 0.02421288 eigenvalues EBANDS = -559.22942839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32240411 eV energy without entropy = -90.34661699 energy(sigma->0) = -90.33047507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2693312E-04 (-0.5209473E-06) number of electron 49.9999878 magnetization augmentation part 2.0520739 magnetization Broyden mixing: rms(total) = 0.28451E-03 rms(broyden)= 0.28430E-03 rms(prec ) = 0.38159E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8487 7.7046 4.6182 2.5931 2.5931 1.9930 1.0857 1.0857 1.1752 1.1752 1.3405 0.6934 0.6934 1.0434 1.0434 0.8744 0.8744 0.8407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2858.08971019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36537286 PAW double counting = 5719.10985266 -5657.68057572 entropy T*S EENTRO = 0.02421864 eigenvalues EBANDS = -559.24031272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32243104 eV energy without entropy = -90.34664968 energy(sigma->0) = -90.33050392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.7927829E-05 (-0.1854186E-06) number of electron 49.9999878 magnetization augmentation part 2.0520739 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.55357224 -Hartree energ DENC = -2858.08786087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36528879 PAW double counting = 5719.04878893 -5657.61948753 entropy T*S EENTRO = 0.02422447 eigenvalues EBANDS = -559.24211619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32243897 eV energy without entropy = -90.34666344 energy(sigma->0) = -90.33051379 -------------------------------------------------------------------------------------------------------- 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 -79.6345 2 -79.5747 3 -79.6372 4 -79.5532 5 -93.0467 6 -93.1068 7 -92.9407 8 -92.6742 9 -39.6103 10 -39.6051 11 -39.5551 12 -39.5313 13 -39.4934 14 -39.4768 15 -39.5844 16 -39.6023 17 -39.5584 18 -43.9588 E-fermi : -5.6823 XC(G=0): -2.6723 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1811 2.00000 2 -23.9131 2.00000 3 -23.5831 2.00000 4 -23.2743 2.00000 5 -14.1058 2.00000 6 -13.3817 2.00000 7 -12.4817 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-.712E+01 0.305E+02 0.128E+02 0.159E-02 -.223E-02 -.157E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64990 2.60978 4.91316 0.171461 0.046566 -0.064229 5.53942 5.05118 4.25751 0.099181 -0.080464 -0.056534 2.86345 3.46994 6.76460 -0.050726 0.032495 -0.049294 2.46539 5.80889 5.55120 0.047105 0.016242 0.005711 3.24538 2.29215 5.69170 0.116866 0.057892 -0.026217 5.96383 3.48275 4.47142 0.077090 0.068568 -0.002855 2.44316 5.03340 7.01482 -0.131250 0.057651 0.012695 5.77717 6.66105 3.99802 0.036881 -0.038596 0.117310 3.43176 1.04288 6.46135 -0.006771 -0.117618 0.088577 2.17791 2.14595 4.67239 -0.089065 0.023009 -0.056701 6.47982 2.90253 3.18603 -0.095141 0.107352 0.183650 7.00770 3.41490 5.55307 -0.175427 -0.026158 -0.146479 1.06345 5.11437 7.57365 0.001397 -0.061173 0.088589 3.44071 5.59815 7.96201 0.024766 0.051282 0.013795 4.51403 7.38300 4.33869 0.123478 -0.010400 -0.058012 6.15050 6.90419 2.57259 -0.051185 -0.023377 -0.014723 6.90260 7.16174 4.85643 -0.105016 -0.042402 -0.024133 1.98470 6.64833 5.47194 0.006355 -0.060870 -0.011150 ----------------------------------------------------------------------------------- total drift: -0.000011 0.000270 -0.002436 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3224389662 eV energy without entropy= -90.3466634376 energy(sigma->0) = -90.33051379 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.984 0.004 4.221 2 1.231 2.979 0.004 4.214 3 1.234 2.980 0.005 4.219 4 1.244 2.948 0.010 4.202 5 0.671 0.960 0.313 1.944 6 0.665 0.947 0.308 1.921 7 0.674 0.962 0.302 1.938 8 0.685 0.972 0.202 1.860 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.150 0.001 0.000 0.151 12 0.150 0.001 0.000 0.151 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.15 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): 158.946 User time (sec): 158.066 System time (sec): 0.880 Elapsed time (sec): 159.102 Maximum memory used (kb): 890400. Average memory used (kb): N/A Minor page faults: 173465 Major page faults: 0 Voluntary context switches: 2155