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 09:54:01 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 0.481 0.202 0.503- 5 1.64 6 1.65 2 0.566 0.449 0.435- 8 1.63 6 1.63 3 0.319 0.359 0.652- 7 1.64 5 1.64 4 0.352 0.589 0.513- 7 1.65 8 1.65 5 0.341 0.210 0.586- 10 1.48 9 1.49 1 1.64 3 1.64 6 0.610 0.293 0.456- 12 1.49 11 1.49 2 1.63 1 1.65 7 0.289 0.520 0.649- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.497 0.597 0.433- 16 1.48 17 1.49 2 1.63 4 1.65 9 0.340 0.113 0.699- 5 1.49 10 0.233 0.182 0.489- 5 1.48 11 0.661 0.245 0.325- 6 1.49 12 0.713 0.284 0.562- 6 1.49 13 0.142 0.541 0.653- 7 1.49 14 0.355 0.583 0.765- 7 1.48 15 0.341 0.906 0.482- 18 0.75 16 0.472 0.638 0.293- 8 1.48 17 0.592 0.691 0.499- 8 1.49 18 0.307 0.870 0.538- 15 0.75 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) 0.481194390 0.201584820 0.503178390 0.565880440 0.449000510 0.434573630 0.319001720 0.358994150 0.652142210 0.352127200 0.589334370 0.512948190 0.340536410 0.210095190 0.586322930 0.609888960 0.293298420 0.455504970 0.289002920 0.519961660 0.648592550 0.496628640 0.596639570 0.433268210 0.340454380 0.113360410 0.699141720 0.232869720 0.182173720 0.488512740 0.661391310 0.245305440 0.324578270 0.712668350 0.284401130 0.562375630 0.141926980 0.540720410 0.653166630 0.355012560 0.583292310 0.765277330 0.340924930 0.906328290 0.481901230 0.471514410 0.637771320 0.293017940 0.591879710 0.690687980 0.498983940 0.307182710 0.869568220 0.537571190 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) 0.48119439 0.20158482 0.50317839 0.56588044 0.44900051 0.43457363 0.31900172 0.35899415 0.65214221 0.35212720 0.58933437 0.51294819 0.34053641 0.21009519 0.58632293 0.60988896 0.29329842 0.45550497 0.28900292 0.51996166 0.64859255 0.49662864 0.59663957 0.43326821 0.34045438 0.11336041 0.69914172 0.23286972 0.18217372 0.48851274 0.66139131 0.24530544 0.32457827 0.71266835 0.28440113 0.56237563 0.14192698 0.54072041 0.65316663 0.35501256 0.58329231 0.76527733 0.34092493 0.90632829 0.48190123 0.47151441 0.63777132 0.29301794 0.59187971 0.69068798 0.49898394 0.30718271 0.86956822 0.53757119 position of ions in cartesian coordinates (Angst): 4.81194390 2.01584820 5.03178390 5.65880440 4.49000510 4.34573630 3.19001720 3.58994150 6.52142210 3.52127200 5.89334370 5.12948190 3.40536410 2.10095190 5.86322930 6.09888960 2.93298420 4.55504970 2.89002920 5.19961660 6.48592550 4.96628640 5.96639570 4.33268210 3.40454380 1.13360410 6.99141720 2.32869720 1.82173720 4.88512740 6.61391310 2.45305440 3.24578270 7.12668350 2.84401130 5.62375630 1.41926980 5.40720410 6.53166630 3.55012560 5.83292310 7.65277330 3.40924930 9.06328290 4.81901230 4.71514410 6.37771320 2.93017940 5.91879710 6.90687980 4.98983940 3.07182710 8.69568220 5.37571190 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1349 Maximum index for augmentation-charges 4059 (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) : 0.3727058E+03 (-0.1432606E+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 = 1099.16116511 -Hartree energ DENC = -2889.22688405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15269069 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00725087 eigenvalues EBANDS = -270.11320452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.70583610 eV energy without entropy = 372.69858523 energy(sigma->0) = 372.70341914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3686036E+03 (-0.3577036E+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 = 1099.16116511 -Hartree energ DENC = -2889.22688405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15269069 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00628562 eigenvalues EBANDS = -638.71582000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.10225538 eV energy without entropy = 4.09596975 energy(sigma->0) = 4.10016017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1004922E+03 (-0.1001659E+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 = 1099.16116511 -Hartree energ DENC = -2889.22688405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15269069 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01377431 eigenvalues EBANDS = -739.21554739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.38998333 eV energy without entropy = -96.40375764 energy(sigma->0) = -96.39457477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4847912E+01 (-0.4835279E+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 = 1099.16116511 -Hartree energ DENC = -2889.22688405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15269069 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01622255 eigenvalues EBANDS = -744.06590793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23789563 eV energy without entropy = -101.25411818 energy(sigma->0) = -101.24330314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9596289E-01 (-0.9592147E-01) number of electron 50.0000087 magnetization augmentation part 2.7089074 magnetization Broyden mixing: rms(total) = 0.22812E+01 rms(broyden)= 0.22803E+01 rms(prec ) = 0.27840E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -2889.22688405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15269069 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01598365 eigenvalues EBANDS = -744.16163192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33385852 eV energy without entropy = -101.34984217 energy(sigma->0) = -101.33918640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8710069E+01 (-0.3100196E+01) number of electron 50.0000074 magnetization augmentation part 2.1433798 magnetization Broyden mixing: rms(total) = 0.11935E+01 rms(broyden)= 0.11931E+01 rms(prec ) = 0.13265E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1963 1.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -2991.54658763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.99268081 PAW double counting = 3170.07450042 -3108.48229233 entropy T*S EENTRO = 0.01882990 eigenvalues EBANDS = -638.47723697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62378948 eV energy without entropy = -92.64261938 energy(sigma->0) = -92.63006612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8836948E+00 (-0.1714244E+00) number of electron 50.0000074 magnetization augmentation part 2.0562730 magnetization Broyden mixing: rms(total) = 0.47896E+00 rms(broyden)= 0.47889E+00 rms(prec ) = 0.58314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 1.1133 1.4458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3018.55010895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20695983 PAW double counting = 4912.48331886 -4851.03234403 entropy T*S EENTRO = 0.01607597 eigenvalues EBANDS = -612.66031272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.74009473 eV energy without entropy = -91.75617070 energy(sigma->0) = -91.74545339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3803289E+00 (-0.5388541E-01) number of electron 50.0000074 magnetization augmentation part 2.0747111 magnetization Broyden mixing: rms(total) = 0.16237E+00 rms(broyden)= 0.16236E+00 rms(prec ) = 0.22223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 2.1948 1.1139 1.1139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3034.38387055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.51622104 PAW double counting = 5688.32156956 -5626.88825966 entropy T*S EENTRO = 0.01424308 eigenvalues EBANDS = -597.73598557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35976581 eV energy without entropy = -91.37400888 energy(sigma->0) = -91.36451350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8473036E-01 (-0.1289937E-01) number of electron 50.0000074 magnetization augmentation part 2.0766423 magnetization Broyden mixing: rms(total) = 0.42440E-01 rms(broyden)= 0.42420E-01 rms(prec ) = 0.86547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5922 2.4602 1.0959 1.0959 1.7170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3050.24061229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51807088 PAW double counting = 5989.61944418 -5928.24188184 entropy T*S EENTRO = 0.01419939 eigenvalues EBANDS = -582.74057207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27503545 eV energy without entropy = -91.28923484 energy(sigma->0) = -91.27976858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) : 0.9679777E-02 (-0.4543289E-02) number of electron 50.0000074 magnetization augmentation part 2.0665824 magnetization Broyden mixing: rms(total) = 0.30033E-01 rms(broyden)= 0.30022E-01 rms(prec ) = 0.53246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6636 2.5073 2.5073 0.9605 1.1713 1.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3060.52890177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91487539 PAW double counting = 6002.04871407 -5940.68440168 entropy T*S EENTRO = 0.01462710 eigenvalues EBANDS = -572.82658509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26535567 eV energy without entropy = -91.27998277 energy(sigma->0) = -91.27023137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.5106982E-02 (-0.1405986E-02) number of electron 50.0000074 magnetization augmentation part 2.0742744 magnetization Broyden mixing: rms(total) = 0.16036E-01 rms(broyden)= 0.16027E-01 rms(prec ) = 0.30980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6819 2.8504 1.9967 1.9967 0.9464 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3061.67136731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80527408 PAW double counting = 5915.03507187 -5853.62066197 entropy T*S EENTRO = 0.01457152 eigenvalues EBANDS = -571.62966715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27046265 eV energy without entropy = -91.28503417 energy(sigma->0) = -91.27531982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.2849801E-02 (-0.2970617E-03) number of electron 50.0000074 magnetization augmentation part 2.0740731 magnetization Broyden mixing: rms(total) = 0.11161E-01 rms(broyden)= 0.11160E-01 rms(prec ) = 0.19344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8753 4.0664 2.5538 2.1402 1.1763 1.1763 0.9389 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3064.81996187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91568716 PAW double counting = 5939.78396436 -5878.36900606 entropy T*S EENTRO = 0.01458856 eigenvalues EBANDS = -568.59490093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27331245 eV energy without entropy = -91.28790102 energy(sigma->0) = -91.27817531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.4183594E-02 (-0.3140262E-03) number of electron 50.0000074 magnetization augmentation part 2.0698466 magnetization Broyden mixing: rms(total) = 0.64675E-02 rms(broyden)= 0.64611E-02 rms(prec ) = 0.10152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8157 4.3086 2.5023 2.2204 1.2322 1.0033 1.0033 1.1277 1.1277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3066.87470407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94958876 PAW double counting = 5945.35313394 -5883.94247992 entropy T*S EENTRO = 0.01468973 eigenvalues EBANDS = -566.57404079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27749605 eV energy without entropy = -91.29218578 energy(sigma->0) = -91.28239262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2968287E-02 (-0.9703408E-04) number of electron 50.0000074 magnetization augmentation part 2.0719370 magnetization Broyden mixing: rms(total) = 0.27127E-02 rms(broyden)= 0.27096E-02 rms(prec ) = 0.51097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0200 5.9703 2.7767 2.3356 1.8547 1.1163 1.1163 0.9448 1.0328 1.0328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3066.84820274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92872137 PAW double counting = 5941.95962711 -5880.54433007 entropy T*S EENTRO = 0.01467244 eigenvalues EBANDS = -566.58726875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28046433 eV energy without entropy = -91.29513677 energy(sigma->0) = -91.28535515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1993036E-02 (-0.2473416E-04) number of electron 50.0000074 magnetization augmentation part 2.0719585 magnetization Broyden mixing: rms(total) = 0.20169E-02 rms(broyden)= 0.20165E-02 rms(prec ) = 0.32910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9845 6.2958 2.8159 2.2140 2.2140 1.1638 1.1638 0.9559 0.9919 1.0148 1.0148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3067.09667989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93053257 PAW double counting = 5943.20397558 -5881.79087179 entropy T*S EENTRO = 0.01468653 eigenvalues EBANDS = -566.34041666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28245737 eV energy without entropy = -91.29714390 energy(sigma->0) = -91.28735288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.8688764E-03 (-0.9030585E-05) number of electron 50.0000074 magnetization augmentation part 2.0719763 magnetization Broyden mixing: rms(total) = 0.12054E-02 rms(broyden)= 0.12050E-02 rms(prec ) = 0.19568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1255 7.1267 3.6085 2.6130 2.0013 1.8271 0.9495 0.9495 1.1200 1.1200 1.0322 1.0322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3067.04618277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92512261 PAW double counting = 5941.86354151 -5880.44945036 entropy T*S EENTRO = 0.01468145 eigenvalues EBANDS = -566.38735500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28332625 eV energy without entropy = -91.29800769 energy(sigma->0) = -91.28822006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.5376969E-03 (-0.1006907E-04) number of electron 50.0000074 magnetization augmentation part 2.0713522 magnetization Broyden mixing: rms(total) = 0.13053E-02 rms(broyden)= 0.13044E-02 rms(prec ) = 0.16902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0787 7.2683 3.7752 2.6165 2.1912 1.8404 1.1522 1.1522 0.9371 0.9645 0.9645 1.0411 1.0411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3067.10272917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92938599 PAW double counting = 5944.11594672 -5882.70287724 entropy T*S EENTRO = 0.01468441 eigenvalues EBANDS = -566.33459096 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28386394 eV energy without entropy = -91.29854835 energy(sigma->0) = -91.28875875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1076250E-03 (-0.1869971E-05) number of electron 50.0000074 magnetization augmentation part 2.0715043 magnetization Broyden mixing: rms(total) = 0.31885E-03 rms(broyden)= 0.31826E-03 rms(prec ) = 0.49978E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0794 7.4574 4.0496 2.5207 2.5207 1.9001 1.1563 1.1563 1.1725 1.1725 1.1137 0.9526 0.9526 0.9079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3067.06532921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92729711 PAW double counting = 5941.99414029 -5880.58079597 entropy T*S EENTRO = 0.01468539 eigenvalues EBANDS = -566.37028549 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28397157 eV energy without entropy = -91.29865695 energy(sigma->0) = -91.28886670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.7888456E-04 (-0.1731268E-05) number of electron 50.0000074 magnetization augmentation part 2.0715220 magnetization Broyden mixing: rms(total) = 0.50790E-03 rms(broyden)= 0.50753E-03 rms(prec ) = 0.64524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1019 7.7099 4.6256 2.6586 2.6586 1.9848 1.6167 1.0775 1.0775 1.1450 1.1450 0.9701 0.9701 0.8936 0.8936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3067.04387008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92644316 PAW double counting = 5941.11539339 -5879.70208622 entropy T*S EENTRO = 0.01468522 eigenvalues EBANDS = -566.39093223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28405045 eV energy without entropy = -91.29873567 energy(sigma->0) = -91.28894553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2384859E-04 (-0.3647163E-06) number of electron 50.0000074 magnetization augmentation part 2.0715590 magnetization Broyden mixing: rms(total) = 0.44045E-03 rms(broyden)= 0.44042E-03 rms(prec ) = 0.55517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0554 7.8130 4.7540 2.6989 2.6989 1.9481 1.6631 1.1358 1.1358 1.1428 1.1428 0.9571 0.9571 0.9170 0.9335 0.9335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3067.04197998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92644747 PAW double counting = 5941.25277309 -5879.83938707 entropy T*S EENTRO = 0.01468351 eigenvalues EBANDS = -566.39292762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28407430 eV energy without entropy = -91.29875781 energy(sigma->0) = -91.28896880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5387021E-05 (-0.2311670E-06) number of electron 50.0000074 magnetization augmentation part 2.0715590 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.16116511 -Hartree energ DENC = -3067.05052492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92692742 PAW double counting = 5941.60091981 -5880.18764090 entropy T*S EENTRO = 0.01468280 eigenvalues EBANDS = -566.38476021 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28407969 eV energy without entropy = -91.29876248 energy(sigma->0) = -91.28897395 -------------------------------------------------------------------------------------------------------- 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 -79.6809 2 -79.7500 3 -79.7155 4 -79.6702 5 -93.0905 6 -93.1582 7 -93.1324 8 -93.1519 9 -39.6405 10 -39.5997 11 -39.6835 12 -39.6428 13 -39.7213 14 -39.6256 15 -40.4532 16 -39.6968 17 -39.6280 18 -40.4604 E-fermi : -5.6593 XC(G=0): -2.5821 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3250 2.00000 2 -23.7916 2.00000 3 -23.7726 2.00000 4 -23.2331 2.00000 5 -14.3358 2.00000 6 -13.2670 2.00000 7 -12.9200 2.00000 8 -11.0966 2.00000 9 -10.2833 2.00000 10 -9.5659 2.00000 11 -9.2724 2.00000 12 -9.2203 2.00000 13 -9.2007 2.00000 14 -9.0670 2.00000 15 -8.7169 2.00000 16 -8.6531 2.00000 17 -8.2284 2.00000 18 -7.6013 2.00000 19 -7.3748 2.00000 20 -7.2578 2.00000 21 -7.0934 2.00000 22 -6.8194 2.00000 23 -6.1398 2.00354 24 -6.1197 2.00535 25 -5.8212 1.98505 26 0.1680 0.00000 27 0.3643 0.00000 28 0.5527 0.00000 29 0.5949 0.00000 30 0.8281 0.00000 31 1.3404 0.00000 32 1.3864 0.00000 33 1.5241 0.00000 34 1.5684 0.00000 35 1.8119 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3255 2.00000 2 -23.7922 2.00000 3 -23.7729 2.00000 4 -23.2336 2.00000 5 -14.3360 2.00000 6 -13.2673 2.00000 7 -12.9205 2.00000 8 -11.0973 2.00000 9 -10.2818 2.00000 10 -9.5674 2.00000 11 -9.2722 2.00000 12 -9.2225 2.00000 13 -9.2007 2.00000 14 -9.0679 2.00000 15 -8.7161 2.00000 16 -8.6540 2.00000 17 -8.2285 2.00000 18 -7.6024 2.00000 19 -7.3755 2.00000 20 -7.2589 2.00000 21 -7.0947 2.00000 22 -6.8207 2.00000 23 -6.1372 2.00374 24 -6.1200 2.00533 25 -5.8275 1.99965 26 0.3077 0.00000 27 0.3392 0.00000 28 0.5476 0.00000 29 0.7326 0.00000 30 0.8325 0.00000 31 0.9092 0.00000 32 1.4512 0.00000 33 1.4761 0.00000 34 1.5564 0.00000 35 1.7958 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3254 2.00000 2 -23.7921 2.00000 3 -23.7730 2.00000 4 -23.2337 2.00000 5 -14.3354 2.00000 6 -13.2673 2.00000 7 -12.9226 2.00000 8 -11.0946 2.00000 9 -10.2364 2.00000 10 -9.6149 2.00000 11 -9.4741 2.00000 12 -9.2210 2.00000 13 -9.1369 2.00000 14 -8.9027 2.00000 15 -8.7146 2.00000 16 -8.6569 2.00000 17 -8.2352 2.00000 18 -7.6043 2.00000 19 -7.3763 2.00000 20 -7.2511 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------------------------------------------------------------------------------------- Total -2.7046487 -2.1590776 -2.9154118 -0.5558706 0.3385922 0.4494983 in kB -4.3333269 -3.4592252 -4.6710066 -0.8906033 0.5424848 0.7201760 external PRESSURE = -4.1545196 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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0.950E-04 -.123E-03 -.360E+02 -.371E+02 -.109E+02 0.379E+02 0.391E+02 0.124E+02 -.204E+01 -.198E+01 -.137E+01 -.700E-05 0.101E-03 -.161E-04 0.194E+02 0.240E+01 -.155E+02 -.217E+02 -.497E+01 0.194E+02 0.231E+01 0.253E+01 -.379E+01 0.445E-04 0.104E-04 0.603E-04 ----------------------------------------------------------------------------------------------- -.346E+01 -.680E+01 -.687E+01 -.103E-12 -.147E-12 0.284E-13 0.344E+01 0.680E+01 0.683E+01 0.180E-03 0.172E-04 0.164E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.81194 2.01585 5.03178 0.381349 0.101772 -0.164663 5.65880 4.49001 4.34574 0.127820 -0.055653 -0.037391 3.19002 3.58994 6.52142 0.029495 -0.014646 0.040439 3.52127 5.89334 5.12948 0.024700 0.001774 -0.095129 3.40536 2.10095 5.86323 -0.223105 0.047903 0.108477 6.09889 2.93298 4.55505 -0.086843 -0.098473 0.035136 2.89003 5.19962 6.48593 0.061364 0.041162 -0.006557 4.96629 5.96640 4.33268 -0.055849 0.028650 0.091040 3.40454 1.13360 6.99142 0.073213 -0.014911 -0.038785 2.32870 1.82174 4.88513 -0.172524 -0.031793 -0.021510 6.61391 2.45305 3.24578 -0.059162 -0.140104 0.045472 7.12668 2.84401 5.62376 0.083082 0.045981 0.012842 1.41927 5.40720 6.53167 0.002992 0.058752 -0.144232 3.55013 5.83292 7.65277 0.037043 -0.033355 0.153232 3.40925 9.06328 4.81901 0.045662 0.086938 -0.092082 4.71514 6.37771 2.93018 -0.100850 0.002617 -0.028442 5.91880 6.90688 4.98984 -0.128488 0.016726 0.078421 3.07183 8.69568 5.37571 -0.039899 -0.043341 0.063733 ----------------------------------------------------------------------------------- total drift: -0.017911 0.003757 -0.040618 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2840796876 eV energy without entropy= -91.2987624833 energy(sigma->0) = -91.28897395 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.973 0.005 4.215 2 1.230 2.995 0.004 4.229 3 1.233 2.983 0.004 4.220 4 1.238 2.965 0.005 4.208 5 0.673 0.959 0.311 1.944 6 0.670 0.955 0.309 1.935 7 0.672 0.958 0.307 1.938 8 0.671 0.956 0.308 1.935 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.75 1.26 26.17 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 152.685 User time (sec): 151.929 System time (sec): 0.756 Elapsed time (sec): 153.215 Maximum memory used (kb): 886896. Average memory used (kb): N/A Minor page faults: 140836 Major page faults: 0 Voluntary context switches: 4136