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 00:04:07 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 0.472 0.213 0.495- 5 1.64 6 1.64 2 0.560 0.452 0.402- 6 1.64 8 1.64 3 0.329 0.355 0.675- 7 1.64 5 1.65 4 0.368 0.585 0.538- 7 1.64 8 1.65 5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.340 0.102 0.681- 5 1.48 10 0.218 0.209 0.496- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.306 0.557- 6 1.49 13 0.150 0.538 0.656- 7 1.49 14 0.351 0.576 0.794- 7 1.49 15 0.324 0.878 0.413- 18 0.75 16 0.476 0.679 0.330- 8 1.48 17 0.611 0.664 0.536- 8 1.49 18 0.307 0.852 0.482- 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) 0.472319630 0.213221860 0.494897110 0.559727210 0.451642520 0.401841910 0.328609350 0.355023200 0.675260940 0.368148230 0.584778880 0.538484490 0.336116810 0.216317160 0.586417970 0.603150040 0.299336530 0.444936990 0.296858050 0.516105620 0.669148930 0.507042480 0.599375430 0.450767010 0.339869740 0.102211920 0.681200940 0.218419400 0.209198140 0.495613380 0.658995160 0.232396580 0.324891950 0.701729950 0.305935970 0.556606790 0.150378260 0.538124290 0.655709800 0.351319700 0.576281870 0.793940670 0.323555970 0.878387090 0.413463280 0.475661250 0.678571180 0.329834980 0.611212240 0.663626400 0.535877130 0.306972680 0.851983300 0.482163690 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) 0.47231963 0.21322186 0.49489711 0.55972721 0.45164252 0.40184191 0.32860935 0.35502320 0.67526094 0.36814823 0.58477888 0.53848449 0.33611681 0.21631716 0.58641797 0.60315004 0.29933653 0.44493699 0.29685805 0.51610562 0.66914893 0.50704248 0.59937543 0.45076701 0.33986974 0.10221192 0.68120094 0.21841940 0.20919814 0.49561338 0.65899516 0.23239658 0.32489195 0.70172995 0.30593597 0.55660679 0.15037826 0.53812429 0.65570980 0.35131970 0.57628187 0.79394067 0.32355597 0.87838709 0.41346328 0.47566125 0.67857118 0.32983498 0.61121224 0.66362640 0.53587713 0.30697268 0.85198330 0.48216369 position of ions in cartesian coordinates (Angst): 4.72319630 2.13221860 4.94897110 5.59727210 4.51642520 4.01841910 3.28609350 3.55023200 6.75260940 3.68148230 5.84778880 5.38484490 3.36116810 2.16317160 5.86417970 6.03150040 2.99336530 4.44936990 2.96858050 5.16105620 6.69148930 5.07042480 5.99375430 4.50767010 3.39869740 1.02211920 6.81200940 2.18419400 2.09198140 4.95613380 6.58995160 2.32396580 3.24891950 7.01729950 3.05935970 5.56606790 1.50378260 5.38124290 6.55709800 3.51319700 5.76281870 7.93940670 3.23555970 8.78387090 4.13463280 4.75661250 6.78571180 3.29834980 6.11212240 6.63626400 5.35877130 3.06972680 8.51983300 4.82163690 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1344 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3748332E+03 (-0.1428154E+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 = 1080.65345753 -Hartree energ DENC = -2871.86256981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09820289 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01748750 eigenvalues EBANDS = -266.79818386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.83321224 eV energy without entropy = 374.81572474 energy(sigma->0) = 374.82738307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3722627E+03 (-0.3598919E+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 = 1080.65345753 -Hartree energ DENC = -2871.86256981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09820289 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00544574 eigenvalues EBANDS = -639.04887817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.57047616 eV energy without entropy = 2.56503042 energy(sigma->0) = 2.56866091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9926603E+02 (-0.9892724E+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 = 1080.65345753 -Hartree energ DENC = -2871.86256981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09820289 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01454832 eigenvalues EBANDS = -738.32401069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.69555378 eV energy without entropy = -96.71010210 energy(sigma->0) = -96.70040322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4541438E+01 (-0.4532121E+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 = 1080.65345753 -Hartree energ DENC = -2871.86256981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09820289 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01885252 eigenvalues EBANDS = -742.86975276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23699165 eV energy without entropy = -101.25584417 energy(sigma->0) = -101.24327583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8959816E-01 (-0.8956069E-01) number of electron 49.9999977 magnetization augmentation part 2.6990313 magnetization Broyden mixing: rms(total) = 0.22702E+01 rms(broyden)= 0.22693E+01 rms(prec ) = 0.27733E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -2871.86256981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09820289 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01851491 eigenvalues EBANDS = -742.95901332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32658981 eV energy without entropy = -101.34510473 energy(sigma->0) = -101.33276145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8659728E+01 (-0.3085482E+01) number of electron 49.9999980 magnetization augmentation part 2.1313193 magnetization Broyden mixing: rms(total) = 0.11909E+01 rms(broyden)= 0.11905E+01 rms(prec ) = 0.13232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1906 1.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -2973.88870589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92671826 PAW double counting = 3158.21660906 -3096.60858731 entropy T*S EENTRO = 0.01746088 eigenvalues EBANDS = -637.61896591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66686219 eV energy without entropy = -92.68432307 energy(sigma->0) = -92.67268248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8667276E+00 (-0.1724990E+00) number of electron 49.9999980 magnetization augmentation part 2.0446732 magnetization Broyden mixing: rms(total) = 0.47986E+00 rms(broyden)= 0.47980E+00 rms(prec ) = 0.58391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.1149 1.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3000.44874355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10991446 PAW double counting = 4879.75971248 -4818.27869927 entropy T*S EENTRO = 0.01560774 eigenvalues EBANDS = -612.24653522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80013462 eV energy without entropy = -91.81574236 energy(sigma->0) = -91.80533720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3771386E+00 (-0.5444464E-01) number of electron 49.9999980 magnetization augmentation part 2.0639578 magnetization Broyden mixing: rms(total) = 0.16301E+00 rms(broyden)= 0.16299E+00 rms(prec ) = 0.22254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1951 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3016.10184776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40856828 PAW double counting = 5650.57484832 -5589.10466761 entropy T*S EENTRO = 0.01441507 eigenvalues EBANDS = -597.50292108 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42299606 eV energy without entropy = -91.43741113 energy(sigma->0) = -91.42780108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8285411E-01 (-0.1310241E-01) number of electron 49.9999980 magnetization augmentation part 2.0660502 magnetization Broyden mixing: rms(total) = 0.42347E-01 rms(broyden)= 0.42325E-01 rms(prec ) = 0.86006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5849 2.4471 1.0969 1.0969 1.6989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3031.95667589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41323847 PAW double counting = 5953.63093725 -5892.21398363 entropy T*S EENTRO = 0.01440733 eigenvalues EBANDS = -582.51667420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34014195 eV energy without entropy = -91.35454928 energy(sigma->0) = -91.34494439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8963486E-02 (-0.4591816E-02) number of electron 49.9999980 magnetization augmentation part 2.0553888 magnetization Broyden mixing: rms(total) = 0.30402E-01 rms(broyden)= 0.30390E-01 rms(prec ) = 0.53493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6554 2.4969 2.4969 0.9546 1.1642 1.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3042.02708581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80594523 PAW double counting = 5966.77009210 -5905.36788137 entropy T*S EENTRO = 0.01476783 eigenvalues EBANDS = -572.81562517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33117846 eV energy without entropy = -91.34594630 energy(sigma->0) = -91.33610107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4630250E-02 (-0.1353889E-02) number of electron 49.9999980 magnetization augmentation part 2.0629768 magnetization Broyden mixing: rms(total) = 0.15020E-01 rms(broyden)= 0.15012E-01 rms(prec ) = 0.30294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6681 2.8108 1.9672 1.9672 0.9500 1.1566 1.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3043.20256626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70440739 PAW double counting = 5882.09597315 -5820.64501908 entropy T*S EENTRO = 0.01469346 eigenvalues EBANDS = -571.59190610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33580871 eV energy without entropy = -91.35050218 energy(sigma->0) = -91.34070653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2918858E-02 (-0.3019233E-03) number of electron 49.9999980 magnetization augmentation part 2.0632108 magnetization Broyden mixing: rms(total) = 0.11437E-01 rms(broyden)= 0.11436E-01 rms(prec ) = 0.19586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7785 3.6089 2.5387 2.0258 0.9900 0.9900 1.1480 1.1480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3046.26077484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80758170 PAW double counting = 5902.19359186 -5840.74063151 entropy T*S EENTRO = 0.01464424 eigenvalues EBANDS = -568.64174775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33872757 eV energy without entropy = -91.35337181 energy(sigma->0) = -91.34360898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.3752412E-02 (-0.1617586E-03) number of electron 49.9999980 magnetization augmentation part 2.0604587 magnetization Broyden mixing: rms(total) = 0.43704E-02 rms(broyden)= 0.43665E-02 rms(prec ) = 0.88674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8638 4.3741 2.5307 2.2161 1.4670 0.9553 1.0497 1.1589 1.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3047.89908858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82578190 PAW double counting = 5903.90581826 -5842.45456404 entropy T*S EENTRO = 0.01469320 eigenvalues EBANDS = -567.02372946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34247998 eV energy without entropy = -91.35717319 energy(sigma->0) = -91.34737772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3486901E-02 (-0.6249878E-04) number of electron 49.9999980 magnetization augmentation part 2.0602715 magnetization Broyden mixing: rms(total) = 0.33740E-02 rms(broyden)= 0.33721E-02 rms(prec ) = 0.54789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9221 5.5033 2.6551 2.3548 1.5595 0.9189 1.0830 1.0830 1.0705 1.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3048.49125668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83045340 PAW double counting = 5909.60039015 -5848.14959087 entropy T*S EENTRO = 0.01472771 eigenvalues EBANDS = -566.43929932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34596688 eV energy without entropy = -91.36069459 energy(sigma->0) = -91.35087612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1365958E-02 (-0.1416407E-04) number of electron 49.9999980 magnetization augmentation part 2.0597248 magnetization Broyden mixing: rms(total) = 0.35638E-02 rms(broyden)= 0.35634E-02 rms(prec ) = 0.49263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9548 6.0190 2.7267 2.2744 1.8904 1.2389 1.2389 0.9509 0.9509 1.1291 1.1291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3048.70354585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83585384 PAW double counting = 5911.05130234 -5849.60238268 entropy T*S EENTRO = 0.01470703 eigenvalues EBANDS = -566.23187625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34733284 eV energy without entropy = -91.36203987 energy(sigma->0) = -91.35223519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1330394E-02 (-0.3626668E-04) number of electron 49.9999980 magnetization augmentation part 2.0609181 magnetization Broyden mixing: rms(total) = 0.21076E-02 rms(broyden)= 0.21050E-02 rms(prec ) = 0.29141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9992 6.8722 3.1847 2.5192 1.9800 1.1477 1.1477 0.9463 0.9995 1.1180 1.0382 1.0382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3048.53450394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82083867 PAW double counting = 5903.01327888 -5841.56144144 entropy T*S EENTRO = 0.01466803 eigenvalues EBANDS = -566.39011216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34866324 eV energy without entropy = -91.36333127 energy(sigma->0) = -91.35355258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2974157E-03 (-0.5030081E-05) number of electron 49.9999980 magnetization augmentation part 2.0608864 magnetization Broyden mixing: rms(total) = 0.13182E-02 rms(broyden)= 0.13180E-02 rms(prec ) = 0.17460E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9533 7.0090 3.2757 2.5246 2.1482 1.0562 1.0562 1.3601 1.1337 1.1337 0.9254 0.9254 0.8916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3048.55109791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82133403 PAW double counting = 5904.80708832 -5843.35592712 entropy T*S EENTRO = 0.01468875 eigenvalues EBANDS = -566.37365545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34896065 eV energy without entropy = -91.36364940 energy(sigma->0) = -91.35385690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2422384E-03 (-0.5090402E-05) number of electron 49.9999980 magnetization augmentation part 2.0609640 magnetization Broyden mixing: rms(total) = 0.12781E-02 rms(broyden)= 0.12776E-02 rms(prec ) = 0.15963E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0028 7.2656 3.9761 2.5268 2.4385 1.8136 1.1222 1.1222 1.0456 1.0456 0.9056 0.9056 0.9342 0.9342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3048.50202021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81872453 PAW double counting = 5904.17023112 -5842.71864334 entropy T*S EENTRO = 0.01469609 eigenvalues EBANDS = -566.42079981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34920289 eV energy without entropy = -91.36389898 energy(sigma->0) = -91.35410159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1196456E-03 (-0.1391386E-05) number of electron 49.9999980 magnetization augmentation part 2.0607440 magnetization Broyden mixing: rms(total) = 0.56547E-03 rms(broyden)= 0.56532E-03 rms(prec ) = 0.72789E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0057 7.6046 4.2952 2.7213 2.3915 1.9031 0.9754 0.9754 1.1551 1.1551 1.0331 1.0331 0.9467 0.9467 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3048.51574423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82013937 PAW double counting = 5905.29305656 -5843.84201097 entropy T*S EENTRO = 0.01469507 eigenvalues EBANDS = -566.40806706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34932254 eV energy without entropy = -91.36401761 energy(sigma->0) = -91.35422089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3789509E-04 (-0.9842142E-06) number of electron 49.9999980 magnetization augmentation part 2.0605786 magnetization Broyden mixing: rms(total) = 0.17679E-03 rms(broyden)= 0.17604E-03 rms(prec ) = 0.26454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0521 7.8185 4.6902 2.7411 2.7411 1.9090 1.9090 0.9823 0.9823 1.1222 1.1222 1.0336 1.0336 0.9136 0.9136 0.8697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3048.52803497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82108321 PAW double counting = 5905.76878582 -5844.31796375 entropy T*S EENTRO = 0.01469071 eigenvalues EBANDS = -566.39653016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34936043 eV energy without entropy = -91.36405114 energy(sigma->0) = -91.35425733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.2758789E-04 (-0.4884727E-06) number of electron 49.9999980 magnetization augmentation part 2.0605953 magnetization Broyden mixing: rms(total) = 0.21754E-03 rms(broyden)= 0.21745E-03 rms(prec ) = 0.26849E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0305 7.8975 4.9147 2.8013 2.8013 2.2156 1.8359 0.9823 0.9823 1.1561 1.1561 1.0430 1.0430 0.9494 0.9494 0.9413 0.8181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3048.51861660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82056028 PAW double counting = 5905.68205760 -5844.23115073 entropy T*S EENTRO = 0.01468853 eigenvalues EBANDS = -566.40553581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34938802 eV energy without entropy = -91.36407655 energy(sigma->0) = -91.35428420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3415806E-05 (-0.9215129E-07) number of electron 49.9999980 magnetization augmentation part 2.0605953 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.65345753 -Hartree energ DENC = -3048.52244343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82079836 PAW double counting = 5905.68442517 -5844.23351969 entropy T*S EENTRO = 0.01468946 eigenvalues EBANDS = -566.40195003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34939143 eV energy without entropy = -91.36408090 energy(sigma->0) = -91.35428792 -------------------------------------------------------------------------------------------------------- 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 -79.6811 2 -79.7241 3 -79.7155 4 -79.7149 5 -93.1354 6 -93.1345 7 -93.1285 8 -93.1578 9 -39.6913 10 -39.6578 11 -39.6975 12 -39.6410 13 -39.6723 14 -39.6665 15 -40.3669 16 -39.7310 17 -39.6892 18 -40.3764 E-fermi : -5.7277 XC(G=0): -2.5952 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3213 2.00000 2 -23.7962 2.00000 3 -23.7870 2.00000 4 -23.2396 2.00000 5 -14.2767 2.00000 6 -13.0495 2.00000 7 -13.0296 2.00000 8 -11.0419 2.00000 9 -10.3008 2.00000 10 -9.6773 2.00000 11 -9.4159 2.00000 12 -9.2005 2.00000 13 -9.1349 2.00000 14 -8.9761 2.00000 15 -8.7880 2.00000 16 -8.4879 2.00000 17 -8.1256 2.00000 18 -7.6904 2.00000 19 -7.6010 2.00000 20 -7.1485 2.00000 21 -6.9663 2.00000 22 -6.8298 2.00000 23 -6.2423 2.00166 24 -6.1699 2.00763 25 -5.8898 1.98558 26 0.1903 0.00000 27 0.4069 0.00000 28 0.4995 0.00000 29 0.6022 0.00000 30 0.7629 0.00000 31 1.3061 0.00000 32 1.4090 0.00000 33 1.4917 0.00000 34 1.5331 0.00000 35 1.7670 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3217 2.00000 2 -23.7967 2.00000 3 -23.7875 2.00000 4 -23.2401 2.00000 5 -14.2769 2.00000 6 -13.0498 2.00000 7 -13.0299 2.00000 8 -11.0424 2.00000 9 -10.2992 2.00000 10 -9.6794 2.00000 11 -9.4156 2.00000 12 -9.2016 2.00000 13 -9.1357 2.00000 14 -8.9766 2.00000 15 -8.7879 2.00000 16 -8.4885 2.00000 17 -8.1261 2.00000 18 -7.6911 2.00000 19 -7.6020 2.00000 20 -7.1498 2.00000 21 -6.9672 2.00000 22 -6.8309 2.00000 23 -6.2396 2.00177 24 -6.1692 2.00773 25 -5.8974 2.00294 26 0.3233 0.00000 27 0.3433 0.00000 28 0.6000 0.00000 29 0.6747 0.00000 30 0.7300 0.00000 31 0.9404 0.00000 32 1.4336 0.00000 33 1.4553 0.00000 34 1.6742 0.00000 35 1.7287 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 ----------------------------------------------------------------------------------------------- -.359E+02 0.189E+03 0.583E+02 0.371E+02 -.206E+03 -.666E+02 -.115E+01 0.172E+02 0.828E+01 0.773E-04 0.250E-03 0.253E-03 -.118E+03 -.409E+02 0.167E+03 0.119E+03 0.418E+02 -.186E+03 -.162E+01 -.851E+00 0.184E+02 0.181E-03 0.197E-03 -.497E-03 0.719E+02 0.542E+02 -.190E+03 -.671E+02 -.590E+02 0.209E+03 -.478E+01 0.468E+01 -.185E+02 -.168E-04 -.117E-03 0.721E-03 0.957E+02 -.157E+03 0.216E+02 -.109E+03 0.168E+03 -.307E+02 0.131E+02 -.106E+02 0.893E+01 0.475E-04 0.164E-03 0.552E-04 0.113E+03 0.140E+03 -.263E+02 -.116E+03 -.143E+03 0.262E+02 0.249E+01 0.237E+01 0.115E+00 -.604E-03 0.549E-03 0.874E-03 -.169E+03 0.772E+02 0.413E+02 0.172E+03 -.783E+02 -.411E+02 -.333E+01 0.954E+00 -.130E+00 0.382E-03 0.934E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3493914347 eV energy without entropy= -91.3640808990 energy(sigma->0) = -91.35428792 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.216 2 1.236 2.976 0.005 4.216 3 1.237 2.971 0.005 4.213 4 1.236 2.974 0.005 4.215 5 0.673 0.956 0.305 1.933 6 0.672 0.957 0.307 1.936 7 0.673 0.959 0.309 1.941 8 0.673 0.955 0.304 1.932 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 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 0.156 0.001 0.000 0.158 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 158.592 User time (sec): 157.212 System time (sec): 1.380 Elapsed time (sec): 158.938 Maximum memory used (kb): 887488. Average memory used (kb): N/A Minor page faults: 171235 Major page faults: 0 Voluntary context switches: 4104