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 01:53:26 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 0.240 0.486- 5 1.64 6 1.65 2 0.526 0.483 0.385- 6 1.63 8 1.65 3 0.322 0.362 0.680- 7 1.64 5 1.64 4 0.321 0.610 0.590- 18 0.97 7 1.66 5 0.329 0.236 0.576- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.587 0.339 0.434- 11 1.49 12 1.50 2 1.63 1 1.65 7 0.269 0.513 0.715- 14 1.48 13 1.48 3 1.64 4 1.66 8 0.539 0.647 0.379- 15 1.48 17 1.49 16 1.50 2 1.65 9 0.331 0.110 0.655- 5 1.49 10 0.211 0.239 0.484- 5 1.49 11 0.650 0.271 0.319- 6 1.49 12 0.684 0.360 0.546- 6 1.50 13 0.121 0.515 0.723- 7 1.48 14 0.332 0.554 0.843- 7 1.48 15 0.407 0.710 0.353- 8 1.48 16 0.630 0.682 0.266- 8 1.50 17 0.594 0.700 0.507- 8 1.49 18 0.292 0.702 0.589- 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) 0.466242810 0.239838930 0.486197210 0.526165430 0.482619420 0.384562390 0.322289400 0.362055540 0.679839080 0.320902290 0.609534180 0.590056160 0.328514510 0.235723330 0.575811030 0.586723130 0.339189990 0.434183370 0.269476060 0.512878210 0.715181470 0.538530260 0.647283060 0.379237850 0.330713940 0.109591300 0.655270940 0.210765490 0.239315410 0.484235150 0.649999060 0.270639170 0.318571560 0.683604620 0.360170490 0.546171190 0.121211070 0.515360520 0.723092060 0.331971630 0.554128960 0.843246490 0.406796650 0.710207900 0.353063270 0.630328110 0.682014270 0.266348880 0.593877890 0.700362780 0.507129060 0.291973780 0.701604520 0.588860760 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) 0.46624281 0.23983893 0.48619721 0.52616543 0.48261942 0.38456239 0.32228940 0.36205554 0.67983908 0.32090229 0.60953418 0.59005616 0.32851451 0.23572333 0.57581103 0.58672313 0.33918999 0.43418337 0.26947606 0.51287821 0.71518147 0.53853026 0.64728306 0.37923785 0.33071394 0.10959130 0.65527094 0.21076549 0.23931541 0.48423515 0.64999906 0.27063917 0.31857156 0.68360462 0.36017049 0.54617119 0.12121107 0.51536052 0.72309206 0.33197163 0.55412896 0.84324649 0.40679665 0.71020790 0.35306327 0.63032811 0.68201427 0.26634888 0.59387789 0.70036278 0.50712906 0.29197378 0.70160452 0.58886076 position of ions in cartesian coordinates (Angst): 4.66242810 2.39838930 4.86197210 5.26165430 4.82619420 3.84562390 3.22289400 3.62055540 6.79839080 3.20902290 6.09534180 5.90056160 3.28514510 2.35723330 5.75811030 5.86723130 3.39189990 4.34183370 2.69476060 5.12878210 7.15181470 5.38530260 6.47283060 3.79237850 3.30713940 1.09591300 6.55270940 2.10765490 2.39315410 4.84235150 6.49999060 2.70639170 3.18571560 6.83604620 3.60170490 5.46171190 1.21211070 5.15360520 7.23092060 3.31971630 5.54128960 8.43246490 4.06796650 7.10207900 3.53063270 6.30328110 6.82014270 2.66348880 5.93877890 7.00362780 5.07129060 2.91973780 7.01604520 5.88860760 -------------------------------------------------------------------------------------------------------- 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 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3667347E+03 (-0.1432043E+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 = 954.91661627 -Hartree energ DENC = -2748.82537972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94422118 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00216869 eigenvalues EBANDS = -272.02774958 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.73469483 eV energy without entropy = 366.73252613 energy(sigma->0) = 366.73397193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3644965E+03 (-0.3532103E+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 = 954.91661627 -Hartree energ DENC = -2748.82537972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94422118 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144954 eigenvalues EBANDS = -636.52348323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.23824203 eV energy without entropy = 2.23679249 energy(sigma->0) = 2.23775885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9793627E+02 (-0.9762777E+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 = 954.91661627 -Hartree energ DENC = -2748.82537972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94422118 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02431184 eigenvalues EBANDS = -734.48261385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.69802630 eV energy without entropy = -95.72233814 energy(sigma->0) = -95.70613025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4494102E+01 (-0.4484511E+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 = 954.91661627 -Hartree energ DENC = -2748.82537972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94422118 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02847650 eigenvalues EBANDS = -738.98088018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19212796 eV energy without entropy = -100.22060446 energy(sigma->0) = -100.20162013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8986736E-01 (-0.8983198E-01) number of electron 50.0000110 magnetization augmentation part 2.6722290 magnetization Broyden mixing: rms(total) = 0.22224E+01 rms(broyden)= 0.22213E+01 rms(prec ) = 0.27337E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2748.82537972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94422118 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02800303 eigenvalues EBANDS = -739.07027406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28199532 eV energy without entropy = -100.30999835 energy(sigma->0) = -100.29132966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8597920E+01 (-0.3067409E+01) number of electron 50.0000094 magnetization augmentation part 2.1119232 magnetization Broyden mixing: rms(total) = 0.11624E+01 rms(broyden)= 0.11620E+01 rms(prec ) = 0.12992E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1750 1.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2852.08354536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65485289 PAW double counting = 3104.18434912 -3042.59761576 entropy T*S EENTRO = 0.02598986 eigenvalues EBANDS = -632.41987379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68407558 eV energy without entropy = -91.71006544 energy(sigma->0) = -91.69273887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8445250E+00 (-0.1825459E+00) number of electron 50.0000094 magnetization augmentation part 2.0254989 magnetization Broyden mixing: rms(total) = 0.48265E+00 rms(broyden)= 0.48259E+00 rms(prec ) = 0.59241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 1.1383 1.4023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2879.10935877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.76788100 PAW double counting = 4724.97579312 -4663.50609130 entropy T*S EENTRO = 0.02620923 eigenvalues EBANDS = -606.54575134 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83955059 eV energy without entropy = -90.86575982 energy(sigma->0) = -90.84828700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4033633E+00 (-0.5649587E-01) number of electron 50.0000093 magnetization augmentation part 2.0481550 magnetization Broyden mixing: rms(total) = 0.16645E+00 rms(broyden)= 0.16643E+00 rms(prec ) = 0.23290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 2.1812 1.0994 1.0994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2894.77986639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.02631365 PAW double counting = 5445.52115977 -5384.05813479 entropy T*S EENTRO = 0.02605031 eigenvalues EBANDS = -591.72347728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43618726 eV energy without entropy = -90.46223757 energy(sigma->0) = -90.44487070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.9520935E-01 (-0.1298538E-01) number of electron 50.0000093 magnetization augmentation part 2.0519725 magnetization Broyden mixing: rms(total) = 0.45492E-01 rms(broyden)= 0.45466E-01 rms(prec ) = 0.93726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 2.3019 1.0441 1.1639 1.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2910.69734220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02341075 PAW double counting = 5741.67079832 -5680.26129217 entropy T*S EENTRO = 0.02462616 eigenvalues EBANDS = -576.65294624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34097791 eV energy without entropy = -90.36560407 energy(sigma->0) = -90.34918663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8442133E-02 (-0.3952257E-02) number of electron 50.0000094 magnetization augmentation part 2.0434121 magnetization Broyden mixing: rms(total) = 0.33602E-01 rms(broyden)= 0.33586E-01 rms(prec ) = 0.64882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4177 2.1474 1.8562 0.8928 1.0961 1.0961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2917.70906652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32310776 PAW double counting = 5772.62834827 -5711.23200519 entropy T*S EENTRO = 0.02491333 eigenvalues EBANDS = -569.91960089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33253578 eV energy without entropy = -90.35744911 energy(sigma->0) = -90.34084022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.2671574E-02 (-0.7673092E-03) number of electron 50.0000093 magnetization augmentation part 2.0453089 magnetization Broyden mixing: rms(total) = 0.14017E-01 rms(broyden)= 0.14006E-01 rms(prec ) = 0.39718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4923 2.5848 2.3490 0.9262 0.9262 1.0838 1.0838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2920.51625371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35099134 PAW double counting = 5735.75940244 -5674.33373726 entropy T*S EENTRO = 0.02598545 eigenvalues EBANDS = -567.17336307 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33520735 eV energy without entropy = -90.36119280 energy(sigma->0) = -90.34386917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2077508E-02 (-0.3763185E-03) number of electron 50.0000093 magnetization augmentation part 2.0454071 magnetization Broyden mixing: rms(total) = 0.11675E-01 rms(broyden)= 0.11673E-01 rms(prec ) = 0.25579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5794 2.9647 2.6376 1.1976 1.1976 1.0145 1.0218 1.0218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2924.03900303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45149765 PAW double counting = 5730.09349672 -5668.65599797 entropy T*S EENTRO = 0.02577011 eigenvalues EBANDS = -563.76481580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33728486 eV energy without entropy = -90.36305497 energy(sigma->0) = -90.34587490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.4917254E-02 (-0.3466340E-03) number of electron 50.0000094 magnetization augmentation part 2.0456247 magnetization Broyden mixing: rms(total) = 0.86912E-02 rms(broyden)= 0.86834E-02 rms(prec ) = 0.15043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6655 3.4897 2.5162 2.2616 1.1132 1.1132 0.9177 0.9561 0.9561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2926.06890771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46318259 PAW double counting = 5712.92014131 -5651.47189084 entropy T*S EENTRO = 0.02539130 eigenvalues EBANDS = -561.76188624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34220212 eV energy without entropy = -90.36759341 energy(sigma->0) = -90.35066588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.4155469E-02 (-0.8922986E-04) number of electron 50.0000093 magnetization augmentation part 2.0441810 magnetization Broyden mixing: rms(total) = 0.48700E-02 rms(broyden)= 0.48687E-02 rms(prec ) = 0.81159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7663 4.6188 2.6159 2.2772 1.1410 1.1410 1.1626 0.9379 1.0011 1.0011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2927.16183477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49310930 PAW double counting = 5723.18542445 -5661.73984635 entropy T*S EENTRO = 0.02555344 eigenvalues EBANDS = -560.70053113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34635758 eV energy without entropy = -90.37191103 energy(sigma->0) = -90.35487540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1982277E-02 (-0.5430148E-04) number of electron 50.0000093 magnetization augmentation part 2.0445860 magnetization Broyden mixing: rms(total) = 0.27177E-02 rms(broyden)= 0.27137E-02 rms(prec ) = 0.49830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8033 5.3967 2.6433 2.3094 1.2195 1.2195 0.9477 1.1298 1.1298 1.0186 1.0186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2927.34342937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48432116 PAW double counting = 5716.22181977 -5654.77438061 entropy T*S EENTRO = 0.02564837 eigenvalues EBANDS = -560.51408664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34833986 eV energy without entropy = -90.37398823 energy(sigma->0) = -90.35688932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1452565E-02 (-0.1373491E-04) number of electron 50.0000093 magnetization augmentation part 2.0448086 magnetization Broyden mixing: rms(total) = 0.11335E-02 rms(broyden)= 0.11331E-02 rms(prec ) = 0.25965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9468 6.2724 3.1858 2.5515 1.9324 1.0120 1.0120 1.1885 1.1885 1.1221 1.0247 0.9246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2927.33743281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47674224 PAW double counting = 5716.57727317 -5655.12967876 entropy T*S EENTRO = 0.02559224 eigenvalues EBANDS = -560.51405596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34979243 eV energy without entropy = -90.37538466 energy(sigma->0) = -90.35832317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1034625E-02 (-0.1245407E-04) number of electron 50.0000093 magnetization augmentation part 2.0447129 magnetization Broyden mixing: rms(total) = 0.81623E-03 rms(broyden)= 0.81587E-03 rms(prec ) = 0.12991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0148 6.9955 3.4647 2.4458 2.4458 1.0231 1.0231 1.2661 1.2661 1.1609 1.1609 0.9791 0.9469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2927.39956542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47496598 PAW double counting = 5718.22597185 -5656.77873610 entropy T*S EENTRO = 0.02561712 eigenvalues EBANDS = -560.45084795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35082705 eV energy without entropy = -90.37644417 energy(sigma->0) = -90.35936609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2972081E-03 (-0.3520489E-05) number of electron 50.0000093 magnetization augmentation part 2.0447871 magnetization Broyden mixing: rms(total) = 0.48511E-03 rms(broyden)= 0.48485E-03 rms(prec ) = 0.68754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0386 7.3232 3.9009 2.5152 2.5152 1.0148 1.0148 1.4617 1.4617 1.2018 1.2018 0.9681 0.9681 0.9550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2927.35642288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47196841 PAW double counting = 5717.01924583 -5655.57140251 entropy T*S EENTRO = 0.02562220 eigenvalues EBANDS = -560.49190276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35112426 eV energy without entropy = -90.37674646 energy(sigma->0) = -90.35966499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8945449E-04 (-0.7779647E-06) number of electron 50.0000093 magnetization augmentation part 2.0447562 magnetization Broyden mixing: rms(total) = 0.42572E-03 rms(broyden)= 0.42567E-03 rms(prec ) = 0.56420E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0802 7.6382 4.3422 2.7234 2.2636 2.2636 1.2821 1.2821 1.0235 1.0235 1.1527 1.1527 1.0401 0.9678 0.9678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2927.35708325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47269825 PAW double counting = 5717.36902352 -5655.92124866 entropy T*S EENTRO = 0.02562219 eigenvalues EBANDS = -560.49199323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35121371 eV energy without entropy = -90.37683590 energy(sigma->0) = -90.35975444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.4292169E-04 (-0.5808417E-06) number of electron 50.0000093 magnetization augmentation part 2.0447218 magnetization Broyden mixing: rms(total) = 0.17306E-03 rms(broyden)= 0.17294E-03 rms(prec ) = 0.23723E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0409 7.7396 4.5896 2.7743 2.5021 2.1133 1.3455 1.3455 1.0180 1.0180 1.1444 1.1444 1.0173 1.0173 0.9325 0.9112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2927.36254083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47351919 PAW double counting = 5717.74645516 -5656.29884694 entropy T*S EENTRO = 0.02561790 eigenvalues EBANDS = -560.48722858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35125664 eV energy without entropy = -90.37687454 energy(sigma->0) = -90.35979594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.9977055E-05 (-0.2393841E-06) number of electron 50.0000093 magnetization augmentation part 2.0447218 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.91661627 -Hartree energ DENC = -2927.36043694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47336913 PAW double counting = 5717.64090680 -5656.19330805 entropy T*S EENTRO = 0.02561308 eigenvalues EBANDS = -560.48917810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35126661 eV energy without entropy = -90.37687969 energy(sigma->0) = -90.35980431 -------------------------------------------------------------------------------------------------------- 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 -79.6277 2 -79.5458 3 -79.7160 4 -79.6269 5 -93.1332 6 -93.0321 7 -93.0001 8 -92.5808 9 -39.6877 10 -39.6614 11 -39.5732 12 -39.5909 13 -39.5528 14 -39.5501 15 -39.5768 16 -39.4225 17 -39.5342 18 -44.0845 E-fermi : -5.7074 XC(G=0): -2.6425 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2666 2.00000 2 -23.9486 2.00000 3 -23.6340 2.00000 4 -23.2929 2.00000 5 -14.0438 2.00000 6 -13.3543 2.00000 7 -12.4681 2.00000 8 -11.4459 2.00000 9 -10.4433 2.00000 10 -9.9944 2.00000 11 -9.4002 2.00000 12 -9.3003 2.00000 13 -8.8838 2.00000 14 -8.7214 2.00000 15 -8.3260 2.00000 16 -8.1096 2.00000 17 -7.8278 2.00000 18 -7.3084 2.00000 19 -7.2428 2.00000 20 -7.0848 2.00000 21 -6.7490 2.00000 22 -6.2960 2.00026 23 -6.2563 2.00072 24 -5.9836 2.06488 25 -5.8488 1.92468 26 -0.0207 0.00000 27 0.2313 0.00000 28 0.4140 0.00000 29 0.6433 0.00000 30 0.8933 0.00000 31 1.2356 0.00000 32 1.3885 0.00000 33 1.4751 0.00000 34 1.6169 0.00000 35 1.7162 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2671 2.00000 2 -23.9492 2.00000 3 -23.6343 2.00000 4 -23.2935 2.00000 5 -14.0440 2.00000 6 -13.3546 2.00000 7 -12.4685 2.00000 8 -11.4464 2.00000 9 -10.4421 2.00000 10 -9.9954 2.00000 11 -9.4023 2.00000 12 -9.3004 2.00000 13 -8.8830 2.00000 14 -8.7217 2.00000 15 -8.3265 2.00000 16 -8.1102 2.00000 17 -7.8286 2.00000 18 -7.3092 2.00000 19 -7.2437 2.00000 20 -7.0872 2.00000 21 -6.7500 2.00000 22 -6.2960 2.00026 23 -6.2571 2.00071 24 -5.9796 2.06620 25 -5.8552 1.94540 26 0.1240 0.00000 27 0.2458 0.00000 28 0.4505 0.00000 29 0.6320 0.00000 30 0.7957 0.00000 31 0.9844 0.00000 32 1.3591 0.00000 33 1.3933 0.00000 34 1.6505 0.00000 35 1.7973 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2671 2.00000 2 -23.9491 2.00000 3 -23.6345 2.00000 4 -23.2934 2.00000 5 -14.0433 2.00000 6 -13.3544 2.00000 7 -12.4706 2.00000 8 -11.4469 2.00000 9 -10.4387 2.00000 10 -9.9951 2.00000 11 -9.4004 2.00000 12 -9.3077 2.00000 13 -8.8833 2.00000 14 -8.7205 2.00000 15 -8.3271 2.00000 16 -8.1115 2.00000 17 -7.8294 2.00000 18 -7.3027 2.00000 19 -7.2435 2.00000 20 -7.0873 2.00000 21 -6.7479 2.00000 22 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-0.012 -0.006 0.058 -0.087 0.397 0.016 -0.024 0.073 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -95.28242 1120.08751 -69.89054 -47.74608 -99.34795 -659.37183 Hartree 692.49091 1495.24996 739.61730 -29.31215 -60.63231 -473.78095 E(xc) -204.45469 -203.34005 -204.49493 -0.06643 -0.11264 -0.41247 Local -1189.81290 -3152.16317 -1265.88576 70.34822 156.15125 1119.57060 n-local 16.17393 16.44210 16.30938 -0.60748 0.04949 0.42063 augment 8.06777 5.60334 8.14518 0.47105 0.18363 0.49817 Kinetic 762.55585 707.74219 765.80159 6.78758 3.80127 12.81304 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7284947 -2.8450688 -2.8647357 -0.1252931 0.0927400 -0.2628140 in kB -4.3715323 -4.5583048 -4.5898146 -0.2007418 0.1485859 -0.4210746 external PRESSURE = -4.5065506 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.460E+02 0.187E+03 0.590E+02 0.496E+02 -.205E+03 -.665E+02 -.371E+01 0.184E+02 0.754E+01 0.537E-03 -.753E-03 -.318E-03 -.326E+02 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0.350E-04 0.166E-03 -.125E-04 ----------------------------------------------------------------------------------------------- 0.170E+02 -.353E+02 -.227E+02 0.000E+00 -.853E-13 0.790E-13 -.169E+02 0.353E+02 0.227E+02 0.120E-02 -.718E-03 -.143E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66243 2.39839 4.86197 -0.063710 0.064864 0.050833 5.26165 4.82619 3.84562 -0.003641 0.067578 -0.034170 3.22289 3.62056 6.79839 -0.004431 -0.034166 0.089837 3.20902 6.09534 5.90056 0.022300 -0.259354 0.150619 3.28515 2.35723 5.75811 0.066654 -0.092689 -0.097450 5.86723 3.39190 4.34183 -0.008588 -0.087927 0.005951 2.69476 5.12878 7.15181 0.065302 0.114561 -0.164508 5.38530 6.47283 3.79238 0.103930 -0.070595 -0.016130 3.30714 1.09591 6.55271 0.002631 0.059217 -0.014979 2.10765 2.39315 4.84235 0.021499 0.009515 0.010803 6.49999 2.70639 3.18572 0.036779 -0.003129 -0.005053 6.83605 3.60170 5.46171 -0.037215 0.025192 -0.047741 1.21211 5.15361 7.23092 -0.110196 -0.020420 0.047366 3.31972 5.54129 8.43246 0.009324 -0.016088 0.086291 4.06797 7.10208 3.53063 -0.089053 -0.027255 -0.078606 6.30328 6.82014 2.66349 0.020685 0.022030 0.041145 5.93878 7.00363 5.07129 0.061349 0.009145 -0.004911 2.91974 7.01605 5.88861 -0.093618 0.239519 -0.019296 ----------------------------------------------------------------------------------- total drift: 0.021787 -0.000163 -0.016024 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3512666136 eV energy without entropy= -90.3768796947 energy(sigma->0) = -90.35980431 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.971 0.005 4.213 2 1.233 2.976 0.005 4.214 3 1.234 2.982 0.005 4.221 4 1.245 2.951 0.010 4.206 5 0.671 0.956 0.308 1.934 6 0.670 0.958 0.309 1.937 7 0.674 0.963 0.300 1.938 8 0.686 0.974 0.203 1.863 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 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 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): 154.521 User time (sec): 153.637 System time (sec): 0.884 Elapsed time (sec): 154.724 Maximum memory used (kb): 887248. Average memory used (kb): N/A Minor page faults: 174668 Major page faults: 0 Voluntary context switches: 4507