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 02:07:28 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 0.215 0.494- 6 1.64 5 1.64 2 0.562 0.452 0.401- 8 1.64 6 1.64 3 0.327 0.353 0.677- 7 1.64 5 1.65 4 0.370 0.582 0.540- 7 1.64 8 1.65 5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.515 0.671- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.339 0.101 0.678- 5 1.48 10 0.218 0.211 0.494- 5 1.49 11 0.659 0.231 0.325- 6 1.48 12 0.702 0.307 0.556- 6 1.49 13 0.151 0.538 0.657- 7 1.49 14 0.352 0.574 0.796- 7 1.49 15 0.323 0.884 0.416- 18 0.75 16 0.476 0.678 0.330- 8 1.48 17 0.612 0.665 0.536- 8 1.49 18 0.304 0.853 0.481- 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) 0.471885700 0.214550930 0.494066190 0.561873110 0.452084360 0.400812000 0.326924990 0.353149320 0.676506140 0.370220070 0.582300900 0.539941940 0.335203870 0.216192690 0.585201840 0.603637360 0.299298680 0.444575420 0.297244570 0.514792870 0.670595870 0.508027890 0.598863160 0.451295500 0.338784280 0.100759280 0.678463140 0.217862580 0.210607560 0.493654610 0.658889620 0.231159340 0.324889280 0.702364150 0.307241420 0.556144000 0.151133800 0.538499540 0.657111510 0.351592030 0.574332720 0.795612690 0.322611200 0.883632530 0.415740480 0.476087410 0.677749750 0.329973680 0.612226250 0.664679660 0.535514780 0.303517280 0.852623280 0.480958900 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) 0.47188570 0.21455093 0.49406619 0.56187311 0.45208436 0.40081200 0.32692499 0.35314932 0.67650614 0.37022007 0.58230090 0.53994194 0.33520387 0.21619269 0.58520184 0.60363736 0.29929868 0.44457542 0.29724457 0.51479287 0.67059587 0.50802789 0.59886316 0.45129550 0.33878428 0.10075928 0.67846314 0.21786258 0.21060756 0.49365461 0.65888962 0.23115934 0.32488928 0.70236415 0.30724142 0.55614400 0.15113380 0.53849954 0.65711151 0.35159203 0.57433272 0.79561269 0.32261120 0.88363253 0.41574048 0.47608741 0.67774975 0.32997368 0.61222625 0.66467966 0.53551478 0.30351728 0.85262328 0.48095890 position of ions in cartesian coordinates (Angst): 4.71885700 2.14550930 4.94066190 5.61873110 4.52084360 4.00812000 3.26924990 3.53149320 6.76506140 3.70220070 5.82300900 5.39941940 3.35203870 2.16192690 5.85201840 6.03637360 2.99298680 4.44575420 2.97244570 5.14792870 6.70595870 5.08027890 5.98863160 4.51295500 3.38784280 1.00759280 6.78463140 2.17862580 2.10607560 4.93654610 6.58889620 2.31159340 3.24889280 7.02364150 3.07241420 5.56144000 1.51133800 5.38499540 6.57111510 3.51592030 5.74332720 7.95612690 3.22611200 8.83632530 4.15740480 4.76087410 6.77749750 3.29973680 6.12226250 6.64679660 5.35514780 3.03517280 8.52623280 4.80958900 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3745878E+03 (-0.1428147E+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 = 1076.60571078 -Hartree energ DENC = -2867.93915473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08088715 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01906583 eigenvalues EBANDS = -266.90353492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.58779210 eV energy without entropy = 374.56872627 energy(sigma->0) = 374.58143682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721055E+03 (-0.3597797E+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 = 1076.60571078 -Hartree energ DENC = -2867.93915473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08088715 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00376571 eigenvalues EBANDS = -638.99377002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.48225688 eV energy without entropy = 2.47849117 energy(sigma->0) = 2.48100165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9930049E+02 (-0.9896486E+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 = 1076.60571078 -Hartree energ DENC = -2867.93915473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08088715 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01451462 eigenvalues EBANDS = -738.30501327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.81823746 eV energy without entropy = -96.83275208 energy(sigma->0) = -96.82307567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4435928E+01 (-0.4426663E+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 = 1076.60571078 -Hartree energ DENC = -2867.93915473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08088715 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01865361 eigenvalues EBANDS = -742.74508020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25416540 eV energy without entropy = -101.27281901 energy(sigma->0) = -101.26038327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8655291E-01 (-0.8651538E-01) number of electron 50.0000052 magnetization augmentation part 2.6998614 magnetization Broyden mixing: rms(total) = 0.22699E+01 rms(broyden)= 0.22690E+01 rms(prec ) = 0.27734E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -2867.93915473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08088715 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01830641 eigenvalues EBANDS = -742.83128591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34071831 eV energy without entropy = -101.35902472 energy(sigma->0) = -101.34682045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8665633E+01 (-0.3090985E+01) number of electron 50.0000043 magnetization augmentation part 2.1313095 magnetization Broyden mixing: rms(total) = 0.11914E+01 rms(broyden)= 0.11910E+01 rms(prec ) = 0.13238E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1888 1.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -2969.96488585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91606379 PAW double counting = 3155.80258656 -3094.19381034 entropy T*S EENTRO = 0.01738513 eigenvalues EBANDS = -637.49328648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67508521 eV energy without entropy = -92.69247034 energy(sigma->0) = -92.68088026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8700786E+00 (-0.1713097E+00) number of electron 50.0000042 magnetization augmentation part 2.0453273 magnetization Broyden mixing: rms(total) = 0.47971E+00 rms(broyden)= 0.47964E+00 rms(prec ) = 0.58379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.1118 1.4396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -2996.36908163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09572861 PAW double counting = 4872.73945506 -4811.25570776 entropy T*S EENTRO = 0.01542606 eigenvalues EBANDS = -612.27168896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80500663 eV energy without entropy = -91.82043269 energy(sigma->0) = -91.81014865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3771905E+00 (-0.5427248E-01) number of electron 50.0000043 magnetization augmentation part 2.0640525 magnetization Broyden mixing: rms(total) = 0.16330E+00 rms(broyden)= 0.16329E+00 rms(prec ) = 0.22265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.1952 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3012.07397532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40023111 PAW double counting = 5641.32579699 -5579.85374433 entropy T*S EENTRO = 0.01422359 eigenvalues EBANDS = -597.48121014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42781614 eV energy without entropy = -91.44203972 energy(sigma->0) = -91.43255733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8249941E-01 (-0.1314428E-01) number of electron 50.0000043 magnetization augmentation part 2.0662931 magnetization Broyden mixing: rms(total) = 0.42469E-01 rms(broyden)= 0.42448E-01 rms(prec ) = 0.85872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5859 2.4460 1.0961 1.0961 1.7056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3027.89454138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40492026 PAW double counting = 5943.38746333 -5881.96805013 entropy T*S EENTRO = 0.01420261 eigenvalues EBANDS = -582.53017339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34531672 eV energy without entropy = -91.35951933 energy(sigma->0) = -91.35005093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.8774276E-02 (-0.4623436E-02) number of electron 50.0000043 magnetization augmentation part 2.0555981 magnetization Broyden mixing: rms(total) = 0.30417E-01 rms(broyden)= 0.30404E-01 rms(prec ) = 0.53352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6496 2.4824 2.4824 0.9536 1.1648 1.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3037.95540592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79716229 PAW double counting = 5954.84662787 -5893.44220066 entropy T*S EENTRO = 0.01454107 eigenvalues EBANDS = -572.83812908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33654245 eV energy without entropy = -91.35108352 energy(sigma->0) = -91.34138947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4498994E-02 (-0.1335557E-02) number of electron 50.0000043 magnetization augmentation part 2.0631658 magnetization Broyden mixing: rms(total) = 0.14463E-01 rms(broyden)= 0.14455E-01 rms(prec ) = 0.30069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6604 2.8109 1.9404 1.9404 0.9515 1.1596 1.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3039.04399708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69661006 PAW double counting = 5873.31932615 -5811.86643068 entropy T*S EENTRO = 0.01446716 eigenvalues EBANDS = -571.70187902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34104144 eV energy without entropy = -91.35550860 energy(sigma->0) = -91.34586383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2862461E-02 (-0.2938577E-03) number of electron 50.0000043 magnetization augmentation part 2.0634832 magnetization Broyden mixing: rms(total) = 0.11504E-01 rms(broyden)= 0.11503E-01 rms(prec ) = 0.19679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7978 3.7016 2.5633 2.0145 0.9724 1.0296 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3042.10918786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79737491 PAW double counting = 5890.11532871 -5828.66012076 entropy T*S EENTRO = 0.01443762 eigenvalues EBANDS = -568.74259850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34390390 eV energy without entropy = -91.35834152 energy(sigma->0) = -91.34871644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.3904357E-02 (-0.1835588E-03) number of electron 50.0000043 magnetization augmentation part 2.0604908 magnetization Broyden mixing: rms(total) = 0.44649E-02 rms(broyden)= 0.44605E-02 rms(prec ) = 0.87673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8810 4.4830 2.5508 2.1932 1.5341 0.9701 1.0088 1.1539 1.1539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3043.83389579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81831919 PAW double counting = 5893.58368589 -5832.13069032 entropy T*S EENTRO = 0.01448401 eigenvalues EBANDS = -567.04057322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34780826 eV energy without entropy = -91.36229227 energy(sigma->0) = -91.35263626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3440536E-02 (-0.5734547E-04) number of electron 50.0000043 magnetization augmentation part 2.0605957 magnetization Broyden mixing: rms(total) = 0.30676E-02 rms(broyden)= 0.30659E-02 rms(prec ) = 0.51430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9365 5.5517 2.6626 2.3978 1.5927 0.9169 1.0674 1.0674 1.0858 1.0858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3044.36514114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82081309 PAW double counting = 5898.62379933 -5837.17084635 entropy T*S EENTRO = 0.01450971 eigenvalues EBANDS = -566.51524541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35124880 eV energy without entropy = -91.36575850 energy(sigma->0) = -91.35608537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1404387E-02 (-0.1365994E-04) number of electron 50.0000043 magnetization augmentation part 2.0600875 magnetization Broyden mixing: rms(total) = 0.32596E-02 rms(broyden)= 0.32592E-02 rms(prec ) = 0.45461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9736 6.0814 2.7264 2.1995 2.0113 0.9628 0.9628 1.2397 1.2397 1.1561 1.1561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3044.58140141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82626590 PAW double counting = 5900.08184470 -5838.63083324 entropy T*S EENTRO = 0.01449682 eigenvalues EBANDS = -566.30388794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35265318 eV energy without entropy = -91.36715001 energy(sigma->0) = -91.35748546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1271637E-02 (-0.3336298E-04) number of electron 50.0000043 magnetization augmentation part 2.0612332 magnetization Broyden mixing: rms(total) = 0.20414E-02 rms(broyden)= 0.20391E-02 rms(prec ) = 0.27926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0023 6.8507 3.2097 2.5283 1.9988 1.1554 1.1554 1.1875 0.9516 0.9516 1.0181 1.0181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3044.38413361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81014472 PAW double counting = 5891.41367842 -5829.95946191 entropy T*S EENTRO = 0.01446584 eigenvalues EBANDS = -566.48948025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35392482 eV energy without entropy = -91.36839066 energy(sigma->0) = -91.35874677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2505853E-03 (-0.4217662E-05) number of electron 50.0000043 magnetization augmentation part 2.0611506 magnetization Broyden mixing: rms(total) = 0.13337E-02 rms(broyden)= 0.13335E-02 rms(prec ) = 0.17496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9609 7.0292 3.3135 2.5372 2.0933 1.1081 1.1081 1.4170 1.1432 1.1432 0.9435 0.9435 0.7513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3044.41770231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81184964 PAW double counting = 5893.46998534 -5832.01660371 entropy T*S EENTRO = 0.01448081 eigenvalues EBANDS = -566.45704715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35417541 eV energy without entropy = -91.36865622 energy(sigma->0) = -91.35900234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2132548E-03 (-0.5086613E-05) number of electron 50.0000043 magnetization augmentation part 2.0610795 magnetization Broyden mixing: rms(total) = 0.11273E-02 rms(broyden)= 0.11265E-02 rms(prec ) = 0.14377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0001 7.2655 3.9394 2.4916 2.4916 1.7675 1.1382 1.1382 1.0605 1.0605 0.8971 0.8971 0.9268 0.9268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3044.39145854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81078428 PAW double counting = 5893.51125051 -5832.05778920 entropy T*S EENTRO = 0.01449046 eigenvalues EBANDS = -566.48252816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35438866 eV energy without entropy = -91.36887912 energy(sigma->0) = -91.35921881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1175328E-03 (-0.1097298E-05) number of electron 50.0000043 magnetization augmentation part 2.0609642 magnetization Broyden mixing: rms(total) = 0.57015E-03 rms(broyden)= 0.57007E-03 rms(prec ) = 0.73037E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0180 7.6100 4.2936 2.6992 2.4052 1.9161 1.0170 1.0170 1.1616 1.1616 1.0929 1.0929 0.9342 0.9251 0.9251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3044.38227017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81075676 PAW double counting = 5893.84909737 -5832.39583892 entropy T*S EENTRO = 0.01448593 eigenvalues EBANDS = -566.49159915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35450619 eV energy without entropy = -91.36899213 energy(sigma->0) = -91.35933484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3755312E-04 (-0.1558916E-05) number of electron 50.0000043 magnetization augmentation part 2.0608280 magnetization Broyden mixing: rms(total) = 0.31593E-03 rms(broyden)= 0.31515E-03 rms(prec ) = 0.42057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0018 7.7175 4.5252 2.6299 2.6299 1.7499 0.9613 0.9613 1.3933 1.2129 1.2129 1.1680 1.1680 0.9235 0.9235 0.8494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3044.39994905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81199306 PAW double counting = 5894.36986244 -5832.91683261 entropy T*S EENTRO = 0.01448142 eigenvalues EBANDS = -566.47496099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35454375 eV energy without entropy = -91.36902517 energy(sigma->0) = -91.35937089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.2058070E-04 (-0.2925390E-06) number of electron 50.0000043 magnetization augmentation part 2.0608376 magnetization Broyden mixing: rms(total) = 0.21009E-03 rms(broyden)= 0.21006E-03 rms(prec ) = 0.27236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0219 7.8870 4.8015 2.7057 2.7057 2.0429 1.8170 0.9942 0.9942 1.2100 1.2100 1.1362 1.1362 0.9316 0.9316 0.9233 0.9233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3044.39128279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81145855 PAW double counting = 5894.40540492 -5832.95233693 entropy T*S EENTRO = 0.01448333 eigenvalues EBANDS = -566.48315337 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35456433 eV energy without entropy = -91.36904765 energy(sigma->0) = -91.35939210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.7136387E-05 (-0.1915332E-06) number of electron 50.0000043 magnetization augmentation part 2.0608376 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.60571078 -Hartree energ DENC = -3044.39431114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81166386 PAW double counting = 5894.57491480 -5833.12187269 entropy T*S EENTRO = 0.01448511 eigenvalues EBANDS = -566.48031338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35457146 eV energy without entropy = -91.36905658 energy(sigma->0) = -91.35939984 -------------------------------------------------------------------------------------------------------- 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 -79.6907 2 -79.7010 3 -79.7188 4 -79.7332 5 -93.1425 6 -93.1345 7 -93.1510 8 -93.1496 9 -39.6882 10 -39.6602 11 -39.6986 12 -39.6428 13 -39.6941 14 -39.6894 15 -40.4259 16 -39.6925 17 -39.6709 18 -40.4350 E-fermi : -5.7284 XC(G=0): -2.5966 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3185 2.00000 2 -23.7928 2.00000 3 -23.7872 2.00000 4 -23.2388 2.00000 5 -14.2787 2.00000 6 -13.0660 2.00000 7 -13.0168 2.00000 8 -11.0440 2.00000 9 -10.2965 2.00000 10 -9.6730 2.00000 11 -9.4150 2.00000 12 -9.1921 2.00000 13 -9.1581 2.00000 14 -8.9988 2.00000 15 -8.7954 2.00000 16 -8.4816 2.00000 17 -8.1243 2.00000 18 -7.6894 2.00000 19 -7.6133 2.00000 20 -7.1501 2.00000 21 -6.9579 2.00000 22 -6.8346 2.00000 23 -6.2315 2.00216 24 -6.1806 2.00630 25 -5.8909 1.98653 26 0.1905 0.00000 27 0.4027 0.00000 28 0.5004 0.00000 29 0.5958 0.00000 30 0.7519 0.00000 31 1.3011 0.00000 32 1.4157 0.00000 33 1.5095 0.00000 34 1.5260 0.00000 35 1.7716 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3189 2.00000 2 -23.7932 2.00000 3 -23.7877 2.00000 4 -23.2393 2.00000 5 -14.2789 2.00000 6 -13.0664 2.00000 7 -13.0170 2.00000 8 -11.0446 2.00000 9 -10.2949 2.00000 10 -9.6752 2.00000 11 -9.4148 2.00000 12 -9.1931 2.00000 13 -9.1591 2.00000 14 -8.9992 2.00000 15 -8.7954 2.00000 16 -8.4821 2.00000 17 -8.1249 2.00000 18 -7.6901 2.00000 19 -7.6143 2.00000 20 -7.1514 2.00000 21 -6.9588 2.00000 22 -6.8356 2.00000 23 -6.2286 2.00231 24 -6.1802 2.00635 25 -5.8985 2.00370 26 0.3226 0.00000 27 0.3407 0.00000 28 0.5927 0.00000 29 0.6757 0.00000 30 0.7208 0.00000 31 0.9436 0.00000 32 1.4337 0.00000 33 1.4742 0.00000 34 1.6751 0.00000 35 1.7218 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 ----------------------------------------------------------------------------------------------- -.350E+02 0.187E+03 0.587E+02 0.359E+02 -.204E+03 -.670E+02 -.915E+00 0.168E+02 0.833E+01 0.574E-04 0.115E-03 0.118E-03 -.120E+03 -.417E+02 0.168E+03 0.122E+03 0.428E+02 -.187E+03 -.220E+01 -.108E+01 0.188E+02 0.159E-03 0.183E-03 -.119E-03 0.739E+02 0.557E+02 -.191E+03 -.696E+02 -.608E+02 0.210E+03 -.421E+01 0.508E+01 -.190E+02 -.675E-04 -.415E-05 0.286E-03 0.935E+02 -.156E+03 0.193E+02 -.106E+03 0.166E+03 -.280E+02 0.127E+02 -.988E+01 0.860E+01 0.177E-03 0.733E-04 0.541E-04 0.113E+03 0.141E+03 -.234E+02 -.116E+03 -.143E+03 0.234E+02 0.257E+01 0.231E+01 0.310E-01 0.187E-03 0.167E-03 0.844E-04 -.168E+03 0.783E+02 0.405E+02 0.172E+03 -.792E+02 -.403E+02 -.328E+01 0.940E+00 -.114E+00 -.217E-03 -.901E-04 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3545714642 eV energy without entropy= -91.3690565784 energy(sigma->0) = -91.35939984 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.216 2 1.236 2.974 0.005 4.215 3 1.237 2.970 0.005 4.213 4 1.236 2.975 0.005 4.215 5 0.673 0.955 0.304 1.932 6 0.672 0.956 0.306 1.935 7 0.673 0.958 0.307 1.937 8 0.672 0.955 0.304 1.932 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 156.593 User time (sec): 155.769 System time (sec): 0.824 Elapsed time (sec): 156.763 Maximum memory used (kb): 888804. Average memory used (kb): N/A Minor page faults: 161252 Major page faults: 0 Voluntary context switches: 4213