vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:04:01 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 0.470 0.220 0.491- 5 1.63 6 1.65 2 0.560 0.455 0.394- 6 1.65 8 1.68 3 0.328 0.359 0.675- 7 1.64 5 1.66 4 0.364 0.597 0.543- 8 1.66 7 1.69 5 0.335 0.221 0.582- 9 1.48 10 1.49 1 1.63 3 1.66 6 0.604 0.304 0.442- 11 1.49 12 1.49 2 1.65 1 1.65 7 0.293 0.519 0.675- 14 1.53 13 1.54 3 1.64 4 1.69 8 0.499 0.603 0.446- 17 1.50 16 1.56 4 1.66 2 1.68 9 0.339 0.108 0.677- 5 1.48 10 0.217 0.216 0.491- 5 1.49 11 0.662 0.230 0.326- 6 1.49 12 0.701 0.314 0.555- 6 1.49 13 0.139 0.525 0.678- 7 1.54 14 0.345 0.565 0.811- 7 1.53 15 0.329 0.851 0.415- 18 0.74 16 0.509 0.680 0.311- 8 1.56 17 0.602 0.670 0.531- 8 1.50 18 0.315 0.836 0.486- 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) 0.470333480 0.219795870 0.491311710 0.560200050 0.454867720 0.394020920 0.328450630 0.358671470 0.674864680 0.364078350 0.596846370 0.543127570 0.334679890 0.220801650 0.581801550 0.603896870 0.303682080 0.441997150 0.292695550 0.518780690 0.675038420 0.499204600 0.602919840 0.446120440 0.338606440 0.107994260 0.677361720 0.216845060 0.216446950 0.490757880 0.661646090 0.230229800 0.326314080 0.700727920 0.313797930 0.555421380 0.138917750 0.524980210 0.678193130 0.344897470 0.565464180 0.811279590 0.328748530 0.850518220 0.415179000 0.508669710 0.680127670 0.311326400 0.602487080 0.670391130 0.530852480 0.315000680 0.836201920 0.486089910 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) 0.47033348 0.21979587 0.49131171 0.56020005 0.45486772 0.39402092 0.32845063 0.35867147 0.67486468 0.36407835 0.59684637 0.54312757 0.33467989 0.22080165 0.58180155 0.60389687 0.30368208 0.44199715 0.29269555 0.51878069 0.67503842 0.49920460 0.60291984 0.44612044 0.33860644 0.10799426 0.67736172 0.21684506 0.21644695 0.49075788 0.66164609 0.23022980 0.32631408 0.70072792 0.31379793 0.55542138 0.13891775 0.52498021 0.67819313 0.34489747 0.56546418 0.81127959 0.32874853 0.85051822 0.41517900 0.50866971 0.68012767 0.31132640 0.60248708 0.67039113 0.53085248 0.31500068 0.83620192 0.48608991 position of ions in cartesian coordinates (Angst): 4.70333480 2.19795870 4.91311710 5.60200050 4.54867720 3.94020920 3.28450630 3.58671470 6.74864680 3.64078350 5.96846370 5.43127570 3.34679890 2.20801650 5.81801550 6.03896870 3.03682080 4.41997150 2.92695550 5.18780690 6.75038420 4.99204600 6.02919840 4.46120440 3.38606440 1.07994260 6.77361720 2.16845060 2.16446950 4.90757880 6.61646090 2.30229800 3.26314080 7.00727920 3.13797930 5.55421380 1.38917750 5.24980210 6.78193130 3.44897470 5.65464180 8.11279590 3.28748530 8.50518220 4.15179000 5.08669710 6.80127670 3.11326400 6.02487080 6.70391130 5.30852480 3.15000680 8.36201920 4.86089910 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1340 Maximum index for augmentation-charges 4064 (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) : 0.3697154E+03 (-0.1425362E+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 = 1035.54777569 -Hartree energ DENC = -2833.91101282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75841074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01208876 eigenvalues EBANDS = -264.41666737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.71541301 eV energy without entropy = 369.70332424 energy(sigma->0) = 369.71138342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3674044E+03 (-0.3551370E+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 = 1035.54777569 -Hartree energ DENC = -2833.91101282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75841074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00480138 eigenvalues EBANDS = -631.81378625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.31100673 eV energy without entropy = 2.30620536 energy(sigma->0) = 2.30940628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9848344E+02 (-0.9814593E+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 = 1035.54777569 -Hartree energ DENC = -2833.91101282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75841074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01312044 eigenvalues EBANDS = -730.30554074 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.17242869 eV energy without entropy = -96.18554913 energy(sigma->0) = -96.17680217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4344735E+01 (-0.4332624E+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 = 1035.54777569 -Hartree energ DENC = -2833.91101282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75841074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01417626 eigenvalues EBANDS = -734.65133184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.51716397 eV energy without entropy = -100.53134023 energy(sigma->0) = -100.52188939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8762249E-01 (-0.8757013E-01) number of electron 50.0000043 magnetization augmentation part 2.6911363 magnetization Broyden mixing: rms(total) = 0.22154E+01 rms(broyden)= 0.22145E+01 rms(prec ) = 0.27239E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -2833.91101282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75841074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01406378 eigenvalues EBANDS = -734.73884186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.60478646 eV energy without entropy = -100.61885025 energy(sigma->0) = -100.60947439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8543064E+01 (-0.3078448E+01) number of electron 50.0000036 magnetization augmentation part 2.1130944 magnetization Broyden mixing: rms(total) = 0.11574E+01 rms(broyden)= 0.11570E+01 rms(prec ) = 0.12894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1628 1.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -2934.05264437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.50306245 PAW double counting = 3072.85708122 -3011.18253049 entropy T*S EENTRO = 0.01384903 eigenvalues EBANDS = -631.38346704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.06172232 eV energy without entropy = -92.07557135 energy(sigma->0) = -92.06633866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8179200E+00 (-0.1719092E+00) number of electron 50.0000035 magnetization augmentation part 2.0301637 magnetization Broyden mixing: rms(total) = 0.47435E+00 rms(broyden)= 0.47429E+00 rms(prec ) = 0.57897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2603 1.1143 1.4063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -2957.99111311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.52177946 PAW double counting = 4634.23023642 -4572.63419722 entropy T*S EENTRO = 0.01363488 eigenvalues EBANDS = -608.56706969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24380236 eV energy without entropy = -91.25743724 energy(sigma->0) = -91.24834732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3646912E+00 (-0.5796938E-01) number of electron 50.0000035 magnetization augmentation part 2.0507614 magnetization Broyden mixing: rms(total) = 0.16566E+00 rms(broyden)= 0.16564E+00 rms(prec ) = 0.22437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 2.1661 1.1046 1.1046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -2972.90598341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.78246324 PAW double counting = 5326.77909610 -5265.17873802 entropy T*S EENTRO = 0.01286538 eigenvalues EBANDS = -594.55174139 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87911121 eV energy without entropy = -90.89197659 energy(sigma->0) = -90.88339967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8127497E-01 (-0.1268058E-01) number of electron 50.0000035 magnetization augmentation part 2.0501717 magnetization Broyden mixing: rms(total) = 0.44221E-01 rms(broyden)= 0.44198E-01 rms(prec ) = 0.85567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5252 2.3973 1.0770 1.0770 1.5495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -2988.51923847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.77610237 PAW double counting = 5593.53460572 -5531.98939254 entropy T*S EENTRO = 0.01267639 eigenvalues EBANDS = -579.79551660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79783624 eV energy without entropy = -90.81051263 energy(sigma->0) = -90.80206171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8665521E-02 (-0.3147586E-02) number of electron 50.0000035 magnetization augmentation part 2.0428916 magnetization Broyden mixing: rms(total) = 0.27341E-01 rms(broyden)= 0.27332E-01 rms(prec ) = 0.52939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6544 2.4867 2.4867 0.9780 1.1603 1.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -2996.68417511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10968987 PAW double counting = 5611.33554728 -5549.80099630 entropy T*S EENTRO = 0.01280786 eigenvalues EBANDS = -571.94497121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78917072 eV energy without entropy = -90.80197858 energy(sigma->0) = -90.79344001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4816514E-02 (-0.1272882E-02) number of electron 50.0000035 magnetization augmentation part 2.0502965 magnetization Broyden mixing: rms(total) = 0.18612E-01 rms(broyden)= 0.18602E-01 rms(prec ) = 0.32838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5236 2.4521 2.4521 1.1378 1.1378 0.9810 0.9810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -2999.32187123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07195660 PAW double counting = 5530.71481133 -5469.13915154 entropy T*S EENTRO = 0.01300929 eigenvalues EBANDS = -569.31566856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79398724 eV energy without entropy = -90.80699652 energy(sigma->0) = -90.79832367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9498270E-03 (-0.2345763E-03) number of electron 50.0000035 magnetization augmentation part 2.0473376 magnetization Broyden mixing: rms(total) = 0.11560E-01 rms(broyden)= 0.11558E-01 rms(prec ) = 0.23418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5973 2.7326 2.5219 0.9208 1.1234 1.1234 1.3794 1.3794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -3001.09364147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14968245 PAW double counting = 5551.36765754 -5489.79798406 entropy T*S EENTRO = 0.01289815 eigenvalues EBANDS = -567.61647656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79493706 eV energy without entropy = -90.80783521 energy(sigma->0) = -90.79923645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 686 total energy-change (2. order) :-0.4950981E-02 (-0.5343405E-03) number of electron 50.0000035 magnetization augmentation part 2.0451694 magnetization Broyden mixing: rms(total) = 0.10374E-01 rms(broyden)= 0.10364E-01 rms(prec ) = 0.15925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6201 3.3831 2.2562 2.2562 1.1259 1.1259 0.9494 0.9320 0.9320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -3003.41311049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19156634 PAW double counting = 5555.12508849 -5493.54580939 entropy T*S EENTRO = 0.01268575 eigenvalues EBANDS = -565.35323563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79988805 eV energy without entropy = -90.81257379 energy(sigma->0) = -90.80411663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.9252732E-03 (-0.8372790E-04) number of electron 50.0000035 magnetization augmentation part 2.0459264 magnetization Broyden mixing: rms(total) = 0.66560E-02 rms(broyden)= 0.66554E-02 rms(prec ) = 0.10539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6109 3.8017 2.5225 2.1984 0.9816 0.9816 1.1152 1.1152 0.8911 0.8911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -3003.92404970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19826164 PAW double counting = 5554.47930244 -5492.89894417 entropy T*S EENTRO = 0.01277692 eigenvalues EBANDS = -564.85108734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80081332 eV energy without entropy = -90.81359024 energy(sigma->0) = -90.80507229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2098272E-02 (-0.1279033E-03) number of electron 50.0000035 magnetization augmentation part 2.0461730 magnetization Broyden mixing: rms(total) = 0.36178E-02 rms(broyden)= 0.36096E-02 rms(prec ) = 0.62792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7881 5.3747 2.7248 2.1542 1.5217 1.0935 1.0935 0.9348 0.9348 1.0247 1.0247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -3004.24571844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19625707 PAW double counting = 5553.49993467 -5491.92115879 entropy T*S EENTRO = 0.01287447 eigenvalues EBANDS = -564.52802746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80291159 eV energy without entropy = -90.81578606 energy(sigma->0) = -90.80720308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.1915082E-02 (-0.2803916E-04) number of electron 50.0000035 magnetization augmentation part 2.0456172 magnetization Broyden mixing: rms(total) = 0.26268E-02 rms(broyden)= 0.26263E-02 rms(prec ) = 0.39235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8012 5.9334 2.6638 2.3949 1.7780 0.9875 0.9875 1.0856 1.0856 0.9239 0.9866 0.9866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -3004.51781483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19650694 PAW double counting = 5552.96626349 -5491.38910172 entropy T*S EENTRO = 0.01284893 eigenvalues EBANDS = -564.25645638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80482667 eV energy without entropy = -90.81767561 energy(sigma->0) = -90.80910965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1040311E-02 (-0.1165214E-04) number of electron 50.0000035 magnetization augmentation part 2.0459372 magnetization Broyden mixing: rms(total) = 0.93222E-03 rms(broyden)= 0.93140E-03 rms(prec ) = 0.18114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9498 7.0545 3.2189 2.5129 2.0680 1.0124 1.0124 1.4030 1.1037 1.1037 0.9221 0.9926 0.9926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -3004.54791328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19388476 PAW double counting = 5553.10971478 -5491.53267676 entropy T*S EENTRO = 0.01283888 eigenvalues EBANDS = -564.22464224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80586698 eV energy without entropy = -90.81870586 energy(sigma->0) = -90.81014661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.6181542E-03 (-0.7808450E-05) number of electron 50.0000035 magnetization augmentation part 2.0462237 magnetization Broyden mixing: rms(total) = 0.10296E-02 rms(broyden)= 0.10291E-02 rms(prec ) = 0.13703E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8916 7.1021 3.3333 2.6073 2.1682 1.0131 1.0131 1.3934 0.9271 0.9271 1.0515 1.0515 1.0012 1.0012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -3004.46589997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18831630 PAW double counting = 5552.58419262 -5491.00671918 entropy T*S EENTRO = 0.01282779 eigenvalues EBANDS = -564.30212959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80648514 eV energy without entropy = -90.81931293 energy(sigma->0) = -90.81076107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1285520E-03 (-0.9750915E-06) number of electron 50.0000035 magnetization augmentation part 2.0461500 magnetization Broyden mixing: rms(total) = 0.59452E-03 rms(broyden)= 0.59446E-03 rms(prec ) = 0.76157E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9599 7.4324 3.8920 2.6603 2.3251 1.6793 1.0068 1.0068 1.2470 1.2470 1.0968 1.0968 0.9197 0.9139 0.9139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -3004.47441866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18883989 PAW double counting = 5552.85198748 -5491.27469367 entropy T*S EENTRO = 0.01283664 eigenvalues EBANDS = -564.29409226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80661369 eV energy without entropy = -90.81945033 energy(sigma->0) = -90.81089257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) :-0.8469808E-04 (-0.2178496E-05) number of electron 50.0000035 magnetization augmentation part 2.0459161 magnetization Broyden mixing: rms(total) = 0.57743E-03 rms(broyden)= 0.57693E-03 rms(prec ) = 0.74158E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9075 7.5020 4.1699 2.6182 2.3590 1.8007 1.1064 1.1064 1.0193 1.0193 0.9331 0.9331 1.0420 1.0420 0.9802 0.9802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -3004.47566565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18940873 PAW double counting = 5553.43386189 -5491.85661179 entropy T*S EENTRO = 0.01283757 eigenvalues EBANDS = -564.29345602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80669839 eV energy without entropy = -90.81953595 energy(sigma->0) = -90.81097758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.7800340E-05 (-0.2611266E-06) number of electron 50.0000035 magnetization augmentation part 2.0459161 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1035.54777569 -Hartree energ DENC = -3004.46272354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18880532 PAW double counting = 5553.32297291 -5491.74556047 entropy T*S EENTRO = 0.01283291 eigenvalues EBANDS = -564.30596021 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80670619 eV energy without entropy = -90.81953910 energy(sigma->0) = -90.81098383 -------------------------------------------------------------------------------------------------------- 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 -79.6708 2 -79.6337 3 -79.6525 4 -79.9703 5 -93.1349 6 -93.1356 7 -93.4495 8 -93.4152 9 -39.7169 10 -39.7074 11 -39.7122 12 -39.6247 13 -39.6410 14 -39.5937 15 -40.5306 16 -39.5559 17 -39.3793 18 -40.5568 E-fermi : -5.6247 XC(G=0): -2.6083 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2368 2.00000 2 -23.8123 2.00000 3 -23.6485 2.00000 4 -23.1989 2.00000 5 -14.2061 2.00000 6 -13.0535 2.00000 7 -12.9494 2.00000 8 -11.0406 2.00000 9 -10.2580 2.00000 10 -9.6759 2.00000 11 -9.5179 2.00000 12 -9.1957 2.00000 13 -9.1044 2.00000 14 -8.9011 2.00000 15 -8.7094 2.00000 16 -8.3560 2.00000 17 -8.0363 2.00000 18 -7.7681 2.00000 19 -7.5662 2.00000 20 -7.1617 2.00000 21 -6.8890 2.00000 22 -6.7730 2.00000 23 -6.1686 2.00082 24 -6.1229 2.00241 25 -5.7887 1.98998 26 -0.0535 0.00000 27 0.1663 0.00000 28 0.4098 0.00000 29 0.5822 0.00000 30 0.6411 0.00000 31 1.2350 0.00000 32 1.4016 0.00000 33 1.4478 0.00000 34 1.5003 0.00000 35 1.7300 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2372 2.00000 2 -23.8127 2.00000 3 -23.6490 2.00000 4 -23.1994 2.00000 5 -14.2063 2.00000 6 -13.0540 2.00000 7 -12.9496 2.00000 8 -11.0411 2.00000 9 -10.2561 2.00000 10 -9.6774 2.00000 11 -9.5191 2.00000 12 -9.1962 2.00000 13 -9.1055 2.00000 14 -8.9014 2.00000 15 -8.7091 2.00000 16 -8.3568 2.00000 17 -8.0367 2.00000 18 -7.7690 2.00000 19 -7.5672 2.00000 20 -7.1631 2.00000 21 -6.8900 2.00000 22 -6.7743 2.00000 23 -6.1647 2.00091 24 -6.1236 2.00237 25 -5.7955 2.00525 26 -0.0508 0.00000 27 0.3069 0.00000 28 0.4484 0.00000 29 0.5904 0.00000 30 0.6709 0.00000 31 0.9061 0.00000 32 1.3200 0.00000 33 1.4718 0.00000 34 1.5842 0.00000 35 1.7298 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2372 2.00000 2 -23.8129 2.00000 3 -23.6489 2.00000 4 -23.1994 2.00000 5 -14.2056 2.00000 6 -13.0558 2.00000 7 -12.9499 2.00000 8 -11.0392 2.00000 9 -10.2329 2.00000 10 -9.6759 2.00000 11 -9.5635 2.00000 12 -9.2478 2.00000 13 -9.0983 2.00000 14 -8.8824 2.00000 15 -8.6354 2.00000 16 -8.3569 2.00000 17 -8.0608 2.00000 18 -7.7653 2.00000 19 -7.5660 2.00000 20 -7.1619 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------------------------------------------------------------------------------------- Total -5.8778945 -4.0893021 -7.8779675 -0.6812817 0.1305099 2.4775177 in kB -9.4174293 -6.5517871 -12.6219009 -1.0915341 0.2091000 3.9694227 external PRESSURE = -9.5303725 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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0.107E-03 -.121E-03 -.396E+02 -.321E+02 -.188E+02 0.417E+02 0.334E+02 0.206E+02 -.215E+01 -.143E+01 -.171E+01 -.398E-04 0.621E-04 0.784E-04 0.159E+02 -.126E+02 -.140E+02 -.171E+02 0.116E+02 0.195E+02 0.101E+01 0.105E+01 -.508E+01 0.896E-04 -.388E-04 0.168E-03 ----------------------------------------------------------------------------------------------- 0.518E+01 -.716E+01 -.736E+01 0.249E-13 -.409E-13 0.355E-14 -.519E+01 0.715E+01 0.736E+01 -.535E-03 0.187E-02 0.111E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70333 2.19796 4.91312 0.384007 -0.002831 -0.200463 5.60200 4.54868 3.94021 -0.594789 0.550518 0.468434 3.28451 3.58671 6.74865 0.129292 -0.407665 -0.446255 3.64078 5.96846 5.43128 -0.332473 -0.675270 0.143774 3.34680 2.20802 5.81802 -0.112091 0.460338 0.383641 6.03897 3.03682 4.41997 -0.251711 -0.084812 0.154899 2.92696 5.18781 6.75038 -0.162046 0.054687 0.299135 4.99205 6.02920 4.46120 1.351508 0.025307 -0.502913 3.38606 1.07994 6.77362 -0.025904 -0.130850 0.005157 2.16845 2.16447 4.90758 -0.007359 -0.024937 0.019552 6.61646 2.30230 3.26314 -0.027366 0.090862 0.015041 7.00728 3.13798 5.55421 -0.038981 -0.016635 -0.048748 1.38918 5.24980 6.78193 0.797913 0.352407 -0.402309 3.44897 5.65464 8.11280 -0.069467 0.149625 -0.822031 3.28749 8.50518 4.15179 0.069181 0.230298 -0.517793 5.08670 6.80128 3.11326 -0.935280 -0.403137 0.897953 6.02487 6.70391 5.30852 -0.051504 -0.153577 0.092452 3.15001 8.36202 4.86090 -0.122931 -0.014326 0.460472 ----------------------------------------------------------------------------------- total drift: -0.003459 -0.008021 0.003490 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.8067061879 eV energy without entropy= -90.8195391010 energy(sigma->0) = -90.81098383 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.952 0.005 4.195 3 1.238 2.965 0.005 4.208 4 1.235 2.944 0.004 4.184 5 0.673 0.955 0.303 1.931 6 0.672 0.950 0.300 1.922 7 0.665 0.912 0.279 1.856 8 0.662 0.908 0.275 1.845 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.145 0.001 0.000 0.146 14 0.146 0.001 0.000 0.147 15 0.160 0.001 0.000 0.162 16 0.143 0.001 0.000 0.143 17 0.152 0.001 0.000 0.153 18 0.160 0.001 0.000 0.161 -------------------------------------------------- tot 9.13 15.57 1.18 25.88 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 156.027 User time (sec): 155.227 System time (sec): 0.800 Elapsed time (sec): 156.176 Maximum memory used (kb): 889592. Average memory used (kb): N/A Minor page faults: 167186 Major page faults: 0 Voluntary context switches: 2220