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 04:19:36 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 0.217 0.494- 5 1.64 6 1.64 2 0.567 0.452 0.401- 6 1.64 8 1.65 3 0.323 0.350 0.678- 7 1.64 5 1.65 4 0.374 0.579 0.543- 7 1.64 8 1.65 5 0.334 0.216 0.583- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.606 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.65 4 1.65 9 0.336 0.097 0.672- 5 1.49 10 0.218 0.213 0.489- 5 1.49 11 0.659 0.229 0.325- 6 1.48 12 0.704 0.302 0.556- 6 1.49 13 0.154 0.540 0.659- 7 1.49 14 0.355 0.569 0.799- 7 1.49 15 0.319 0.902 0.425- 18 0.74 16 0.474 0.677 0.332- 8 1.48 17 0.615 0.665 0.534- 8 1.49 18 0.290 0.856 0.475- 15 0.74 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) 0.471807030 0.216949960 0.493955040 0.567195360 0.452211020 0.400547410 0.323340200 0.349693770 0.678247630 0.373978780 0.578579780 0.542573200 0.334003840 0.215501670 0.582611160 0.605662230 0.298708720 0.444509170 0.299190810 0.512124410 0.672749080 0.510068180 0.597861150 0.451750900 0.335920820 0.096813910 0.671925570 0.218377350 0.212987400 0.488617260 0.659432420 0.229143300 0.325066050 0.704449190 0.302478360 0.556225640 0.153789800 0.540425630 0.658728150 0.355088120 0.568519750 0.798683580 0.319272780 0.902180170 0.424651600 0.473871770 0.677258620 0.331693430 0.614595520 0.665089060 0.533875910 0.290041920 0.855991240 0.474646960 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) 0.47180703 0.21694996 0.49395504 0.56719536 0.45221102 0.40054741 0.32334020 0.34969377 0.67824763 0.37397878 0.57857978 0.54257320 0.33400384 0.21550167 0.58261116 0.60566223 0.29870872 0.44450917 0.29919081 0.51212441 0.67274908 0.51006818 0.59786115 0.45175090 0.33592082 0.09681391 0.67192557 0.21837735 0.21298740 0.48861726 0.65943242 0.22914330 0.32506605 0.70444919 0.30247836 0.55622564 0.15378980 0.54042563 0.65872815 0.35508812 0.56851975 0.79868358 0.31927278 0.90218017 0.42465160 0.47387177 0.67725862 0.33169343 0.61459552 0.66508906 0.53387591 0.29004192 0.85599124 0.47464696 position of ions in cartesian coordinates (Angst): 4.71807030 2.16949960 4.93955040 5.67195360 4.52211020 4.00547410 3.23340200 3.49693770 6.78247630 3.73978780 5.78579780 5.42573200 3.34003840 2.15501670 5.82611160 6.05662230 2.98708720 4.44509170 2.99190810 5.12124410 6.72749080 5.10068180 5.97861150 4.51750900 3.35920820 0.96813910 6.71925570 2.18377350 2.12987400 4.88617260 6.59432420 2.29143300 3.25066050 7.04449190 3.02478360 5.56225640 1.53789800 5.40425630 6.58728150 3.55088120 5.68519750 7.98683580 3.19272780 9.02180170 4.24651600 4.73871770 6.77258620 3.31693430 6.14595520 6.65089060 5.33875910 2.90041920 8.55991240 4.74646960 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1339 Maximum index for augmentation-charges 4062 (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) : 0.3741387E+03 (-0.1428184E+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 = 1068.83365895 -Hartree energ DENC = -2860.27407125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05498323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01931242 eigenvalues EBANDS = -267.22003642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.13866491 eV energy without entropy = 374.11935249 energy(sigma->0) = 374.13222744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708865E+03 (-0.3581247E+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 = 1068.83365895 -Hartree energ DENC = -2860.27407125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05498323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145506 eigenvalues EBANDS = -638.08865677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.25218720 eV energy without entropy = 3.25073214 energy(sigma->0) = 3.25170218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1000679E+03 (-0.9974050E+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 = 1068.83365895 -Hartree energ DENC = -2860.27407125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05498323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01467188 eigenvalues EBANDS = -738.16979049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.81572969 eV energy without entropy = -96.83040157 energy(sigma->0) = -96.82062032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4455733E+01 (-0.4445379E+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 = 1068.83365895 -Hartree energ DENC = -2860.27407125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05498323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01854598 eigenvalues EBANDS = -742.62939722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27146232 eV energy without entropy = -101.29000830 energy(sigma->0) = -101.27764432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8662358E-01 (-0.8658397E-01) number of electron 49.9999990 magnetization augmentation part 2.7010891 magnetization Broyden mixing: rms(total) = 0.22702E+01 rms(broyden)= 0.22693E+01 rms(prec ) = 0.27741E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -2860.27407125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05498323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01815956 eigenvalues EBANDS = -742.71563438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35808590 eV energy without entropy = -101.37624547 energy(sigma->0) = -101.36413909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8677758E+01 (-0.3098864E+01) number of electron 49.9999989 magnetization augmentation part 2.1316901 magnetization Broyden mixing: rms(total) = 0.11913E+01 rms(broyden)= 0.11909E+01 rms(prec ) = 0.13239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1880 1.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -2962.28028473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90081099 PAW double counting = 3154.37450927 -3092.76584345 entropy T*S EENTRO = 0.01809909 eigenvalues EBANDS = -637.39642922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68032792 eV energy without entropy = -92.69842701 energy(sigma->0) = -92.68636095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8730861E+00 (-0.1721956E+00) number of electron 49.9999990 magnetization augmentation part 2.0462514 magnetization Broyden mixing: rms(total) = 0.47945E+00 rms(broyden)= 0.47938E+00 rms(prec ) = 0.58331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 1.1105 1.4405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -2988.57924408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08241626 PAW double counting = 4867.20056245 -4805.71545262 entropy T*S EENTRO = 0.01587066 eigenvalues EBANDS = -612.28020462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80724180 eV energy without entropy = -91.82311247 energy(sigma->0) = -91.81253202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3766206E+00 (-0.5421275E-01) number of electron 49.9999990 magnetization augmentation part 2.0646588 magnetization Broyden mixing: rms(total) = 0.16319E+00 rms(broyden)= 0.16318E+00 rms(prec ) = 0.22202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1957 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3004.24634883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39154028 PAW double counting = 5634.70531282 -5573.23299746 entropy T*S EENTRO = 0.01446701 eigenvalues EBANDS = -597.53140513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43062118 eV energy without entropy = -91.44508818 energy(sigma->0) = -91.43544351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8149599E-01 (-0.1322218E-01) number of electron 49.9999991 magnetization augmentation part 2.0670625 magnetization Broyden mixing: rms(total) = 0.42451E-01 rms(broyden)= 0.42430E-01 rms(prec ) = 0.85228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 2.4362 1.0965 1.0965 1.6991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3019.97190392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39578554 PAW double counting = 5936.07259896 -5874.65267557 entropy T*S EENTRO = 0.01445077 eigenvalues EBANDS = -582.67619111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34912519 eV energy without entropy = -91.36357596 energy(sigma->0) = -91.35394211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8217318E-02 (-0.4494611E-02) number of electron 49.9999991 magnetization augmentation part 2.0563947 magnetization Broyden mixing: rms(total) = 0.30103E-01 rms(broyden)= 0.30091E-01 rms(prec ) = 0.52906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6465 2.4790 2.4790 0.9502 1.1622 1.1622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3029.85267275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78286090 PAW double counting = 5947.38473875 -5885.98013653 entropy T*S EENTRO = 0.01485347 eigenvalues EBANDS = -573.15936185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34090787 eV energy without entropy = -91.35576134 energy(sigma->0) = -91.34585903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4425746E-02 (-0.1248386E-02) number of electron 49.9999991 magnetization augmentation part 2.0634754 magnetization Broyden mixing: rms(total) = 0.13640E-01 rms(broyden)= 0.13633E-01 rms(prec ) = 0.29388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6554 2.7934 1.9329 1.9329 0.9502 1.1614 1.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3031.02884735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69106735 PAW double counting = 5868.92893531 -5807.47791491 entropy T*S EENTRO = 0.01478211 eigenvalues EBANDS = -571.94216625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34533362 eV energy without entropy = -91.36011572 energy(sigma->0) = -91.35026098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3078467E-02 (-0.2847051E-03) number of electron 49.9999991 magnetization augmentation part 2.0640821 magnetization Broyden mixing: rms(total) = 0.11230E-01 rms(broyden)= 0.11229E-01 rms(prec ) = 0.19409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7820 3.6092 2.5423 2.0335 0.9731 1.0093 1.1533 1.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3034.00007486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78778277 PAW double counting = 5884.41037495 -5822.95582244 entropy T*S EENTRO = 0.01474015 eigenvalues EBANDS = -569.07422280 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34841208 eV energy without entropy = -91.36315224 energy(sigma->0) = -91.35332547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.3660760E-02 (-0.1610013E-03) number of electron 49.9999991 magnetization augmentation part 2.0614453 magnetization Broyden mixing: rms(total) = 0.42617E-02 rms(broyden)= 0.42580E-02 rms(prec ) = 0.86941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8492 4.3316 2.5473 2.1440 1.4428 0.9498 1.0449 1.1666 1.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3035.68908741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80729692 PAW double counting = 5886.48611714 -5825.03310469 entropy T*S EENTRO = 0.01478873 eigenvalues EBANDS = -567.40689368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35207284 eV energy without entropy = -91.36686157 energy(sigma->0) = -91.35700242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3270337E-02 (-0.5819970E-04) number of electron 49.9999991 magnetization augmentation part 2.0613787 magnetization Broyden mixing: rms(total) = 0.31572E-02 rms(broyden)= 0.31552E-02 rms(prec ) = 0.53455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9137 5.4425 2.6425 2.3619 1.5469 0.9173 1.0723 1.0723 1.0839 1.0839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3036.21686181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80915850 PAW double counting = 5890.95832839 -5829.50554179 entropy T*S EENTRO = 0.01482067 eigenvalues EBANDS = -566.88405729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35534318 eV energy without entropy = -91.37016385 energy(sigma->0) = -91.36028340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1425659E-02 (-0.1457943E-04) number of electron 49.9999991 magnetization augmentation part 2.0608378 magnetization Broyden mixing: rms(total) = 0.32576E-02 rms(broyden)= 0.32572E-02 rms(prec ) = 0.46113E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9722 6.0697 2.7541 2.2038 2.0158 1.2404 1.2404 0.9562 0.9562 1.1425 1.1425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3036.45371461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81559981 PAW double counting = 5893.32140196 -5831.87068373 entropy T*S EENTRO = 0.01480550 eigenvalues EBANDS = -566.65298791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35676884 eV energy without entropy = -91.37157434 energy(sigma->0) = -91.36170400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1333181E-02 (-0.3365492E-04) number of electron 49.9999991 magnetization augmentation part 2.0619069 magnetization Broyden mixing: rms(total) = 0.19979E-02 rms(broyden)= 0.19954E-02 rms(prec ) = 0.27858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9972 6.8349 3.1765 2.5231 1.9983 1.1593 1.1593 1.1634 0.9557 0.9557 1.0213 1.0213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3036.28834285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80065759 PAW double counting = 5885.65976325 -5824.20608376 entropy T*S EENTRO = 0.01476984 eigenvalues EBANDS = -566.80767624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35810202 eV energy without entropy = -91.37287186 energy(sigma->0) = -91.36302530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2809485E-03 (-0.5076936E-05) number of electron 49.9999991 magnetization augmentation part 2.0619244 magnetization Broyden mixing: rms(total) = 0.13166E-02 rms(broyden)= 0.13163E-02 rms(prec ) = 0.17380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9541 7.0073 3.2529 2.5061 2.1482 1.4548 1.0414 1.0414 1.1397 1.1397 0.9515 0.9515 0.8146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3036.30925926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80159319 PAW double counting = 5887.35297945 -5825.89995571 entropy T*S EENTRO = 0.01478659 eigenvalues EBANDS = -566.78733736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35838297 eV energy without entropy = -91.37316956 energy(sigma->0) = -91.36331183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2173533E-03 (-0.4531505E-05) number of electron 49.9999991 magnetization augmentation part 2.0618683 magnetization Broyden mixing: rms(total) = 0.10731E-02 rms(broyden)= 0.10724E-02 rms(prec ) = 0.13641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0129 7.2730 3.9997 2.4796 2.4796 1.8003 1.1531 1.1531 1.0721 1.0721 0.9207 0.9207 0.9222 0.9222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3036.27591352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80001069 PAW double counting = 5886.98418450 -5825.53102435 entropy T*S EENTRO = 0.01479432 eigenvalues EBANDS = -566.81946211 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35860032 eV energy without entropy = -91.37339464 energy(sigma->0) = -91.36353176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1239926E-03 (-0.1165961E-05) number of electron 49.9999991 magnetization augmentation part 2.0617103 magnetization Broyden mixing: rms(total) = 0.52165E-03 rms(broyden)= 0.52152E-03 rms(prec ) = 0.68298E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0203 7.5853 4.3258 2.7247 2.3848 1.9344 0.9895 0.9895 1.1681 1.1681 1.0918 1.0918 0.9379 0.9379 0.9539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3036.28187635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80081205 PAW double counting = 5887.79670834 -5826.34388595 entropy T*S EENTRO = 0.01479357 eigenvalues EBANDS = -566.81408612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35872431 eV energy without entropy = -91.37351789 energy(sigma->0) = -91.36365550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3976539E-04 (-0.1055666E-05) number of electron 49.9999991 magnetization augmentation part 2.0615600 magnetization Broyden mixing: rms(total) = 0.21967E-03 rms(broyden)= 0.21906E-03 rms(prec ) = 0.30590E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0293 7.7460 4.5886 2.6770 2.6770 1.7690 1.7690 0.9783 0.9783 1.1670 1.1670 1.1061 1.1061 0.9197 0.9197 0.8712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3036.29582364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80187314 PAW double counting = 5888.15279197 -5826.70014636 entropy T*S EENTRO = 0.01478928 eigenvalues EBANDS = -566.80105862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35876408 eV energy without entropy = -91.37355336 energy(sigma->0) = -91.36369384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.2163784E-04 (-0.4144491E-06) number of electron 49.9999991 magnetization augmentation part 2.0615898 magnetization Broyden mixing: rms(total) = 0.23862E-03 rms(broyden)= 0.23853E-03 rms(prec ) = 0.30127E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0259 7.9051 4.8440 2.7487 2.7487 2.1238 1.8148 0.9898 0.9898 1.1846 1.1846 1.0907 1.0907 0.9247 0.9247 0.9249 0.9249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3036.28404974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80119361 PAW double counting = 5887.90419444 -5826.45140755 entropy T*S EENTRO = 0.01478798 eigenvalues EBANDS = -566.81231460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35878572 eV energy without entropy = -91.37357370 energy(sigma->0) = -91.36371504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3996852E-05 (-0.8116328E-07) number of electron 49.9999991 magnetization augmentation part 2.0615898 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.83365895 -Hartree energ DENC = -3036.28565947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80131348 PAW double counting = 5887.96769761 -5826.51492187 entropy T*S EENTRO = 0.01478900 eigenvalues EBANDS = -566.81081860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35878971 eV energy without entropy = -91.37357871 energy(sigma->0) = -91.36371938 -------------------------------------------------------------------------------------------------------- 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 -79.7022 2 -79.7213 3 -79.7047 4 -79.7554 5 -93.1370 6 -93.1503 7 -93.1476 8 -93.1763 9 -39.6778 10 -39.6414 11 -39.7013 12 -39.6575 13 -39.6703 14 -39.6781 15 -40.4892 16 -39.7061 17 -39.6865 18 -40.4939 E-fermi : -5.7270 XC(G=0): -2.5999 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3195 2.00000 2 -23.7997 2.00000 3 -23.7903 2.00000 4 -23.2468 2.00000 5 -14.2928 2.00000 6 -13.1097 2.00000 7 -13.0005 2.00000 8 -11.0643 2.00000 9 -10.2847 2.00000 10 -9.6624 2.00000 11 -9.3962 2.00000 12 -9.1828 2.00000 13 -9.1746 2.00000 14 -9.0496 2.00000 15 -8.7972 2.00000 16 -8.4982 2.00000 17 -8.1265 2.00000 18 -7.6777 2.00000 19 -7.6379 2.00000 20 -7.1719 2.00000 21 -6.9643 2.00000 22 -6.8587 2.00000 23 -6.2195 2.00273 24 -6.1762 2.00667 25 -5.8889 1.98497 26 0.1852 0.00000 27 0.3906 0.00000 28 0.5163 0.00000 29 0.5699 0.00000 30 0.7509 0.00000 31 1.2940 0.00000 32 1.4168 0.00000 33 1.5033 0.00000 34 1.5632 0.00000 35 1.7696 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3200 2.00000 2 -23.8001 2.00000 3 -23.7908 2.00000 4 -23.2473 2.00000 5 -14.2930 2.00000 6 -13.1102 2.00000 7 -13.0007 2.00000 8 -11.0649 2.00000 9 -10.2831 2.00000 10 -9.6646 2.00000 11 -9.3960 2.00000 12 -9.1835 2.00000 13 -9.1758 2.00000 14 -9.0500 2.00000 15 -8.7974 2.00000 16 -8.4987 2.00000 17 -8.1271 2.00000 18 -7.6784 2.00000 19 -7.6390 2.00000 20 -7.1731 2.00000 21 -6.9650 2.00000 22 -6.8598 2.00000 23 -6.2170 2.00288 24 -6.1756 2.00674 25 -5.8964 2.00238 26 0.3084 0.00000 27 0.3391 0.00000 28 0.5625 0.00000 29 0.6825 0.00000 30 0.7337 0.00000 31 0.9608 0.00000 32 1.4087 0.00000 33 1.5254 0.00000 34 1.6764 0.00000 35 1.7044 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 ----------------------------------------------------------------------------------------------- -.352E+02 0.183E+03 0.583E+02 0.363E+02 -.199E+03 -.663E+02 -.967E+00 0.156E+02 0.800E+01 0.392E-04 0.218E-03 0.288E-03 -.124E+03 -.446E+02 0.167E+03 0.127E+03 0.463E+02 -.186E+03 -.342E+01 -.159E+01 0.189E+02 0.160E-03 0.212E-03 -.447E-03 0.798E+02 0.589E+02 -.191E+03 -.771E+02 -.650E+02 0.210E+03 -.269E+01 0.594E+01 -.197E+02 -.679E-04 -.366E-04 0.625E-03 0.887E+02 -.156E+03 0.160E+02 -.101E+03 0.165E+03 -.242E+02 0.121E+02 -.929E+01 0.809E+01 -.996E-04 0.250E-03 0.272E-04 0.113E+03 0.140E+03 -.193E+02 -.116E+03 -.142E+03 0.190E+02 0.244E+01 0.240E+01 0.354E+00 -.742E-03 0.396E-03 0.884E-03 -.167E+03 0.801E+02 0.395E+02 0.170E+03 -.813E+02 -.394E+02 -.336E+01 0.105E+01 -.128E-01 0.558E-03 0.867E-03 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--------------------------------------------------- free energy TOTEN = -91.3587897133 eV energy without entropy= -91.3735787090 energy(sigma->0) = -91.36371938 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.978 0.005 4.217 2 1.236 2.973 0.005 4.214 3 1.238 2.969 0.005 4.211 4 1.235 2.975 0.005 4.215 5 0.672 0.955 0.305 1.932 6 0.671 0.956 0.306 1.933 7 0.673 0.957 0.307 1.937 8 0.672 0.953 0.303 1.928 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 0.159 0.001 0.000 0.160 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 155.795 User time (sec): 154.915 System time (sec): 0.880 Elapsed time (sec): 155.971 Maximum memory used (kb): 889688. Average memory used (kb): N/A Minor page faults: 181207 Major page faults: 0 Voluntary context switches: 4580