vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 05:41:03 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.227 0.493- 5 1.64 6 1.64 2 0.591 0.457 0.414- 6 1.64 8 1.65 3 0.314 0.349 0.678- 7 1.64 5 1.65 4 0.377 0.569 0.537- 8 1.63 7 1.65 5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.613 0.299 0.450- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.512 0.672- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.512 0.598 0.449- 16 1.48 17 1.49 4 1.63 2 1.65 9 0.331 0.097 0.660- 5 1.49 10 0.218 0.220 0.478- 5 1.49 11 0.664 0.231 0.328- 6 1.48 12 0.708 0.290 0.564- 6 1.49 13 0.157 0.551 0.661- 7 1.49 14 0.364 0.568 0.794- 7 1.49 15 0.313 0.901 0.472- 18 0.75 16 0.471 0.659 0.321- 8 1.48 17 0.604 0.686 0.528- 8 1.49 18 0.272 0.841 0.454- 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) 0.471162220 0.227376360 0.493342400 0.590565470 0.457094470 0.414217650 0.313624260 0.348656420 0.678042310 0.377121800 0.568661380 0.536797180 0.330152270 0.219701690 0.576546730 0.612692200 0.298839070 0.450036400 0.300139380 0.512112970 0.671919480 0.512245810 0.597582670 0.449424170 0.331195890 0.096612910 0.660105040 0.218393590 0.220281640 0.477770360 0.663686130 0.231060140 0.328173840 0.708347690 0.289533990 0.563661660 0.156687140 0.550882990 0.661316940 0.364301110 0.568194180 0.794053110 0.313340620 0.900575110 0.472263020 0.471159680 0.659236970 0.320851740 0.603677520 0.685527740 0.528288050 0.271593480 0.840587150 0.454247680 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) 0.47116222 0.22737636 0.49334240 0.59056547 0.45709447 0.41421765 0.31362426 0.34865642 0.67804231 0.37712180 0.56866138 0.53679718 0.33015227 0.21970169 0.57654673 0.61269220 0.29883907 0.45003640 0.30013938 0.51211297 0.67191948 0.51224581 0.59758267 0.44942417 0.33119589 0.09661291 0.66010504 0.21839359 0.22028164 0.47777036 0.66368613 0.23106014 0.32817384 0.70834769 0.28953399 0.56366166 0.15668714 0.55088299 0.66131694 0.36430111 0.56819418 0.79405311 0.31334062 0.90057511 0.47226302 0.47115968 0.65923697 0.32085174 0.60367752 0.68552774 0.52828805 0.27159348 0.84058715 0.45424768 position of ions in cartesian coordinates (Angst): 4.71162220 2.27376360 4.93342400 5.90565470 4.57094470 4.14217650 3.13624260 3.48656420 6.78042310 3.77121800 5.68661380 5.36797180 3.30152270 2.19701690 5.76546730 6.12692200 2.98839070 4.50036400 3.00139380 5.12112970 6.71919480 5.12245810 5.97582670 4.49424170 3.31195890 0.96612910 6.60105040 2.18393590 2.20281640 4.77770360 6.63686130 2.31060140 3.28173840 7.08347690 2.89533990 5.63661660 1.56687140 5.50882990 6.61316940 3.64301110 5.68194180 7.94053110 3.13340620 9.00575110 4.72263020 4.71159680 6.59236970 3.20851740 6.03677520 6.85527740 5.28288050 2.71593480 8.40587150 4.54247680 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1345 Maximum index for augmentation-charges 4053 (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) : 0.3738355E+03 (-0.1428019E+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 = 1071.79652628 -Hartree energ DENC = -2863.21960562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05245823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00853119 eigenvalues EBANDS = -267.52720087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.83552721 eV energy without entropy = 373.82699601 energy(sigma->0) = 373.83268348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3703259E+03 (-0.3579765E+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 = 1071.79652628 -Hartree energ DENC = -2863.21960562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05245823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00179088 eigenvalues EBANDS = -637.84634359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.50964417 eV energy without entropy = 3.50785329 energy(sigma->0) = 3.50904721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1001221E+03 (-0.9981823E+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 = 1071.79652628 -Hartree energ DENC = -2863.21960562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05245823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01434860 eigenvalues EBANDS = -737.98104628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.61250080 eV energy without entropy = -96.62684940 energy(sigma->0) = -96.61728367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4640886E+01 (-0.4628677E+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 = 1071.79652628 -Hartree energ DENC = -2863.21960562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05245823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01765698 eigenvalues EBANDS = -742.62524083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25338697 eV energy without entropy = -101.27104395 energy(sigma->0) = -101.25927263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.9104010E-01 (-0.9098320E-01) number of electron 50.0000011 magnetization augmentation part 2.7048007 magnetization Broyden mixing: rms(total) = 0.22714E+01 rms(broyden)= 0.22705E+01 rms(prec ) = 0.27750E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -2863.21960562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05245823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01732018 eigenvalues EBANDS = -742.71594413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34442706 eV energy without entropy = -101.36174725 energy(sigma->0) = -101.35020046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8694125E+01 (-0.3103619E+01) number of electron 50.0000013 magnetization augmentation part 2.1367077 magnetization Broyden mixing: rms(total) = 0.11888E+01 rms(broyden)= 0.11884E+01 rms(prec ) = 0.13209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 1.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -2965.43329160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89706387 PAW double counting = 3157.33465046 -3095.73193926 entropy T*S EENTRO = 0.01944982 eigenvalues EBANDS = -637.16791263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65030186 eV energy without entropy = -92.66975168 energy(sigma->0) = -92.65678513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8629068E+00 (-0.1739746E+00) number of electron 50.0000014 magnetization augmentation part 2.0499971 magnetization Broyden mixing: rms(total) = 0.47897E+00 rms(broyden)= 0.47891E+00 rms(prec ) = 0.58243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 1.1176 1.4349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -2991.96644398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08363139 PAW double counting = 4874.80566036 -4813.33209874 entropy T*S EENTRO = 0.01635691 eigenvalues EBANDS = -611.82617850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78739508 eV energy without entropy = -91.80375199 energy(sigma->0) = -91.79284739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3740770E+00 (-0.5365767E-01) number of electron 50.0000013 magnetization augmentation part 2.0685054 magnetization Broyden mixing: rms(total) = 0.16279E+00 rms(broyden)= 0.16278E+00 rms(prec ) = 0.22154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 2.1953 1.1123 1.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3007.52921884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38214283 PAW double counting = 5640.80611827 -5579.34458001 entropy T*S EENTRO = 0.01427822 eigenvalues EBANDS = -597.17373605 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41331810 eV energy without entropy = -91.42759633 energy(sigma->0) = -91.41807751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8130297E-01 (-0.1330010E-01) number of electron 50.0000013 magnetization augmentation part 2.0710369 magnetization Broyden mixing: rms(total) = 0.41942E-01 rms(broyden)= 0.41922E-01 rms(prec ) = 0.84384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5784 2.4356 1.0985 1.0985 1.6811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3023.24998913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38599122 PAW double counting = 5940.98433953 -5879.57555987 entropy T*S EENTRO = 0.01407383 eigenvalues EBANDS = -582.32254819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33201513 eV energy without entropy = -91.34608896 energy(sigma->0) = -91.33670641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8015933E-02 (-0.4493470E-02) number of electron 50.0000013 magnetization augmentation part 2.0603666 magnetization Broyden mixing: rms(total) = 0.30193E-01 rms(broyden)= 0.30181E-01 rms(prec ) = 0.52569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6613 2.5048 2.5048 0.9563 1.1704 1.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3033.10879970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77486780 PAW double counting = 5952.91366674 -5891.52017533 entropy T*S EENTRO = 0.01441431 eigenvalues EBANDS = -572.82965049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32399920 eV energy without entropy = -91.33841351 energy(sigma->0) = -91.32880397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4850107E-02 (-0.1392241E-02) number of electron 50.0000013 magnetization augmentation part 2.0680830 magnetization Broyden mixing: rms(total) = 0.15048E-01 rms(broyden)= 0.15039E-01 rms(prec ) = 0.29688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6718 2.8303 1.9716 1.9716 0.9462 1.1557 1.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3034.23577639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67513155 PAW double counting = 5869.94904711 -5808.50656319 entropy T*S EENTRO = 0.01438042 eigenvalues EBANDS = -571.65674629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32884931 eV energy without entropy = -91.34322972 energy(sigma->0) = -91.33364278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2795494E-02 (-0.2751948E-03) number of electron 50.0000013 magnetization augmentation part 2.0679972 magnetization Broyden mixing: rms(total) = 0.10722E-01 rms(broyden)= 0.10721E-01 rms(prec ) = 0.18823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8013 3.6850 2.5012 2.1293 1.1634 1.1634 0.9420 1.0251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3037.21120394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78055949 PAW double counting = 5891.66927120 -5830.22641486 entropy T*S EENTRO = 0.01435681 eigenvalues EBANDS = -568.78989098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33164480 eV energy without entropy = -91.34600161 energy(sigma->0) = -91.33643040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3662576E-02 (-0.2217402E-03) number of electron 50.0000013 magnetization augmentation part 2.0646885 magnetization Broyden mixing: rms(total) = 0.50152E-02 rms(broyden)= 0.50099E-02 rms(prec ) = 0.90938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8249 4.1119 2.3606 2.3606 1.4086 0.9587 1.0898 1.1544 1.1544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3039.02212961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80688319 PAW double counting = 5894.87195314 -5833.43200994 entropy T*S EENTRO = 0.01441571 eigenvalues EBANDS = -567.00609734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33530738 eV energy without entropy = -91.34972308 energy(sigma->0) = -91.34011261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3340680E-02 (-0.8470446E-04) number of electron 50.0000013 magnetization augmentation part 2.0662203 magnetization Broyden mixing: rms(total) = 0.30540E-02 rms(broyden)= 0.30514E-02 rms(prec ) = 0.52449E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9430 5.6071 2.6902 2.3581 1.6664 0.9219 1.0383 1.0383 1.0836 1.0836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3039.26445754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79390459 PAW double counting = 5894.19571279 -5832.75313402 entropy T*S EENTRO = 0.01446570 eigenvalues EBANDS = -566.75681704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33864806 eV energy without entropy = -91.35311375 energy(sigma->0) = -91.34346996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1176023E-02 (-0.1901769E-04) number of electron 50.0000013 magnetization augmentation part 2.0654799 magnetization Broyden mixing: rms(total) = 0.24718E-02 rms(broyden)= 0.24711E-02 rms(prec ) = 0.38503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8890 5.8575 2.7222 2.2079 1.9122 1.1370 1.1370 0.9519 0.9519 1.0061 1.0061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3039.52528038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80118005 PAW double counting = 5897.56401796 -5836.12440061 entropy T*S EENTRO = 0.01446415 eigenvalues EBANDS = -566.50148272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33982408 eV energy without entropy = -91.35428823 energy(sigma->0) = -91.34464546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9135692E-03 (-0.1563312E-04) number of electron 50.0000013 magnetization augmentation part 2.0658026 magnetization Broyden mixing: rms(total) = 0.10252E-02 rms(broyden)= 0.10232E-02 rms(prec ) = 0.20518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0083 6.7916 3.2163 2.5546 1.9875 1.2868 1.1658 1.1658 0.9400 0.9400 1.0215 1.0215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3039.44043819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79274915 PAW double counting = 5893.53457401 -5832.09300867 entropy T*S EENTRO = 0.01443580 eigenvalues EBANDS = -566.58072723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34073765 eV energy without entropy = -91.35517345 energy(sigma->0) = -91.34554958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.6763563E-03 (-0.6359866E-05) number of electron 50.0000013 magnetization augmentation part 2.0657795 magnetization Broyden mixing: rms(total) = 0.13075E-02 rms(broyden)= 0.13074E-02 rms(prec ) = 0.17290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0016 7.0105 3.4835 2.5462 2.1430 1.7680 0.9973 0.9973 1.1434 1.1434 0.9460 0.9460 0.8947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3039.45193275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79258397 PAW double counting = 5894.08980357 -5832.64852004 entropy T*S EENTRO = 0.01443793 eigenvalues EBANDS = -566.56946416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34141400 eV energy without entropy = -91.35585193 energy(sigma->0) = -91.34622665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2088280E-03 (-0.2275608E-05) number of electron 50.0000013 magnetization augmentation part 2.0657777 magnetization Broyden mixing: rms(total) = 0.64658E-03 rms(broyden)= 0.64635E-03 rms(prec ) = 0.85715E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1205 7.4713 4.3455 2.6332 2.6332 1.8005 1.0653 1.0653 1.3524 1.1663 1.1663 0.9621 0.9524 0.9524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3039.41583078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79092253 PAW double counting = 5892.95810977 -5831.51647841 entropy T*S EENTRO = 0.01444922 eigenvalues EBANDS = -566.60447264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34162283 eV energy without entropy = -91.35607205 energy(sigma->0) = -91.34643924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 549 total energy-change (2. order) :-0.1171945E-03 (-0.2821165E-05) number of electron 50.0000013 magnetization augmentation part 2.0656117 magnetization Broyden mixing: rms(total) = 0.61448E-03 rms(broyden)= 0.61390E-03 rms(prec ) = 0.78034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0698 7.6856 4.4829 2.5738 2.5738 1.7260 1.7260 1.0836 1.0836 1.1586 1.1586 0.9717 0.9717 0.8906 0.8906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3039.41222043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79121465 PAW double counting = 5893.31145958 -5831.87011912 entropy T*S EENTRO = 0.01445808 eigenvalues EBANDS = -566.60821027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34174003 eV energy without entropy = -91.35619810 energy(sigma->0) = -91.34655939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1073691E-04 (-0.2160221E-06) number of electron 50.0000013 magnetization augmentation part 2.0656193 magnetization Broyden mixing: rms(total) = 0.34349E-03 rms(broyden)= 0.34346E-03 rms(prec ) = 0.43894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0570 7.7390 4.6394 2.6338 2.6338 1.9416 1.1677 1.1677 1.3170 1.3170 1.1902 1.1902 1.1186 0.9289 0.9351 0.9351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3039.41871496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79157477 PAW double counting = 5893.58541638 -5832.14409376 entropy T*S EENTRO = 0.01445149 eigenvalues EBANDS = -566.60206217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34175076 eV energy without entropy = -91.35620225 energy(sigma->0) = -91.34656793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.1554783E-04 (-0.8362388E-06) number of electron 50.0000013 magnetization augmentation part 2.0655973 magnetization Broyden mixing: rms(total) = 0.32872E-03 rms(broyden)= 0.32822E-03 rms(prec ) = 0.41791E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0471 7.9085 4.8328 2.9081 2.5322 1.9655 1.1828 1.1828 1.4972 1.4972 1.1997 1.1997 1.2106 0.9493 0.9493 0.8692 0.8692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3039.42377912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79190344 PAW double counting = 5893.48753031 -5832.04627341 entropy T*S EENTRO = 0.01444511 eigenvalues EBANDS = -566.59727012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34176631 eV energy without entropy = -91.35621142 energy(sigma->0) = -91.34658135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3449813E-05 (-0.1184727E-06) number of electron 50.0000013 magnetization augmentation part 2.0655973 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.79652628 -Hartree energ DENC = -3039.42323659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79183912 PAW double counting = 5893.43831369 -5831.99707505 entropy T*S EENTRO = 0.01444845 eigenvalues EBANDS = -566.59773687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34176976 eV energy without entropy = -91.35621822 energy(sigma->0) = -91.34658591 -------------------------------------------------------------------------------------------------------- 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 -79.7061 2 -79.6714 3 -79.7277 4 -79.7334 5 -93.1644 6 -93.1243 7 -93.2083 8 -93.1315 9 -39.7081 10 -39.6509 11 -39.6765 12 -39.6199 13 -39.7287 14 -39.7379 15 -40.4428 16 -39.6617 17 -39.6343 18 -40.4430 E-fermi : -5.6966 XC(G=0): -2.6049 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3194 2.00000 2 -23.7994 2.00000 3 -23.7676 2.00000 4 -23.2328 2.00000 5 -14.3095 2.00000 6 -13.1492 2.00000 7 -13.0048 2.00000 8 -11.0872 2.00000 9 -10.2619 2.00000 10 -9.6013 2.00000 11 -9.3529 2.00000 12 -9.1945 2.00000 13 -9.1460 2.00000 14 -9.0808 2.00000 15 -8.7602 2.00000 16 -8.5854 2.00000 17 -8.1590 2.00000 18 -7.6313 2.00000 19 -7.5526 2.00000 20 -7.2153 2.00000 21 -7.0157 2.00000 22 -6.8570 2.00000 23 -6.1806 2.00329 24 -6.1597 2.00508 25 -5.8603 1.98911 26 0.1691 0.00000 27 0.4063 0.00000 28 0.5180 0.00000 29 0.5737 0.00000 30 0.7109 0.00000 31 1.2990 0.00000 32 1.3806 0.00000 33 1.4894 0.00000 34 1.6184 0.00000 35 1.6558 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3199 2.00000 2 -23.7999 2.00000 3 -23.7681 2.00000 4 -23.2333 2.00000 5 -14.3098 2.00000 6 -13.1496 2.00000 7 -13.0050 2.00000 8 -11.0877 2.00000 9 -10.2601 2.00000 10 -9.6036 2.00000 11 -9.3525 2.00000 12 -9.1961 2.00000 13 -9.1465 2.00000 14 -9.0810 2.00000 15 -8.7604 2.00000 16 -8.5857 2.00000 17 -8.1599 2.00000 18 -7.6327 2.00000 19 -7.5530 2.00000 20 -7.2159 2.00000 21 -7.0162 2.00000 22 -6.8580 2.00000 23 -6.1810 2.00326 24 -6.1589 2.00516 25 -5.8659 2.00186 26 0.2989 0.00000 27 0.3683 0.00000 28 0.5117 0.00000 29 0.6991 0.00000 30 0.7067 0.00000 31 0.9954 0.00000 32 1.3575 0.00000 33 1.5711 0.00000 34 1.6656 0.00000 35 1.6882 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 ----------------------------------------------------------------------------------------------- -.299E+02 0.176E+03 0.632E+02 0.300E+02 -.189E+03 -.713E+02 -.916E-01 0.124E+02 0.807E+01 0.289E-04 0.149E-03 0.231E-03 -.160E+03 -.532E+02 0.137E+03 0.170E+03 0.572E+02 -.151E+03 -.107E+02 -.377E+01 0.141E+02 0.286E-03 0.181E-03 -.455E-03 0.952E+02 0.640E+02 -.193E+03 -.955E+02 -.713E+02 0.214E+03 0.270E+00 0.720E+01 -.206E+02 -.147E-03 -.416E-04 0.216E-03 0.916E+02 -.146E+03 0.251E+02 -.104E+03 0.151E+03 -.336E+02 0.121E+02 -.523E+01 0.892E+01 -.206E-03 0.217E-03 -.961E-04 0.113E+03 0.142E+03 -.869E+01 -.115E+03 -.144E+03 0.823E+01 0.245E+01 0.231E+01 0.460E+00 -.693E-03 0.927E-05 0.544E-03 -.162E+03 0.913E+02 0.373E+02 0.165E+03 -.924E+02 -.372E+02 -.333E+01 0.110E+01 -.532E-01 0.565E-03 0.116E-02 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(eV) --------------------------------------------------- free energy TOTEN = -91.3417697619 eV energy without entropy= -91.3562182162 energy(sigma->0) = -91.34658591 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.981 0.004 4.218 2 1.235 2.977 0.005 4.217 3 1.238 2.969 0.005 4.213 4 1.234 2.977 0.005 4.216 5 0.672 0.954 0.305 1.931 6 0.671 0.956 0.309 1.937 7 0.672 0.952 0.301 1.925 8 0.672 0.956 0.309 1.936 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 158.837 User time (sec): 158.057 System time (sec): 0.780 Elapsed time (sec): 159.021 Maximum memory used (kb): 881692. Average memory used (kb): N/A Minor page faults: 151195 Major page faults: 0 Voluntary context switches: 2166