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 03:03:39 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 0.471 0.224 0.492- 5 1.64 6 1.65 2 0.577 0.460 0.406- 6 1.64 8 1.65 3 0.322 0.349 0.680- 7 1.64 5 1.65 4 0.376 0.577 0.543- 8 1.63 7 1.64 5 0.331 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.608 0.304 0.447- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.302 0.512 0.674- 14 1.48 13 1.49 3 1.64 4 1.64 8 0.510 0.603 0.453- 16 1.48 17 1.49 4 1.63 2 1.65 9 0.328 0.096 0.657- 5 1.48 10 0.217 0.225 0.481- 5 1.49 11 0.662 0.233 0.329- 6 1.48 12 0.704 0.304 0.561- 6 1.49 13 0.157 0.545 0.661- 7 1.49 14 0.361 0.568 0.798- 7 1.48 15 0.328 0.876 0.443- 18 0.75 16 0.467 0.675 0.332- 8 1.48 17 0.608 0.680 0.534- 8 1.49 18 0.282 0.820 0.463- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470871170 0.224015940 0.492003830 0.577361690 0.459883190 0.405980430 0.322153980 0.349435420 0.679673030 0.376278200 0.577019150 0.543175480 0.330674540 0.220556690 0.576928520 0.607738560 0.304019260 0.447268160 0.301512830 0.512241220 0.674497040 0.509889200 0.602538180 0.452887290 0.327847350 0.096051550 0.657431480 0.216606310 0.225228490 0.481053180 0.662217370 0.233027420 0.329104410 0.703640750 0.304059870 0.560846310 0.157183390 0.544998830 0.661068760 0.361105230 0.568262240 0.798413130 0.328051320 0.875627480 0.442649810 0.467101790 0.675200540 0.331541500 0.608004720 0.680389090 0.533655740 0.281847800 0.819963400 0.462879780 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) 0.47087117 0.22401594 0.49200383 0.57736169 0.45988319 0.40598043 0.32215398 0.34943542 0.67967303 0.37627820 0.57701915 0.54317548 0.33067454 0.22055669 0.57692852 0.60773856 0.30401926 0.44726816 0.30151283 0.51224122 0.67449704 0.50988920 0.60253818 0.45288729 0.32784735 0.09605155 0.65743148 0.21660631 0.22522849 0.48105318 0.66221737 0.23302742 0.32910441 0.70364075 0.30405987 0.56084631 0.15718339 0.54499883 0.66106876 0.36110523 0.56826224 0.79841313 0.32805132 0.87562748 0.44264981 0.46710179 0.67520054 0.33154150 0.60800472 0.68038909 0.53365574 0.28184780 0.81996340 0.46287978 position of ions in cartesian coordinates (Angst): 4.70871170 2.24015940 4.92003830 5.77361690 4.59883190 4.05980430 3.22153980 3.49435420 6.79673030 3.76278200 5.77019150 5.43175480 3.30674540 2.20556690 5.76928520 6.07738560 3.04019260 4.47268160 3.01512830 5.12241220 6.74497040 5.09889200 6.02538180 4.52887290 3.27847350 0.96051550 6.57431480 2.16606310 2.25228490 4.81053180 6.62217370 2.33027420 3.29104410 7.03640750 3.04059870 5.60846310 1.57183390 5.44998830 6.61068760 3.61105230 5.68262240 7.98413130 3.28051320 8.75627480 4.42649810 4.67101790 6.75200540 3.31541500 6.08004720 6.80389090 5.33655740 2.81847800 8.19963400 4.62879780 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 : 624 total energy-change (2. order) : 0.3750852E+03 (-0.1428366E+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 = 1080.78831170 -Hartree energ DENC = -2871.41787828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13608888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00621364 eigenvalues EBANDS = -267.15232403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.08522989 eV energy without entropy = 375.07901625 energy(sigma->0) = 375.08315868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3716020E+03 (-0.3592684E+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 = 1080.78831170 -Hartree energ DENC = -2871.41787828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13608888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00153642 eigenvalues EBANDS = -638.74965462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.48322209 eV energy without entropy = 3.48168567 energy(sigma->0) = 3.48270995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1002168E+03 (-0.9989538E+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 = 1080.78831170 -Hartree energ DENC = -2871.41787828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13608888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01461675 eigenvalues EBANDS = -738.97950156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.73354453 eV energy without entropy = -96.74816128 energy(sigma->0) = -96.73841678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4497417E+01 (-0.4486301E+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 = 1080.78831170 -Hartree energ DENC = -2871.41787828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13608888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01881565 eigenvalues EBANDS = -743.48111766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23096172 eV energy without entropy = -101.24977737 energy(sigma->0) = -101.23723360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8827525E-01 (-0.8824270E-01) number of electron 50.0000031 magnetization augmentation part 2.7005388 magnetization Broyden mixing: rms(total) = 0.22749E+01 rms(broyden)= 0.22740E+01 rms(prec ) = 0.27775E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -2871.41787828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13608888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01841833 eigenvalues EBANDS = -743.56899558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31923697 eV energy without entropy = -101.33765530 energy(sigma->0) = -101.32537641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) : 0.8671747E+01 (-0.3083173E+01) number of electron 50.0000026 magnetization augmentation part 2.1326576 magnetization Broyden mixing: rms(total) = 0.11908E+01 rms(broyden)= 0.11905E+01 rms(prec ) = 0.13235E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 1.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -2973.35508026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.97159642 PAW double counting = 3164.04409563 -3102.43944916 entropy T*S EENTRO = 0.01912067 eigenvalues EBANDS = -638.31123617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.64748999 eV energy without entropy = -92.66661065 energy(sigma->0) = -92.65386354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8737961E+00 (-0.1721068E+00) number of electron 50.0000026 magnetization augmentation part 2.0462393 magnetization Broyden mixing: rms(total) = 0.48031E+00 rms(broyden)= 0.48024E+00 rms(prec ) = 0.58411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 1.1157 1.4462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3000.01110406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.16672426 PAW double counting = 4892.87189404 -4831.39736790 entropy T*S EENTRO = 0.01636168 eigenvalues EBANDS = -612.84366481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.77369389 eV energy without entropy = -91.79005557 energy(sigma->0) = -91.77914778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3786469E+00 (-0.5545182E-01) number of electron 50.0000027 magnetization augmentation part 2.0654608 magnetization Broyden mixing: rms(total) = 0.16123E+00 rms(broyden)= 0.16122E+00 rms(prec ) = 0.22003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.1923 1.1122 1.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3015.66017324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47409675 PAW double counting = 5671.89344716 -5610.43149330 entropy T*S EENTRO = 0.01450151 eigenvalues EBANDS = -598.10888874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39504696 eV energy without entropy = -91.40954847 energy(sigma->0) = -91.39988079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8016943E-01 (-0.1319372E-01) number of electron 50.0000027 magnetization augmentation part 2.0678766 magnetization Broyden mixing: rms(total) = 0.42270E-01 rms(broyden)= 0.42248E-01 rms(prec ) = 0.85118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5873 2.4456 1.1001 1.1001 1.7034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3031.29132710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46918397 PAW double counting = 5973.77111322 -5912.36238400 entropy T*S EENTRO = 0.01432488 eigenvalues EBANDS = -583.33925140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31487752 eV energy without entropy = -91.32920241 energy(sigma->0) = -91.31965248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8177211E-02 (-0.4611539E-02) number of electron 50.0000027 magnetization augmentation part 2.0570172 magnetization Broyden mixing: rms(total) = 0.30475E-01 rms(broyden)= 0.30463E-01 rms(prec ) = 0.52971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6475 2.4812 2.4812 0.9501 1.1625 1.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3041.31718326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86533710 PAW double counting = 5989.28032859 -5927.88787853 entropy T*S EENTRO = 0.01469731 eigenvalues EBANDS = -573.68546441 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30670031 eV energy without entropy = -91.32139762 energy(sigma->0) = -91.31159941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4490811E-02 (-0.1261308E-02) number of electron 50.0000027 magnetization augmentation part 2.0640161 magnetization Broyden mixing: rms(total) = 0.13623E-01 rms(broyden)= 0.13616E-01 rms(prec ) = 0.29300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6560 2.8027 1.9195 1.9195 0.9555 1.1696 1.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3042.41281683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76962916 PAW double counting = 5908.46981029 -5847.03059715 entropy T*S EENTRO = 0.01463283 eigenvalues EBANDS = -572.54531231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31119112 eV energy without entropy = -91.32582395 energy(sigma->0) = -91.31606873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3064108E-02 (-0.2982648E-03) number of electron 50.0000027 magnetization augmentation part 2.0646819 magnetization Broyden mixing: rms(total) = 0.11017E-01 rms(broyden)= 0.11015E-01 rms(prec ) = 0.19320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7511 3.4720 2.5468 1.9714 0.9909 0.9909 1.1429 1.1429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3045.37258994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86873267 PAW double counting = 5926.09401878 -5864.65181512 entropy T*S EENTRO = 0.01455612 eigenvalues EBANDS = -569.69062064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31425523 eV energy without entropy = -91.32881135 energy(sigma->0) = -91.31910727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3405005E-02 (-0.1104716E-03) number of electron 50.0000027 magnetization augmentation part 2.0629601 magnetization Broyden mixing: rms(total) = 0.48218E-02 rms(broyden)= 0.48201E-02 rms(prec ) = 0.94385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8319 4.2157 2.5252 2.1572 0.9434 1.3409 1.1025 1.1852 1.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3046.85668129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87733721 PAW double counting = 5923.18889517 -5861.74632904 entropy T*S EENTRO = 0.01461290 eigenvalues EBANDS = -568.21895808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31766023 eV energy without entropy = -91.33227314 energy(sigma->0) = -91.32253120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3300216E-02 (-0.8855913E-04) number of electron 50.0000027 magnetization augmentation part 2.0616722 magnetization Broyden mixing: rms(total) = 0.41076E-02 rms(broyden)= 0.41045E-02 rms(prec ) = 0.63756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8816 5.2948 2.6303 2.3451 1.4355 0.9087 1.0977 1.0977 1.0623 1.0623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3047.65439958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89190623 PAW double counting = 5932.02543955 -5870.58562256 entropy T*S EENTRO = 0.01469251 eigenvalues EBANDS = -567.43643949 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32096045 eV energy without entropy = -91.33565297 energy(sigma->0) = -91.32585796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1420887E-02 (-0.1823401E-04) number of electron 50.0000027 magnetization augmentation part 2.0611672 magnetization Broyden mixing: rms(total) = 0.40953E-02 rms(broyden)= 0.40947E-02 rms(prec ) = 0.55817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9564 6.1022 2.8205 2.3361 1.8990 1.1704 1.1704 0.9389 0.9389 1.0937 1.0937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3047.86248119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89735083 PAW double counting = 5934.55395840 -5873.11552432 entropy T*S EENTRO = 0.01465480 eigenvalues EBANDS = -567.23380274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32238134 eV energy without entropy = -91.33703613 energy(sigma->0) = -91.32726627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.1348149E-02 (-0.4049144E-04) number of electron 50.0000027 magnetization augmentation part 2.0626408 magnetization Broyden mixing: rms(total) = 0.18336E-02 rms(broyden)= 0.18306E-02 rms(prec ) = 0.26719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9915 6.8075 3.1349 2.5414 1.9762 1.1577 1.1577 1.2351 0.9497 0.9497 0.9981 0.9981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3047.67512428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88046145 PAW double counting = 5926.60173188 -5865.15989120 entropy T*S EENTRO = 0.01461964 eigenvalues EBANDS = -567.40898987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32372949 eV energy without entropy = -91.33834913 energy(sigma->0) = -91.32860270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4371177E-03 (-0.5958380E-05) number of electron 50.0000027 magnetization augmentation part 2.0627452 magnetization Broyden mixing: rms(total) = 0.14571E-02 rms(broyden)= 0.14568E-02 rms(prec ) = 0.18739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0070 6.9389 3.3773 2.6143 2.2981 1.6777 1.0572 1.0572 1.1118 1.1118 0.9147 0.9627 0.9627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3047.68786236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88050979 PAW double counting = 5926.87167438 -5865.43021608 entropy T*S EENTRO = 0.01464387 eigenvalues EBANDS = -567.39637909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32416660 eV energy without entropy = -91.33881047 energy(sigma->0) = -91.32904789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2838799E-03 (-0.5252958E-05) number of electron 50.0000027 magnetization augmentation part 2.0625218 magnetization Broyden mixing: rms(total) = 0.95634E-03 rms(broyden)= 0.95580E-03 rms(prec ) = 0.11702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0412 7.3486 4.1414 2.6069 2.4230 1.7935 1.1537 1.1537 1.0602 1.0602 0.9215 0.9215 0.9754 0.9754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3047.66584772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87943407 PAW double counting = 5926.97591293 -5865.53470611 entropy T*S EENTRO = 0.01465396 eigenvalues EBANDS = -567.41736051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32445048 eV energy without entropy = -91.33910444 energy(sigma->0) = -91.32933514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5607285E-04 (-0.6163534E-06) number of electron 50.0000027 magnetization augmentation part 2.0623786 magnetization Broyden mixing: rms(total) = 0.45150E-03 rms(broyden)= 0.45138E-03 rms(prec ) = 0.58795E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0466 7.6765 4.3506 2.7355 2.3921 1.8534 1.0559 1.0559 1.1973 1.1973 1.1122 1.1122 0.9568 0.9784 0.9784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3047.67623718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88036457 PAW double counting = 5927.88036954 -5866.43958588 entropy T*S EENTRO = 0.01464857 eigenvalues EBANDS = -567.40752907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32450656 eV energy without entropy = -91.33915512 energy(sigma->0) = -91.32938941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.3892997E-04 (-0.8167256E-06) number of electron 50.0000027 magnetization augmentation part 2.0623332 magnetization Broyden mixing: rms(total) = 0.18638E-03 rms(broyden)= 0.18585E-03 rms(prec ) = 0.25955E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0458 7.8091 4.6038 2.6787 2.5915 1.8087 1.8087 1.0445 1.0445 1.1798 1.1798 1.0885 1.0885 0.9430 0.9430 0.8758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3047.67932644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88076105 PAW double counting = 5928.18697014 -5866.74628052 entropy T*S EENTRO = 0.01464211 eigenvalues EBANDS = -567.40477472 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32454549 eV energy without entropy = -91.33918759 energy(sigma->0) = -91.32942619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1683998E-04 (-0.2558129E-06) number of electron 50.0000027 magnetization augmentation part 2.0623506 magnetization Broyden mixing: rms(total) = 0.18147E-03 rms(broyden)= 0.18143E-03 rms(prec ) = 0.23028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0456 7.9548 4.8269 2.8268 2.6511 2.2002 1.8502 1.0661 1.0661 1.1793 1.1793 0.9346 0.9346 1.0043 1.0043 1.0256 1.0256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3047.67147586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88034094 PAW double counting = 5928.23289742 -5866.79217373 entropy T*S EENTRO = 0.01464299 eigenvalues EBANDS = -567.41225700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32456233 eV energy without entropy = -91.33920532 energy(sigma->0) = -91.32944332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.3735998E-05 (-0.5879300E-07) number of electron 50.0000027 magnetization augmentation part 2.0623506 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.78831170 -Hartree energ DENC = -3047.67404220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88051054 PAW double counting = 5928.35531633 -5866.91462657 entropy T*S EENTRO = 0.01464435 eigenvalues EBANDS = -567.40983140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32456606 eV energy without entropy = -91.33921041 energy(sigma->0) = -91.32944751 -------------------------------------------------------------------------------------------------------- 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 -79.7002 2 -79.7216 3 -79.7487 4 -79.7685 5 -93.1523 6 -93.1367 7 -93.1683 8 -93.1247 9 -39.7077 10 -39.6594 11 -39.6888 12 -39.6364 13 -39.7063 14 -39.7213 15 -40.3982 16 -39.6725 17 -39.6613 18 -40.4149 E-fermi : -5.7213 XC(G=0): -2.5942 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3488 2.00000 2 -23.8296 2.00000 3 -23.8051 2.00000 4 -23.2687 2.00000 5 -14.3066 2.00000 6 -13.1517 2.00000 7 -12.9985 2.00000 8 -11.0922 2.00000 9 -10.2868 2.00000 10 -9.6705 2.00000 11 -9.4854 2.00000 12 -9.2130 2.00000 13 -9.1609 2.00000 14 -8.9627 2.00000 15 -8.7867 2.00000 16 -8.5337 2.00000 17 -8.1186 2.00000 18 -7.6826 2.00000 19 -7.6571 2.00000 20 -7.2017 2.00000 21 -6.9769 2.00000 22 -6.8830 2.00000 23 -6.2084 2.00307 24 -6.1764 2.00595 25 -5.8847 1.98854 26 0.1767 0.00000 27 0.3898 0.00000 28 0.4962 0.00000 29 0.5703 0.00000 30 0.7756 0.00000 31 1.2996 0.00000 32 1.4001 0.00000 33 1.5073 0.00000 34 1.5944 0.00000 35 1.7237 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3493 2.00000 2 -23.8301 2.00000 3 -23.8056 2.00000 4 -23.2692 2.00000 5 -14.3068 2.00000 6 -13.1522 2.00000 7 -12.9987 2.00000 8 -11.0927 2.00000 9 -10.2852 2.00000 10 -9.6728 2.00000 11 -9.4852 2.00000 12 -9.2134 2.00000 13 -9.1623 2.00000 14 -8.9632 2.00000 15 -8.7869 2.00000 16 -8.5341 2.00000 17 -8.1194 2.00000 18 -7.6840 2.00000 19 -7.6574 2.00000 20 -7.2027 2.00000 21 -6.9776 2.00000 22 -6.8839 2.00000 23 -6.2070 2.00317 24 -6.1759 2.00601 25 -5.8911 2.00312 26 0.2878 0.00000 27 0.3625 0.00000 28 0.5552 0.00000 29 0.6661 0.00000 30 0.7499 0.00000 31 0.9896 0.00000 32 1.3551 0.00000 33 1.5686 0.00000 34 1.6391 0.00000 35 1.7048 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.329E+02 0.182E+03 0.640E+02 0.341E+02 -.197E+03 -.723E+02 -.112E+01 0.150E+02 0.813E+01 0.580E-04 0.190E-04 0.150E-03 -.141E+03 -.483E+02 0.157E+03 0.148E+03 0.512E+02 -.174E+03 -.706E+01 -.282E+01 0.174E+02 0.178E-03 0.189E-03 -.350E-03 0.816E+02 0.656E+02 -.196E+03 -.789E+02 -.727E+02 0.216E+03 -.264E+01 0.700E+01 -.208E+02 -.793E-04 -.149E-04 0.478E-03 0.895E+02 -.148E+03 0.136E+02 -.102E+03 0.156E+03 -.213E+02 0.121E+02 -.793E+01 0.791E+01 0.899E-04 0.166E-03 0.116E-03 0.117E+03 0.140E+03 -.914E+01 -.120E+03 -.142E+03 0.867E+01 0.248E+01 0.236E+01 0.465E+00 -.392E-03 0.158E-03 0.492E-03 -.164E+03 0.835E+02 0.377E+02 0.167E+03 -.849E+02 -.374E+02 -.366E+01 0.119E+01 -.180E+00 0.304E-03 0.477E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3245660632 eV energy without entropy= -91.3392104135 energy(sigma->0) = -91.32944751 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.005 4.216 2 1.236 2.974 0.005 4.215 3 1.239 2.968 0.005 4.212 4 1.235 2.982 0.005 4.221 5 0.673 0.957 0.305 1.934 6 0.671 0.956 0.307 1.934 7 0.674 0.959 0.307 1.940 8 0.673 0.961 0.310 1.945 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 157.797 User time (sec): 157.017 System time (sec): 0.780 Elapsed time (sec): 157.994 Maximum memory used (kb): 889796. Average memory used (kb): N/A Minor page faults: 107313 Major page faults: 0 Voluntary context switches: 2930