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 05:10:02 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 0.472 0.216 0.494- 5 1.64 6 1.64 2 0.568 0.452 0.401- 6 1.64 8 1.64 3 0.323 0.349 0.678- 7 1.64 5 1.65 4 0.375 0.578 0.543- 7 1.64 8 1.64 5 0.334 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.298 0.444- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.511 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.336 0.097 0.672- 5 1.48 10 0.218 0.213 0.488- 5 1.49 11 0.659 0.229 0.325- 6 1.48 12 0.704 0.302 0.556- 6 1.49 13 0.154 0.541 0.659- 7 1.49 14 0.356 0.568 0.798- 7 1.49 15 0.319 0.905 0.426- 18 0.74 16 0.474 0.676 0.332- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.288 0.856 0.473- 15 0.74 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) 0.471945120 0.216326740 0.494079300 0.568108160 0.452145970 0.401257690 0.323243770 0.349360290 0.677745530 0.374689980 0.578095670 0.543002460 0.333560980 0.215452850 0.582189260 0.605534230 0.298189450 0.444481060 0.299317650 0.511954520 0.672849460 0.510566540 0.597529200 0.452341360 0.335686850 0.097147870 0.671550890 0.218231320 0.212710580 0.487942150 0.659484600 0.229161980 0.324695790 0.704499460 0.302282470 0.555876900 0.154004250 0.540905110 0.659318870 0.355571520 0.568337060 0.798428980 0.318666500 0.904945140 0.426183130 0.474217720 0.675793770 0.331802870 0.614849880 0.665750600 0.533992950 0.287907560 0.856428640 0.473319060 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) 0.47194512 0.21632674 0.49407930 0.56810816 0.45214597 0.40125769 0.32324377 0.34936029 0.67774553 0.37468998 0.57809567 0.54300246 0.33356098 0.21545285 0.58218926 0.60553423 0.29818945 0.44448106 0.29931765 0.51195452 0.67284946 0.51056654 0.59752920 0.45234136 0.33568685 0.09714787 0.67155089 0.21823132 0.21271058 0.48794215 0.65948460 0.22916198 0.32469579 0.70449946 0.30228247 0.55587690 0.15400425 0.54090511 0.65931887 0.35557152 0.56833706 0.79842898 0.31866650 0.90494514 0.42618313 0.47421772 0.67579377 0.33180287 0.61484988 0.66575060 0.53399295 0.28790756 0.85642864 0.47331906 position of ions in cartesian coordinates (Angst): 4.71945120 2.16326740 4.94079300 5.68108160 4.52145970 4.01257690 3.23243770 3.49360290 6.77745530 3.74689980 5.78095670 5.43002460 3.33560980 2.15452850 5.82189260 6.05534230 2.98189450 4.44481060 2.99317650 5.11954520 6.72849460 5.10566540 5.97529200 4.52341360 3.35686850 0.97147870 6.71550890 2.18231320 2.12710580 4.87942150 6.59484600 2.29161980 3.24695790 7.04499460 3.02282470 5.55876900 1.54004250 5.40905110 6.59318870 3.55571520 5.68337060 7.98428980 3.18666500 9.04945140 4.26183130 4.74217720 6.75793770 3.31802870 6.14849880 6.65750600 5.33992950 2.87907560 8.56428640 4.73319060 -------------------------------------------------------------------------------------------------------- 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 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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 1335 Maximum index for augmentation-charges 4061 (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) : 0.3743389E+03 (-0.1428315E+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 = 1069.92967592 -Hartree energ DENC = -2861.04763417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06934693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01942314 eigenvalues EBANDS = -267.35675663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.33887318 eV energy without entropy = 374.31945003 energy(sigma->0) = 374.33239880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3710944E+03 (-0.3583622E+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 = 1069.92967592 -Hartree energ DENC = -2861.04763417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06934693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146092 eigenvalues EBANDS = -638.43324374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24442385 eV energy without entropy = 3.24296293 energy(sigma->0) = 3.24393688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1000819E+03 (-0.9975299E+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 = 1069.92967592 -Hartree energ DENC = -2861.04763417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06934693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01460021 eigenvalues EBANDS = -738.52828386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.83747698 eV energy without entropy = -96.85207719 energy(sigma->0) = -96.84234372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4446843E+01 (-0.4436652E+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 = 1069.92967592 -Hartree energ DENC = -2861.04763417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06934693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01833693 eigenvalues EBANDS = -742.97886341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28431981 eV energy without entropy = -101.30265674 energy(sigma->0) = -101.29043212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8626867E-01 (-0.8622883E-01) number of electron 49.9999962 magnetization augmentation part 2.7017032 magnetization Broyden mixing: rms(total) = 0.22728E+01 rms(broyden)= 0.22719E+01 rms(prec ) = 0.27765E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -2861.04763417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06934693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01796180 eigenvalues EBANDS = -743.06475695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.37058848 eV energy without entropy = -101.38855028 energy(sigma->0) = -101.37657575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8685609E+01 (-0.3098299E+01) number of electron 49.9999964 magnetization augmentation part 2.1325197 magnetization Broyden mixing: rms(total) = 0.11927E+01 rms(broyden)= 0.11924E+01 rms(prec ) = 0.13254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 1.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -2963.10698606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91895854 PAW double counting = 3158.46666785 -3096.86104294 entropy T*S EENTRO = 0.01783794 eigenvalues EBANDS = -637.68524197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68497954 eV energy without entropy = -92.70281748 energy(sigma->0) = -92.69092552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8754607E+00 (-0.1723305E+00) number of electron 49.9999965 magnetization augmentation part 2.0469422 magnetization Broyden mixing: rms(total) = 0.47968E+00 rms(broyden)= 0.47961E+00 rms(prec ) = 0.58346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.1108 1.4421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -2989.48410657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10669315 PAW double counting = 4878.75468531 -4817.27462623 entropy T*S EENTRO = 0.01564653 eigenvalues EBANDS = -612.49263818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80951887 eV energy without entropy = -91.82516541 energy(sigma->0) = -91.81473439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3767256E+00 (-0.5441295E-01) number of electron 49.9999966 magnetization augmentation part 2.0654133 magnetization Broyden mixing: rms(total) = 0.16292E+00 rms(broyden)= 0.16291E+00 rms(prec ) = 0.22169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1951 1.1115 1.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3005.16493012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41746678 PAW double counting = 5650.46681444 -5589.00005841 entropy T*S EENTRO = 0.01430527 eigenvalues EBANDS = -597.73121840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43279332 eV energy without entropy = -91.44709859 energy(sigma->0) = -91.43756174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8121706E-01 (-0.1317115E-01) number of electron 49.9999966 magnetization augmentation part 2.0677865 magnetization Broyden mixing: rms(total) = 0.42423E-01 rms(broyden)= 0.42402E-01 rms(prec ) = 0.85162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5816 2.4366 1.0967 1.0967 1.6965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3020.87341569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42083215 PAW double counting = 5952.37095899 -5890.95687050 entropy T*S EENTRO = 0.01427582 eigenvalues EBANDS = -582.89218415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35157626 eV energy without entropy = -91.36585208 energy(sigma->0) = -91.35633487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8226292E-02 (-0.4489172E-02) number of electron 49.9999966 magnetization augmentation part 2.0571592 magnetization Broyden mixing: rms(total) = 0.30073E-01 rms(broyden)= 0.30061E-01 rms(prec ) = 0.52830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6442 2.4757 2.4757 0.9487 1.1604 1.1604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3030.76179511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80859140 PAW double counting = 5964.32099425 -5902.92221564 entropy T*S EENTRO = 0.01463080 eigenvalues EBANDS = -573.36838278 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34334997 eV energy without entropy = -91.35798077 energy(sigma->0) = -91.34822690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4437197E-02 (-0.1227690E-02) number of electron 49.9999966 magnetization augmentation part 2.0641334 magnetization Broyden mixing: rms(total) = 0.13436E-01 rms(broyden)= 0.13428E-01 rms(prec ) = 0.29267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6617 2.8100 1.9452 1.9452 0.9492 1.1603 1.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3031.92676013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71702921 PAW double counting = 5886.12012321 -5824.67525822 entropy T*S EENTRO = 0.01456204 eigenvalues EBANDS = -572.16231038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34778717 eV energy without entropy = -91.36234920 energy(sigma->0) = -91.35264118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3162515E-02 (-0.2935530E-03) number of electron 49.9999966 magnetization augmentation part 2.0648709 magnetization Broyden mixing: rms(total) = 0.11452E-01 rms(broyden)= 0.11451E-01 rms(prec ) = 0.19463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7779 3.5817 2.5494 2.0234 0.9740 1.0113 1.1529 1.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3034.92778126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81343795 PAW double counting = 5901.15998116 -5839.71095159 entropy T*S EENTRO = 0.01452388 eigenvalues EBANDS = -569.26498694 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35094968 eV energy without entropy = -91.36547356 energy(sigma->0) = -91.35579097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3653870E-02 (-0.1607613E-03) number of electron 49.9999966 magnetization augmentation part 2.0621407 magnetization Broyden mixing: rms(total) = 0.41521E-02 rms(broyden)= 0.41482E-02 rms(prec ) = 0.85798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8600 4.4720 2.5702 2.1440 1.3999 0.9535 1.0189 1.1607 1.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3036.56984650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83171446 PAW double counting = 5903.53228917 -5842.08505200 entropy T*S EENTRO = 0.01457236 eigenvalues EBANDS = -567.64310814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35460355 eV energy without entropy = -91.36917591 energy(sigma->0) = -91.35946100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3089146E-02 (-0.4957382E-04) number of electron 49.9999966 magnetization augmentation part 2.0619148 magnetization Broyden mixing: rms(total) = 0.34062E-02 rms(broyden)= 0.34046E-02 rms(prec ) = 0.55319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9237 5.4653 2.6728 2.3299 1.5220 0.9258 1.1052 1.1052 1.0935 1.0935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3037.12751061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83600996 PAW double counting = 5908.41630572 -5846.96953880 entropy T*S EENTRO = 0.01459399 eigenvalues EBANDS = -567.09238008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35769270 eV energy without entropy = -91.37228669 energy(sigma->0) = -91.36255736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1691224E-02 (-0.1512284E-04) number of electron 49.9999966 magnetization augmentation part 2.0615067 magnetization Broyden mixing: rms(total) = 0.32079E-02 rms(broyden)= 0.32075E-02 rms(prec ) = 0.45030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0156 6.3297 2.8388 2.3493 2.0654 1.2007 1.2007 0.9555 0.9555 1.1302 1.1302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3037.34594609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84048313 PAW double counting = 5909.34252703 -5847.89757608 entropy T*S EENTRO = 0.01457994 eigenvalues EBANDS = -566.87827896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35938392 eV energy without entropy = -91.37396386 energy(sigma->0) = -91.36424390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1248418E-02 (-0.3205708E-04) number of electron 49.9999966 magnetization augmentation part 2.0627511 magnetization Broyden mixing: rms(total) = 0.20420E-02 rms(broyden)= 0.20398E-02 rms(prec ) = 0.27369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0040 6.8200 3.1916 2.5299 1.9894 1.1564 1.1564 1.1641 0.9485 0.9485 1.0696 1.0696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3037.17290497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82510181 PAW double counting = 5901.97500069 -5840.52706446 entropy T*S EENTRO = 0.01455629 eigenvalues EBANDS = -567.04014881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36063234 eV energy without entropy = -91.37518863 energy(sigma->0) = -91.36548444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2503377E-03 (-0.5563310E-05) number of electron 49.9999966 magnetization augmentation part 2.0626141 magnetization Broyden mixing: rms(total) = 0.11526E-02 rms(broyden)= 0.11521E-02 rms(prec ) = 0.15478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0233 7.0870 3.4655 2.6253 2.1995 1.6734 1.1619 1.1619 1.1206 1.1206 0.9244 0.9244 0.8149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3037.20943999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82731271 PAW double counting = 5904.26890726 -5842.82178199 entropy T*S EENTRO = 0.01457388 eigenvalues EBANDS = -567.00528166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36088268 eV energy without entropy = -91.37545656 energy(sigma->0) = -91.36574064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.2699818E-03 (-0.4841500E-05) number of electron 49.9999966 magnetization augmentation part 2.0624988 magnetization Broyden mixing: rms(total) = 0.10521E-02 rms(broyden)= 0.10517E-02 rms(prec ) = 0.13283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0356 7.2997 4.1594 2.6584 2.4253 1.8676 1.1614 1.1614 1.0777 1.0777 0.9316 0.8616 0.8908 0.8908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3037.17419359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82594220 PAW double counting = 5904.09478563 -5842.64749589 entropy T*S EENTRO = 0.01457826 eigenvalues EBANDS = -567.03959639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36115266 eV energy without entropy = -91.37573092 energy(sigma->0) = -91.36601208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5864583E-04 (-0.6679383E-06) number of electron 49.9999966 magnetization augmentation part 2.0623738 magnetization Broyden mixing: rms(total) = 0.55131E-03 rms(broyden)= 0.55122E-03 rms(prec ) = 0.71751E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0326 7.5569 4.2940 2.6978 2.3923 1.8927 1.0856 1.0856 1.1705 1.1705 1.1577 1.1577 0.9431 0.9262 0.9262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3037.17470958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82625433 PAW double counting = 5904.55678690 -5843.10970702 entropy T*S EENTRO = 0.01457398 eigenvalues EBANDS = -567.03923703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36121130 eV energy without entropy = -91.37578528 energy(sigma->0) = -91.36606930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3541969E-04 (-0.2200359E-05) number of electron 49.9999966 magnetization augmentation part 2.0623582 magnetization Broyden mixing: rms(total) = 0.58749E-03 rms(broyden)= 0.58666E-03 rms(prec ) = 0.76103E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9876 7.7337 4.4891 2.6120 2.6120 1.7895 0.9926 0.9926 1.4156 1.1358 1.1358 1.1179 1.1179 0.9309 0.9309 0.8084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3037.17826127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82647888 PAW double counting = 5904.46250353 -5843.01546150 entropy T*S EENTRO = 0.01456622 eigenvalues EBANDS = -567.03589969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36124672 eV energy without entropy = -91.37581294 energy(sigma->0) = -91.36610213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.9861552E-05 (-0.2844037E-06) number of electron 49.9999966 magnetization augmentation part 2.0623582 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.92967592 -Hartree energ DENC = -3037.17669822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82641911 PAW double counting = 5904.69171088 -5843.24473425 entropy T*S EENTRO = 0.01456996 eigenvalues EBANDS = -567.03735117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36125659 eV energy without entropy = -91.37582655 energy(sigma->0) = -91.36611324 -------------------------------------------------------------------------------------------------------- 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 -79.7045 2 -79.7131 3 -79.7176 4 -79.7663 5 -93.1364 6 -93.1396 7 -93.1579 8 -93.1631 9 -39.6799 10 -39.6604 11 -39.6923 12 -39.6401 13 -39.6886 14 -39.6881 15 -40.4765 16 -39.6915 17 -39.6835 18 -40.4811 E-fermi : -5.7243 XC(G=0): -2.5964 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3288 2.00000 2 -23.8079 2.00000 3 -23.7980 2.00000 4 -23.2542 2.00000 5 -14.3009 2.00000 6 -13.1171 2.00000 7 -13.0089 2.00000 8 -11.0737 2.00000 9 -10.2830 2.00000 10 -9.6633 2.00000 11 -9.4012 2.00000 12 -9.1810 2.00000 13 -9.1717 2.00000 14 -9.0562 2.00000 15 -8.8039 2.00000 16 -8.5042 2.00000 17 -8.1299 2.00000 18 -7.6845 2.00000 19 -7.6411 2.00000 20 -7.1762 2.00000 21 -6.9695 2.00000 22 -6.8648 2.00000 23 -6.2196 2.00257 24 -6.1782 2.00609 25 -5.8866 1.98584 26 0.1850 0.00000 27 0.3976 0.00000 28 0.5197 0.00000 29 0.5721 0.00000 30 0.7491 0.00000 31 1.2983 0.00000 32 1.4138 0.00000 33 1.5028 0.00000 34 1.5754 0.00000 35 1.7782 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3293 2.00000 2 -23.8083 2.00000 3 -23.7985 2.00000 4 -23.2548 2.00000 5 -14.3011 2.00000 6 -13.1176 2.00000 7 -13.0091 2.00000 8 -11.0743 2.00000 9 -10.2813 2.00000 10 -9.6655 2.00000 11 -9.4009 2.00000 12 -9.1823 2.00000 13 -9.1724 2.00000 14 -9.0566 2.00000 15 -8.8041 2.00000 16 -8.5046 2.00000 17 -8.1305 2.00000 18 -7.6851 2.00000 19 -7.6422 2.00000 20 -7.1775 2.00000 21 -6.9702 2.00000 22 -6.8658 2.00000 23 -6.2173 2.00270 24 -6.1775 2.00617 25 -5.8940 2.00290 26 0.3085 0.00000 27 0.3452 0.00000 28 0.5637 0.00000 29 0.6858 0.00000 30 0.7337 0.00000 31 0.9619 0.00000 32 1.4100 0.00000 33 1.5390 0.00000 34 1.6796 0.00000 35 1.7039 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3292 2.00000 2 -23.8084 2.00000 3 -23.7984 2.00000 4 -23.2547 2.00000 5 -14.3006 2.00000 6 -13.1189 2.00000 7 -13.0094 2.00000 8 -11.0732 2.00000 9 -10.2572 2.00000 10 -9.6377 2.00000 11 -9.4869 2.00000 12 -9.3061 2.00000 13 -9.1575 2.00000 14 -8.9364 2.00000 15 -8.7468 2.00000 16 -8.5050 2.00000 17 -8.1602 2.00000 18 -7.6840 2.00000 19 -7.6414 2.00000 20 -7.1780 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------------------------------------------------------------------------------------- Total -3.0250749 -2.5227110 -2.9156427 -0.0526897 -0.1681392 -0.1393138 in kB -4.8467065 -4.0418304 -4.6713766 -0.0844182 -0.2693887 -0.2232054 external PRESSURE = -4.5199712 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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0.608E-06 -.878E-04 -.392E+02 -.328E+02 -.185E+02 0.414E+02 0.342E+02 0.202E+02 -.221E+01 -.145E+01 -.172E+01 -.130E-04 -.317E-04 0.205E-04 0.207E+02 0.520E+01 -.673E+01 -.229E+02 -.876E+01 0.102E+02 0.215E+01 0.339E+01 -.327E+01 0.441E-04 -.543E-04 0.946E-04 ----------------------------------------------------------------------------------------------- -.302E+01 -.862E+01 -.123E+02 0.639E-13 0.121E-12 -.249E-13 0.300E+01 0.861E+01 0.123E+02 0.170E-03 0.288E-02 0.193E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71945 2.16327 4.94079 0.069787 0.015272 -0.043997 5.68108 4.52146 4.01258 -0.034685 0.062133 0.006734 3.23244 3.49360 6.77746 0.009251 -0.042711 -0.035043 3.74690 5.78096 5.43002 0.050198 0.049190 -0.071270 3.33561 2.15453 5.82189 -0.025064 0.019825 0.050092 6.05534 2.98189 4.44481 -0.004343 -0.065702 0.014694 2.99318 5.11955 6.72849 -0.049853 0.017137 0.074552 5.10567 5.97529 4.52341 -0.010146 -0.038446 -0.016085 3.35687 0.97148 6.71551 -0.007149 -0.015116 0.020538 2.18231 2.12711 4.87942 -0.001050 -0.011195 -0.001205 6.59485 2.29162 3.24696 -0.010985 -0.001208 0.002051 7.04499 3.02282 5.55877 0.002985 -0.018047 0.007793 1.54004 5.40905 6.59319 0.011984 0.000671 -0.011766 3.55572 5.68337 7.98429 0.007091 0.004813 -0.000201 3.18666 9.04945 4.26183 0.111693 0.199031 -0.186600 4.74218 6.75794 3.31803 -0.000998 0.002269 -0.005861 6.14850 6.65751 5.33993 0.003800 -0.004459 0.018525 2.87908 8.56429 4.73319 -0.122516 -0.173455 0.177048 ----------------------------------------------------------------------------------- total drift: -0.014652 -0.005726 0.013067 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3612565856 eV energy without entropy= -91.3758265470 energy(sigma->0) = -91.36611324 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.977 0.005 4.217 2 1.236 2.973 0.005 4.215 3 1.238 2.970 0.005 4.212 4 1.235 2.977 0.005 4.216 5 0.673 0.956 0.305 1.934 6 0.671 0.956 0.307 1.935 7 0.673 0.958 0.307 1.938 8 0.672 0.955 0.305 1.932 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.158 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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): 155.172 User time (sec): 154.256 System time (sec): 0.916 Elapsed time (sec): 155.270 Maximum memory used (kb): 890728. Average memory used (kb): N/A Minor page faults: 162995 Major page faults: 0 Voluntary context switches: 2601