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 2024.09.29 23:41:50 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 0.469 0.221 0.485- 6 1.64 5 1.66 2 0.540 0.468 0.407- 8 1.63 6 1.63 3 0.329 0.357 0.676- 7 1.64 5 1.65 4 0.365 0.590 0.552- 7 1.65 8 1.69 5 0.331 0.227 0.576- 9 1.48 10 1.49 3 1.65 1 1.66 6 0.594 0.319 0.443- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.295 0.517 0.682- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.499 0.619 0.451- 17 1.49 16 1.52 2 1.63 4 1.69 9 0.329 0.107 0.663- 5 1.48 10 0.215 0.232 0.482- 5 1.49 11 0.657 0.267 0.319- 6 1.49 12 0.690 0.335 0.557- 6 1.50 13 0.148 0.539 0.676- 7 1.49 14 0.349 0.570 0.810- 7 1.48 15 0.369 0.784 0.425- 16 0.504 0.682 0.314- 8 1.52 17 0.599 0.692 0.534- 8 1.49 18 0.328 0.745 0.478- 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) 0.469017730 0.220716370 0.484946750 0.540336650 0.468404490 0.407132640 0.328591570 0.357122220 0.676245490 0.365344070 0.590420810 0.552063560 0.330520970 0.226642690 0.576044190 0.593630730 0.318931080 0.443434960 0.295195680 0.517475950 0.681894970 0.498644100 0.619323730 0.451460110 0.328528890 0.107238770 0.663388340 0.215180450 0.231813980 0.481777920 0.656871180 0.266611640 0.319107940 0.690023180 0.334992050 0.557041780 0.148318870 0.539100240 0.676089380 0.349191120 0.570331020 0.809504390 0.369387010 0.784408610 0.425326900 0.504073080 0.682235710 0.313660990 0.599056440 0.691756280 0.534072670 0.328174380 0.744992310 0.477865010 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) 0.46901773 0.22071637 0.48494675 0.54033665 0.46840449 0.40713264 0.32859157 0.35712222 0.67624549 0.36534407 0.59042081 0.55206356 0.33052097 0.22664269 0.57604419 0.59363073 0.31893108 0.44343496 0.29519568 0.51747595 0.68189497 0.49864410 0.61932373 0.45146011 0.32852889 0.10723877 0.66338834 0.21518045 0.23181398 0.48177792 0.65687118 0.26661164 0.31910794 0.69002318 0.33499205 0.55704178 0.14831887 0.53910024 0.67608938 0.34919112 0.57033102 0.80950439 0.36938701 0.78440861 0.42532690 0.50407308 0.68223571 0.31366099 0.59905644 0.69175628 0.53407267 0.32817438 0.74499231 0.47786501 position of ions in cartesian coordinates (Angst): 4.69017730 2.20716370 4.84946750 5.40336650 4.68404490 4.07132640 3.28591570 3.57122220 6.76245490 3.65344070 5.90420810 5.52063560 3.30520970 2.26642690 5.76044190 5.93630730 3.18931080 4.43434960 2.95195680 5.17475950 6.81894970 4.98644100 6.19323730 4.51460110 3.28528890 1.07238770 6.63388340 2.15180450 2.31813980 4.81777920 6.56871180 2.66611640 3.19107940 6.90023180 3.34992050 5.57041780 1.48318870 5.39100240 6.76089380 3.49191120 5.70331020 8.09504390 3.69387010 7.84408610 4.25326900 5.04073080 6.82235710 3.13660990 5.99056440 6.91756280 5.34072670 3.28174380 7.44992310 4.77865010 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1344 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3759479E+03 (-0.1431318E+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 = 1149.94710152 -Hartree energ DENC = -2939.41921760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64733489 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00169595 eigenvalues EBANDS = -267.95040275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.94793810 eV energy without entropy = 375.94963405 energy(sigma->0) = 375.94850342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3717310E+03 (-0.3594081E+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 = 1149.94710152 -Hartree energ DENC = -2939.41921760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64733489 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00308959 eigenvalues EBANDS = -639.68615871 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.21696767 eV energy without entropy = 4.21387809 energy(sigma->0) = 4.21593781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9975038E+02 (-0.9942850E+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 = 1149.94710152 -Hartree energ DENC = -2939.41921760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64733489 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01541852 eigenvalues EBANDS = -739.44887252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.53341720 eV energy without entropy = -95.54883572 energy(sigma->0) = -95.53855671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4570178E+01 (-0.4558914E+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 = 1149.94710152 -Hartree energ DENC = -2939.41921760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64733489 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01689807 eigenvalues EBANDS = -744.02053014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.10359527 eV energy without entropy = -100.12049334 energy(sigma->0) = -100.10922796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9437732E-01 (-0.9433761E-01) number of electron 50.0000038 magnetization augmentation part 2.7013680 magnetization Broyden mixing: rms(total) = 0.22638E+01 rms(broyden)= 0.22629E+01 rms(prec ) = 0.27663E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -2939.41921760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64733489 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01661281 eigenvalues EBANDS = -744.11462220 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19797259 eV energy without entropy = -100.21458540 energy(sigma->0) = -100.20351020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8617704E+01 (-0.3077552E+01) number of electron 50.0000031 magnetization augmentation part 2.1346007 magnetization Broyden mixing: rms(total) = 0.11791E+01 rms(broyden)= 0.11788E+01 rms(prec ) = 0.13111E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1913 1.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3041.95239336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.36225367 PAW double counting = 3148.09378779 -3086.47524954 entropy T*S EENTRO = 0.01839960 eigenvalues EBANDS = -638.20931942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.58026854 eV energy without entropy = -91.59866814 energy(sigma->0) = -91.58640174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8453901E+00 (-0.1691137E+00) number of electron 50.0000031 magnetization augmentation part 2.0450122 magnetization Broyden mixing: rms(total) = 0.48138E+00 rms(broyden)= 0.48131E+00 rms(prec ) = 0.58666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 1.1184 1.4310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3069.07291799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.49194661 PAW double counting = 4844.56494118 -4783.06886342 entropy T*S EENTRO = 0.01757110 eigenvalues EBANDS = -612.24980866 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73487846 eV energy without entropy = -90.75244956 energy(sigma->0) = -90.74073550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3849806E+00 (-0.5398903E-01) number of electron 50.0000031 magnetization augmentation part 2.0644156 magnetization Broyden mixing: rms(total) = 0.16491E+00 rms(broyden)= 0.16490E+00 rms(prec ) = 0.22647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 2.1854 1.1121 1.1121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3085.08214730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.75339091 PAW double counting = 5597.89312034 -5536.39979929 entropy T*S EENTRO = 0.01562609 eigenvalues EBANDS = -597.11234132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34989785 eV energy without entropy = -90.36552394 energy(sigma->0) = -90.35510655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8985009E-01 (-0.1303898E-01) number of electron 50.0000031 magnetization augmentation part 2.0672486 magnetization Broyden mixing: rms(total) = 0.42360E-01 rms(broyden)= 0.42339E-01 rms(prec ) = 0.87560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 2.4144 1.0988 1.0988 1.6224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3101.47547943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75210316 PAW double counting = 5894.32300464 -5832.88048986 entropy T*S EENTRO = 0.01448687 eigenvalues EBANDS = -581.57592586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26004776 eV energy without entropy = -90.27453463 energy(sigma->0) = -90.26487672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9925313E-02 (-0.4785936E-02) number of electron 50.0000031 magnetization augmentation part 2.0568686 magnetization Broyden mixing: rms(total) = 0.31488E-01 rms(broyden)= 0.31475E-01 rms(prec ) = 0.55241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6469 2.4857 2.4857 0.9484 1.1573 1.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3111.52172669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14626968 PAW double counting = 5911.81897348 -5850.39116180 entropy T*S EENTRO = 0.01397439 eigenvalues EBANDS = -571.89870422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25012245 eV energy without entropy = -90.26409684 energy(sigma->0) = -90.25478058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4687046E-02 (-0.1311495E-02) number of electron 50.0000031 magnetization augmentation part 2.0640892 magnetization Broyden mixing: rms(total) = 0.16182E-01 rms(broyden)= 0.16174E-01 rms(prec ) = 0.31442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5979 2.6816 2.2694 0.9359 1.1571 1.1571 1.3861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3112.99012013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05491642 PAW double counting = 5820.87646823 -5759.40074312 entropy T*S EENTRO = 0.01380034 eigenvalues EBANDS = -570.39138395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25480949 eV energy without entropy = -90.26860983 energy(sigma->0) = -90.25940961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.2034207E-02 (-0.2661896E-03) number of electron 50.0000031 magnetization augmentation part 2.0643643 magnetization Broyden mixing: rms(total) = 0.13070E-01 rms(broyden)= 0.13069E-01 rms(prec ) = 0.22872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6973 3.1814 2.6328 1.6600 0.9540 1.1326 1.1602 1.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3115.46012424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14188113 PAW double counting = 5840.00938924 -5778.53275730 entropy T*S EENTRO = 0.01359646 eigenvalues EBANDS = -568.01108171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25684370 eV energy without entropy = -90.27044016 energy(sigma->0) = -90.26137585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.4789629E-02 (-0.3823861E-03) number of electron 50.0000031 magnetization augmentation part 2.0598984 magnetization Broyden mixing: rms(total) = 0.74756E-02 rms(broyden)= 0.74677E-02 rms(prec ) = 0.12108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7206 3.8288 2.4722 2.2616 0.9483 1.1051 1.1051 1.0217 1.0217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3117.74492735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18318622 PAW double counting = 5847.42986958 -5785.95431244 entropy T*S EENTRO = 0.01337642 eigenvalues EBANDS = -565.77107849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26163333 eV energy without entropy = -90.27500975 energy(sigma->0) = -90.26609214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1644109E-02 (-0.5020665E-04) number of electron 50.0000031 magnetization augmentation part 2.0603590 magnetization Broyden mixing: rms(total) = 0.57922E-02 rms(broyden)= 0.57920E-02 rms(prec ) = 0.89196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8289 4.7940 2.5235 2.5235 1.2172 1.2172 0.9210 1.0921 1.0857 1.0857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3118.23003898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19152463 PAW double counting = 5850.28651865 -5788.80830276 entropy T*S EENTRO = 0.01339846 eigenvalues EBANDS = -565.29863015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26327744 eV energy without entropy = -90.27667590 energy(sigma->0) = -90.26774359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3202639E-02 (-0.8866575E-04) number of electron 50.0000031 magnetization augmentation part 2.0610374 magnetization Broyden mixing: rms(total) = 0.35401E-02 rms(broyden)= 0.35370E-02 rms(prec ) = 0.51881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8706 5.7557 2.6877 2.3213 1.7381 1.1095 1.1095 0.9473 0.9473 1.0447 1.0447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3118.59217577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19239729 PAW double counting = 5849.38771693 -5787.91149990 entropy T*S EENTRO = 0.01350292 eigenvalues EBANDS = -564.93867428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26648008 eV energy without entropy = -90.27998300 energy(sigma->0) = -90.27098105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.9701266E-03 (-0.1793700E-04) number of electron 50.0000031 magnetization augmentation part 2.0617777 magnetization Broyden mixing: rms(total) = 0.29219E-02 rms(broyden)= 0.29212E-02 rms(prec ) = 0.40478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8364 6.0488 2.7468 2.4943 1.7715 1.1141 1.1141 0.9065 1.0140 1.0140 0.9881 0.9881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3118.47143516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17871934 PAW double counting = 5844.11489555 -5782.63672679 entropy T*S EENTRO = 0.01349835 eigenvalues EBANDS = -565.04865422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26745020 eV energy without entropy = -90.28094855 energy(sigma->0) = -90.27194965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.5820048E-03 (-0.8405220E-05) number of electron 50.0000031 magnetization augmentation part 2.0619108 magnetization Broyden mixing: rms(total) = 0.14626E-02 rms(broyden)= 0.14616E-02 rms(prec ) = 0.21893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9981 7.0219 3.3919 2.5598 2.3012 1.0856 1.0856 1.4012 1.0818 1.0818 0.9193 1.0235 1.0235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3118.48919605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17849443 PAW double counting = 5846.23862598 -5784.76053403 entropy T*S EENTRO = 0.01345329 eigenvalues EBANDS = -565.03112855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26803221 eV energy without entropy = -90.28148550 energy(sigma->0) = -90.27251664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.6500665E-03 (-0.9549646E-05) number of electron 50.0000031 magnetization augmentation part 2.0616471 magnetization Broyden mixing: rms(total) = 0.95426E-03 rms(broyden)= 0.95375E-03 rms(prec ) = 0.12151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9617 7.2631 3.7341 2.6119 2.2362 1.6031 1.0343 1.0343 1.0762 1.0762 0.9176 0.9176 0.9990 0.9990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3118.43698192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17472318 PAW double counting = 5847.25364855 -5785.77595882 entropy T*S EENTRO = 0.01344332 eigenvalues EBANDS = -565.07980929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26868227 eV energy without entropy = -90.28212559 energy(sigma->0) = -90.27316338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.7300020E-04 (-0.5488100E-06) number of electron 50.0000031 magnetization augmentation part 2.0615673 magnetization Broyden mixing: rms(total) = 0.86917E-03 rms(broyden)= 0.86911E-03 rms(prec ) = 0.11024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0329 7.6396 4.1717 2.5536 2.5536 1.9055 1.1140 1.1140 1.1757 1.1757 0.9295 1.0241 1.0241 1.0395 1.0395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3118.44616286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17547585 PAW double counting = 5847.83751399 -5786.35997193 entropy T*S EENTRO = 0.01345015 eigenvalues EBANDS = -565.07131319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26875527 eV energy without entropy = -90.28220542 energy(sigma->0) = -90.27323866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.9798608E-04 (-0.1723720E-05) number of electron 50.0000031 magnetization augmentation part 2.0614399 magnetization Broyden mixing: rms(total) = 0.38393E-03 rms(broyden)= 0.38353E-03 rms(prec ) = 0.50216E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9522 7.6648 4.3313 2.6006 2.6006 1.8830 1.1203 1.1203 1.1759 1.1759 1.0471 1.0471 0.9339 1.0092 1.0092 0.5646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3118.44084190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17585168 PAW double counting = 5847.46018919 -5785.98292411 entropy T*S EENTRO = 0.01347346 eigenvalues EBANDS = -565.07685431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26885326 eV energy without entropy = -90.28232672 energy(sigma->0) = -90.27334442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.8342102E-05 (-0.4835957E-06) number of electron 50.0000031 magnetization augmentation part 2.0614399 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.94710152 -Hartree energ DENC = -3118.43621719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17552792 PAW double counting = 5847.21698223 -5785.73963044 entropy T*S EENTRO = 0.01347428 eigenvalues EBANDS = -565.08125113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26886160 eV energy without entropy = -90.28233588 energy(sigma->0) = -90.27335303 -------------------------------------------------------------------------------------------------------- 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 -79.6285 2 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0.0000 band No. band energies occupation 1 -24.2985 2.00000 2 -23.7657 2.00000 3 -23.7115 2.00000 4 -23.1449 2.00000 5 -14.3460 2.00000 6 -13.1216 2.00000 7 -13.0173 2.00000 8 -11.2698 2.00000 9 -10.7351 2.00000 10 -10.0351 2.00000 11 -9.5755 2.00000 12 -9.2631 2.00000 13 -9.1567 2.00000 14 -8.9307 2.00000 15 -8.4734 2.00000 16 -8.3559 2.00000 17 -7.9938 2.00000 18 -7.5049 2.00000 19 -7.4488 2.00000 20 -7.0493 2.00000 21 -6.9060 2.00000 22 -6.4799 2.00000 23 -6.1611 2.00036 24 -6.0435 2.00558 25 -5.7532 1.99925 26 0.2497 0.00000 27 0.2733 0.00000 28 0.4158 0.00000 29 0.6553 0.00000 30 0.7623 0.00000 31 1.0034 0.00000 32 1.3934 0.00000 33 1.4172 0.00000 34 1.5997 0.00000 35 1.7425 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2985 2.00000 2 -23.7657 2.00000 3 -23.7117 2.00000 4 -23.1447 2.00000 5 -14.3448 2.00000 6 -13.1251 2.00000 7 -13.0176 2.00000 8 -11.2615 2.00000 9 -10.7331 2.00000 10 -10.0437 2.00000 11 -9.5800 2.00000 12 -9.2699 2.00000 13 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0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.1325522 2.4872532 -4.7738950 -2.4742748 -0.6481401 1.6885335 in kB -5.0189041 3.9850207 -7.6486264 -3.9642270 -1.0384354 2.7053302 external PRESSURE = -2.8941699 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.224E-03 -.289E-03 -.400E+02 -.332E+02 -.184E+02 0.421E+02 0.347E+02 0.202E+02 -.215E+01 -.156E+01 -.172E+01 0.972E-04 0.207E-03 0.166E-03 0.332E+02 -.325E+02 0.186E+01 -.359E+02 0.312E+02 0.908E+00 0.280E+01 0.235E+01 -.329E+01 -.972E-04 -.131E-03 0.284E-03 ----------------------------------------------------------------------------------------------- 0.183E+01 -.172E+02 -.127E+02 -.142E-13 -.746E-13 -.602E-13 -.182E+01 0.172E+02 0.127E+02 -.114E-02 -.227E-02 -.206E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69018 2.20716 4.84947 -0.285138 -0.022524 0.277341 5.40337 4.68404 4.07133 0.325759 -0.302627 -0.118312 3.28592 3.57122 6.76245 -0.017312 -0.244811 0.040479 3.65344 5.90421 5.52064 0.274726 -0.367969 0.047705 3.30521 2.26643 5.76044 0.258484 -0.096232 -0.157961 5.93631 3.18931 4.43435 0.350957 0.019047 -0.049493 2.95196 5.17476 6.81895 0.195099 0.056977 -0.242665 4.98644 6.19324 4.51460 -0.060898 -0.208260 0.043768 3.28529 1.07239 6.63388 -0.031258 -0.118147 -0.005568 2.15180 2.31814 4.81778 -0.014006 0.004655 0.045720 6.56871 2.66612 3.19108 -0.012347 -0.149239 0.159464 6.90023 3.34992 5.57042 -0.035968 -0.218172 -0.061921 1.48319 5.39100 6.76089 -0.036194 0.031584 -0.114208 3.49191 5.70331 8.09504 0.109033 0.042235 0.014366 3.69387 7.84409 4.25327 -0.570001 0.623425 0.059996 5.04073 6.82236 3.13661 -0.503854 -0.053729 0.472358 5.99056 6.91756 5.34073 -0.018622 -0.056216 0.113715 3.28174 7.44992 4.77865 0.071541 1.060005 -0.524783 ----------------------------------------------------------------------------------- total drift: 0.005245 -0.004233 -0.004379 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2688616027 eV energy without entropy= -90.2823358848 energy(sigma->0) = -90.27335303 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.965 0.005 4.208 2 1.237 2.991 0.005 4.233 3 1.237 2.974 0.005 4.216 4 1.236 2.970 0.005 4.211 5 0.673 0.952 0.299 1.924 6 0.673 0.964 0.314 1.951 7 0.672 0.959 0.308 1.939 8 0.666 0.926 0.298 1.890 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.160 0.001 0.000 0.161 16 0.149 0.001 0.000 0.150 17 0.152 0.001 0.000 0.153 18 0.149 0.002 0.000 0.151 -------------------------------------------------- tot 9.16 15.71 1.24 26.10 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 154.374 User time (sec): 152.979 System time (sec): 1.396 Elapsed time (sec): 154.620 Maximum memory used (kb): 893260. Average memory used (kb): N/A Minor page faults: 166955 Major page faults: 0 Voluntary context switches: 4821