vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 05:10:02 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.466 0.253 0.488- 6 1.63 5 1.64 2 0.543 0.499 0.415- 6 1.63 8 1.65 3 0.295 0.350 0.677- 5 1.64 7 1.65 4 0.287 0.590 0.566- 18 0.97 7 1.65 5 0.326 0.230 0.571- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.592 0.346 0.443- 11 1.49 12 1.49 2 1.63 1 1.63 7 0.255 0.507 0.705- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.561 0.662 0.399- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.340 0.106 0.651- 5 1.49 10 0.215 0.219 0.472- 5 1.49 11 0.648 0.291 0.317- 6 1.49 12 0.692 0.345 0.554- 6 1.49 13 0.112 0.517 0.742- 7 1.48 14 0.341 0.556 0.816- 7 1.49 15 0.432 0.733 0.420- 8 1.49 16 0.609 0.691 0.260- 8 1.50 17 0.660 0.712 0.500- 8 1.50 18 0.237 0.667 0.537- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.466113390 0.252603030 0.488396910 0.542696250 0.499016020 0.415042620 0.294731830 0.350369510 0.676515670 0.287279050 0.589801250 0.566137920 0.326360140 0.229758400 0.570531260 0.592358090 0.345985240 0.442990040 0.254777410 0.507494900 0.704947540 0.561263940 0.661964030 0.398827410 0.339560790 0.105511790 0.651085890 0.215151180 0.219235290 0.471547690 0.647968580 0.290621830 0.316645200 0.692333270 0.344901700 0.553724980 0.111572130 0.517240030 0.742154190 0.340719800 0.555600400 0.816106600 0.431805640 0.732875940 0.419667190 0.608953150 0.691430040 0.260120400 0.659811770 0.711602100 0.500004020 0.236629620 0.666506360 0.536612560 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) 0.46611339 0.25260303 0.48839691 0.54269625 0.49901602 0.41504262 0.29473183 0.35036951 0.67651567 0.28727905 0.58980125 0.56613792 0.32636014 0.22975840 0.57053126 0.59235809 0.34598524 0.44299004 0.25477741 0.50749490 0.70494754 0.56126394 0.66196403 0.39882741 0.33956079 0.10551179 0.65108589 0.21515118 0.21923529 0.47154769 0.64796858 0.29062183 0.31664520 0.69233327 0.34490170 0.55372498 0.11157213 0.51724003 0.74215419 0.34071980 0.55560040 0.81610660 0.43180564 0.73287594 0.41966719 0.60895315 0.69143004 0.26012040 0.65981177 0.71160210 0.50000402 0.23662962 0.66650636 0.53661256 position of ions in cartesian coordinates (Angst): 4.66113390 2.52603030 4.88396910 5.42696250 4.99016020 4.15042620 2.94731830 3.50369510 6.76515670 2.87279050 5.89801250 5.66137920 3.26360140 2.29758400 5.70531260 5.92358090 3.45985240 4.42990040 2.54777410 5.07494900 7.04947540 5.61263940 6.61964030 3.98827410 3.39560790 1.05511790 6.51085890 2.15151180 2.19235290 4.71547690 6.47968580 2.90621830 3.16645200 6.92333270 3.44901700 5.53724980 1.11572130 5.17240030 7.42154190 3.40719800 5.55600400 8.16106600 4.31805640 7.32875940 4.19667190 6.08953150 6.91430040 2.60120400 6.59811770 7.11602100 5.00004020 2.36629620 6.66506360 5.36612560 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1343 Maximum index for augmentation-charges 4063 (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 : 640 total energy-change (2. order) : 0.3635218E+03 (-0.1435792E+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 = 940.98307309 -Hartree energ DENC = -2734.03529422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92416980 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00306547 eigenvalues EBANDS = -276.07808106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.52175109 eV energy without entropy = 363.51868561 energy(sigma->0) = 363.52072926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3622739E+03 (-0.3493750E+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 = 940.98307309 -Hartree energ DENC = -2734.03529422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92416980 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00277608 eigenvalues EBANDS = -638.35168787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.24785488 eV energy without entropy = 1.24507880 energy(sigma->0) = 1.24692952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.9750899E+02 (-0.9721609E+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 = 940.98307309 -Hartree energ DENC = -2734.03529422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92416980 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02237316 eigenvalues EBANDS = -735.88027704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.26113721 eV energy without entropy = -96.28351037 energy(sigma->0) = -96.26859493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4021078E+01 (-0.4011700E+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 = 940.98307309 -Hartree energ DENC = -2734.03529422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92416980 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02832777 eigenvalues EBANDS = -739.90731012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28221568 eV energy without entropy = -100.31054345 energy(sigma->0) = -100.29165827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.7494169E-01 (-0.7491294E-01) number of electron 49.9999939 magnetization augmentation part 2.6876716 magnetization Broyden mixing: rms(total) = 0.22370E+01 rms(broyden)= 0.22360E+01 rms(prec ) = 0.27507E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2734.03529422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92416980 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02799064 eigenvalues EBANDS = -739.98191468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.35715737 eV energy without entropy = -100.38514801 energy(sigma->0) = -100.36648758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8717054E+01 (-0.3113331E+01) number of electron 49.9999950 magnetization augmentation part 2.1240058 magnetization Broyden mixing: rms(total) = 0.11653E+01 rms(broyden)= 0.11649E+01 rms(prec ) = 0.13028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 1.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2838.43062199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67466868 PAW double counting = 3119.33735972 -3057.77843231 entropy T*S EENTRO = 0.02651156 eigenvalues EBANDS = -632.08781291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64010295 eV energy without entropy = -91.66661452 energy(sigma->0) = -91.64894014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8646967E+00 (-0.1789768E+00) number of electron 49.9999951 magnetization augmentation part 2.0392669 magnetization Broyden mixing: rms(total) = 0.48272E+00 rms(broyden)= 0.48265E+00 rms(prec ) = 0.59293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 1.1325 1.4158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2865.67952167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.79484544 PAW double counting = 4751.64087355 -4690.20856908 entropy T*S EENTRO = 0.02613457 eigenvalues EBANDS = -605.96739339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77540629 eV energy without entropy = -90.80154087 energy(sigma->0) = -90.78411782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4100717E+00 (-0.5647557E-01) number of electron 49.9999950 magnetization augmentation part 2.0598364 magnetization Broyden mixing: rms(total) = 0.16362E+00 rms(broyden)= 0.16360E+00 rms(prec ) = 0.23032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 2.1838 1.1031 1.1031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2881.98002082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.08725184 PAW double counting = 5494.17970931 -5432.76277313 entropy T*S EENTRO = 0.02563751 eigenvalues EBANDS = -590.53336364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36533463 eV energy without entropy = -90.39097215 energy(sigma->0) = -90.37388047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9530075E-01 (-0.1286720E-01) number of electron 49.9999949 magnetization augmentation part 2.0636929 magnetization Broyden mixing: rms(total) = 0.45215E-01 rms(broyden)= 0.45179E-01 rms(prec ) = 0.93934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 2.3060 1.0896 1.1555 1.1555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2898.13491720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08627639 PAW double counting = 5789.23654785 -5727.87118279 entropy T*S EENTRO = 0.02666478 eigenvalues EBANDS = -575.23164720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27003388 eV energy without entropy = -90.29669866 energy(sigma->0) = -90.27892214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8636593E-02 (-0.3330498E-02) number of electron 49.9999949 magnetization augmentation part 2.0558049 magnetization Broyden mixing: rms(total) = 0.31645E-01 rms(broyden)= 0.31634E-01 rms(prec ) = 0.64143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4271 2.1992 1.9247 1.0838 1.0838 0.8438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2904.84403707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36885054 PAW double counting = 5819.70500667 -5758.35128072 entropy T*S EENTRO = 0.02570335 eigenvalues EBANDS = -568.78386435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26139729 eV energy without entropy = -90.28710064 energy(sigma->0) = -90.26996507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2285467E-02 (-0.6977280E-03) number of electron 49.9999949 magnetization augmentation part 2.0554417 magnetization Broyden mixing: rms(total) = 0.15705E-01 rms(broyden)= 0.15699E-01 rms(prec ) = 0.39873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 2.4898 2.4340 0.9225 0.9225 1.0784 1.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2908.49155975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44198214 PAW double counting = 5791.82977635 -5730.45251366 entropy T*S EENTRO = 0.02557983 eigenvalues EBANDS = -565.23517194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26368275 eV energy without entropy = -90.28926258 energy(sigma->0) = -90.27220936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3427021E-02 (-0.2579838E-03) number of electron 49.9999949 magnetization augmentation part 2.0566594 magnetization Broyden mixing: rms(total) = 0.10594E-01 rms(broyden)= 0.10581E-01 rms(prec ) = 0.24669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 2.6721 2.6721 1.1831 1.1831 1.0181 0.8950 0.8950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2911.42766025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50606443 PAW double counting = 5773.54916148 -5712.15521073 entropy T*S EENTRO = 0.02615251 eigenvalues EBANDS = -562.38384151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26710977 eV energy without entropy = -90.29326228 energy(sigma->0) = -90.27582728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.4179162E-02 (-0.1601707E-03) number of electron 49.9999949 magnetization augmentation part 2.0583047 magnetization Broyden mixing: rms(total) = 0.95180E-02 rms(broyden)= 0.95150E-02 rms(prec ) = 0.17105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6478 3.5444 2.3337 2.3337 1.1474 1.1474 0.9621 0.8568 0.8568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2912.73390664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50116260 PAW double counting = 5758.04444521 -5696.63825294 entropy T*S EENTRO = 0.02578293 eigenvalues EBANDS = -561.08874439 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27128894 eV energy without entropy = -90.29707186 energy(sigma->0) = -90.27988325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4160352E-02 (-0.1992340E-03) number of electron 49.9999949 magnetization augmentation part 2.0558578 magnetization Broyden mixing: rms(total) = 0.53254E-02 rms(broyden)= 0.53209E-02 rms(prec ) = 0.90378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6617 4.4482 2.5758 2.2198 1.1212 1.1212 0.8519 0.8519 0.8958 0.8692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2914.60379679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55534068 PAW double counting = 5774.25697464 -5712.85612971 entropy T*S EENTRO = 0.02592561 eigenvalues EBANDS = -559.27198801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27544929 eV energy without entropy = -90.30137489 energy(sigma->0) = -90.28409116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1253059E-02 (-0.2472513E-04) number of electron 49.9999949 magnetization augmentation part 2.0560658 magnetization Broyden mixing: rms(total) = 0.37625E-02 rms(broyden)= 0.37622E-02 rms(prec ) = 0.64913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6950 4.7982 2.4996 2.4996 1.1740 1.1740 1.1021 1.1021 0.9405 0.8297 0.8297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2914.54685501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53680605 PAW double counting = 5766.13925590 -5704.73551090 entropy T*S EENTRO = 0.02591432 eigenvalues EBANDS = -559.31453698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27670235 eV energy without entropy = -90.30261666 energy(sigma->0) = -90.28534045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 686 total energy-change (2. order) :-0.2399432E-02 (-0.6684533E-04) number of electron 49.9999949 magnetization augmentation part 2.0570324 magnetization Broyden mixing: rms(total) = 0.31399E-02 rms(broyden)= 0.31372E-02 rms(prec ) = 0.47019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7557 5.8066 2.7498 2.2606 1.7546 1.0930 1.0930 0.9361 0.9812 0.9812 0.8282 0.8282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2914.66778610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53165985 PAW double counting = 5764.48991590 -5703.08525164 entropy T*S EENTRO = 0.02590470 eigenvalues EBANDS = -559.19176878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27910178 eV energy without entropy = -90.30500648 energy(sigma->0) = -90.28773668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.6170299E-03 (-0.8320256E-05) number of electron 49.9999949 magnetization augmentation part 2.0568784 magnetization Broyden mixing: rms(total) = 0.23784E-02 rms(broyden)= 0.23782E-02 rms(prec ) = 0.34104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7898 6.1609 2.9666 2.2403 2.2403 1.1494 1.1494 0.9764 0.9277 0.8362 0.8362 0.9968 0.9968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2914.64679873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52681078 PAW double counting = 5763.10482194 -5701.70051009 entropy T*S EENTRO = 0.02588326 eigenvalues EBANDS = -559.20815026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27971881 eV energy without entropy = -90.30560207 energy(sigma->0) = -90.28834656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) :-0.6130307E-03 (-0.1475127E-04) number of electron 49.9999949 magnetization augmentation part 2.0567966 magnetization Broyden mixing: rms(total) = 0.82361E-03 rms(broyden)= 0.82124E-03 rms(prec ) = 0.13316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8846 6.9481 3.6134 2.5934 2.0285 1.4991 1.0151 1.0151 1.1258 1.1258 0.9311 0.9311 0.8365 0.8365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2914.65264816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52449865 PAW double counting = 5763.81931684 -5702.41458395 entropy T*S EENTRO = 0.02590214 eigenvalues EBANDS = -559.20104166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28033184 eV energy without entropy = -90.30623398 energy(sigma->0) = -90.28896589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.2706759E-03 (-0.3564347E-05) number of electron 49.9999949 magnetization augmentation part 2.0565686 magnetization Broyden mixing: rms(total) = 0.85787E-03 rms(broyden)= 0.85735E-03 rms(prec ) = 0.11469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9144 7.2541 4.0238 2.5292 2.4544 1.6667 1.0087 1.0087 1.1277 1.1277 0.8363 0.8363 1.0439 0.9419 0.9419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2914.68195846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52695501 PAW double counting = 5765.74215259 -5704.33795189 entropy T*S EENTRO = 0.02589539 eigenvalues EBANDS = -559.17391944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28060252 eV energy without entropy = -90.30649791 energy(sigma->0) = -90.28923431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.1222596E-03 (-0.1111114E-05) number of electron 49.9999949 magnetization augmentation part 2.0565486 magnetization Broyden mixing: rms(total) = 0.51446E-03 rms(broyden)= 0.51444E-03 rms(prec ) = 0.68664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9322 7.4304 4.3471 2.5429 2.5429 1.5876 1.5876 1.0508 1.0508 1.1502 1.1502 0.8370 0.8370 1.0430 0.9126 0.9126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2914.65162838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52531418 PAW double counting = 5764.98910452 -5703.58456782 entropy T*S EENTRO = 0.02589325 eigenvalues EBANDS = -559.20306481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28072477 eV energy without entropy = -90.30661802 energy(sigma->0) = -90.28935586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.4733510E-04 (-0.1819383E-05) number of electron 49.9999949 magnetization augmentation part 2.0566270 magnetization Broyden mixing: rms(total) = 0.42243E-03 rms(broyden)= 0.42169E-03 rms(prec ) = 0.55037E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9510 7.5102 4.6282 2.5908 2.5908 2.1447 1.0599 1.0599 1.4335 1.1701 1.1701 0.8366 0.8366 1.2369 1.1352 0.9067 0.9067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2914.64096125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52494315 PAW double counting = 5764.46382825 -5703.05914930 entropy T*S EENTRO = 0.02589256 eigenvalues EBANDS = -559.21354980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28077211 eV energy without entropy = -90.30666467 energy(sigma->0) = -90.28940296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.1573794E-04 (-0.2819570E-06) number of electron 49.9999949 magnetization augmentation part 2.0566165 magnetization Broyden mixing: rms(total) = 0.25821E-03 rms(broyden)= 0.25818E-03 rms(prec ) = 0.32700E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9363 7.7342 4.8826 2.9435 2.5586 2.1357 1.0776 1.0776 1.2898 1.2898 1.2289 1.1349 1.1349 0.8366 0.8366 0.9273 0.9273 0.9011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2914.65221463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52561911 PAW double counting = 5764.46446087 -5703.05998470 entropy T*S EENTRO = 0.02589394 eigenvalues EBANDS = -559.20278673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28078785 eV energy without entropy = -90.30668179 energy(sigma->0) = -90.28941916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2137152E-05 (-0.1531934E-06) number of electron 49.9999949 magnetization augmentation part 2.0566165 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.98307309 -Hartree energ DENC = -2914.65327673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52569886 PAW double counting = 5764.52516410 -5703.12070159 entropy T*S EENTRO = 0.02589446 eigenvalues EBANDS = -559.20179338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28078998 eV energy without entropy = -90.30668445 energy(sigma->0) = -90.28942147 -------------------------------------------------------------------------------------------------------- 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 -79.6743 2 -79.5592 3 -79.5445 4 -79.5731 5 -93.0467 6 -93.0585 7 -92.9051 8 -92.6409 9 -39.5885 10 -39.5742 11 -39.6223 12 -39.6018 13 -39.5207 14 -39.4000 15 -39.5591 16 -39.5421 17 -39.5783 18 -44.0386 E-fermi : -5.6860 XC(G=0): -2.6555 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1889 2.00000 2 -23.9458 2.00000 3 -23.5536 2.00000 4 -23.2639 2.00000 5 -14.0950 2.00000 6 -13.4064 2.00000 7 -12.5819 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-.147E+02 0.289E+02 0.853E+01 0.289E-03 -.132E-02 0.604E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66113 2.52603 4.88397 -0.031080 -0.071478 -0.033158 5.42696 4.99016 4.15043 0.043425 0.093136 -0.046127 2.94732 3.50370 6.76516 -0.003505 0.148755 0.079348 2.87279 5.89801 5.66138 0.024759 -0.016414 -0.053756 3.26360 2.29758 5.70531 -0.129116 -0.007228 0.060006 5.92358 3.45985 4.42990 0.020457 0.149995 0.002739 2.54777 5.07495 7.04948 0.063457 -0.200335 0.066253 5.61264 6.61964 3.98827 -0.021229 -0.003619 -0.000829 3.39561 1.05512 6.51086 0.019950 -0.041014 -0.038550 2.15151 2.19235 4.71548 0.038884 -0.003732 0.001286 6.47969 2.90622 3.16645 0.007318 -0.062418 0.019601 6.92333 3.44902 5.53725 0.040358 0.021063 -0.035495 1.11572 5.17240 7.42154 -0.158568 0.004516 -0.006843 3.40720 5.55600 8.16107 0.047342 -0.012344 0.018297 4.31806 7.32876 4.19667 0.101261 -0.027429 -0.091601 6.08953 6.91430 2.60120 0.065094 -0.009178 0.062084 6.59812 7.11602 5.00004 0.001283 -0.012451 -0.074663 2.36630 6.66506 5.36613 -0.130089 0.050174 0.071410 ----------------------------------------------------------------------------------- total drift: 0.013371 -0.001178 0.009153 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2807899849 eV energy without entropy= -90.3066844486 energy(sigma->0) = -90.28942147 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.983 0.005 4.221 2 1.231 2.981 0.004 4.217 3 1.234 2.979 0.005 4.218 4 1.242 2.962 0.010 4.213 5 0.670 0.957 0.313 1.940 6 0.669 0.960 0.315 1.944 7 0.673 0.964 0.304 1.941 8 0.685 0.973 0.203 1.861 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.154 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.77 1.16 26.09 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 162.410 User time (sec): 161.258 System time (sec): 1.152 Elapsed time (sec): 162.651 Maximum memory used (kb): 888284. Average memory used (kb): N/A Minor page faults: 152143 Major page faults: 0 Voluntary context switches: 3790