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 2024.09.29 21:57:27 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 0.470 0.219 0.489- 5 1.63 6 1.64 2 0.552 0.457 0.400- 6 1.63 8 1.64 3 0.331 0.359 0.672- 7 1.63 5 1.65 4 0.366 0.588 0.542- 7 1.63 8 1.66 5 0.334 0.222 0.579- 9 1.48 10 1.49 1 1.63 3 1.65 6 0.601 0.307 0.442- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.297 0.518 0.672- 14 1.48 13 1.49 3 1.63 4 1.63 8 0.504 0.605 0.451- 16 1.49 17 1.49 2 1.64 4 1.66 9 0.336 0.107 0.672- 5 1.48 10 0.217 0.221 0.488- 5 1.49 11 0.662 0.237 0.327- 6 1.48 12 0.698 0.318 0.554- 6 1.49 13 0.149 0.532 0.675- 7 1.49 14 0.346 0.569 0.803- 7 1.48 15 0.332 0.838 0.415- 18 0.76 16 0.491 0.678 0.323- 8 1.49 17 0.605 0.673 0.538- 8 1.49 18 0.319 0.825 0.489- 15 0.76 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) 0.470397950 0.218947390 0.488726910 0.552375230 0.456878030 0.400328380 0.331136390 0.358843910 0.671797120 0.365845550 0.587676470 0.541656170 0.334478000 0.222493930 0.579331100 0.601085910 0.306895310 0.442486630 0.296704570 0.517971940 0.672360010 0.503718300 0.605210930 0.451411030 0.335837300 0.106984560 0.671964730 0.217018390 0.221036020 0.488221700 0.661941390 0.236769940 0.326964370 0.698327330 0.318301910 0.554408060 0.148843310 0.531602520 0.675147530 0.345906330 0.568755820 0.802819620 0.331889930 0.837723810 0.414683220 0.490815120 0.678191650 0.322605760 0.604626300 0.672833670 0.537589580 0.319138820 0.825400160 0.488556090 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) 0.47039795 0.21894739 0.48872691 0.55237523 0.45687803 0.40032838 0.33113639 0.35884391 0.67179712 0.36584555 0.58767647 0.54165617 0.33447800 0.22249393 0.57933110 0.60108591 0.30689531 0.44248663 0.29670457 0.51797194 0.67236001 0.50371830 0.60521093 0.45141103 0.33583730 0.10698456 0.67196473 0.21701839 0.22103602 0.48822170 0.66194139 0.23676994 0.32696437 0.69832733 0.31830191 0.55440806 0.14884331 0.53160252 0.67514753 0.34590633 0.56875582 0.80281962 0.33188993 0.83772381 0.41468322 0.49081512 0.67819165 0.32260576 0.60462630 0.67283367 0.53758958 0.31913882 0.82540016 0.48855609 position of ions in cartesian coordinates (Angst): 4.70397950 2.18947390 4.88726910 5.52375230 4.56878030 4.00328380 3.31136390 3.58843910 6.71797120 3.65845550 5.87676470 5.41656170 3.34478000 2.22493930 5.79331100 6.01085910 3.06895310 4.42486630 2.96704570 5.17971940 6.72360010 5.03718300 6.05210930 4.51411030 3.35837300 1.06984560 6.71964730 2.17018390 2.21036020 4.88221700 6.61941390 2.36769940 3.26964370 6.98327330 3.18301910 5.54408060 1.48843310 5.31602520 6.75147530 3.45906330 5.68755820 8.02819620 3.31889930 8.37723810 4.14683220 4.90815120 6.78191650 3.22605760 6.04626300 6.72833670 5.37589580 3.19138820 8.25400160 4.88556090 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1340 Maximum index for augmentation-charges 4059 (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) : 0.3768839E+03 (-0.1428777E+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 = 1112.86930904 -Hartree energ DENC = -2902.10924755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27803204 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00885520 eigenvalues EBANDS = -266.88788885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.88387786 eV energy without entropy = 376.87502267 energy(sigma->0) = 376.88092613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3731220E+03 (-0.3593526E+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 = 1112.86930904 -Hartree energ DENC = -2902.10924755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27803204 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00420964 eigenvalues EBANDS = -640.00527521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.76184595 eV energy without entropy = 3.75763631 energy(sigma->0) = 3.76044274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1003605E+03 (-0.1000334E+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 = 1112.86930904 -Hartree energ DENC = -2902.10924755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27803204 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01570786 eigenvalues EBANDS = -740.37732291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.59870354 eV energy without entropy = -96.61441139 energy(sigma->0) = -96.60393949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4484391E+01 (-0.4473530E+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 = 1112.86930904 -Hartree energ DENC = -2902.10924755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27803204 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02042988 eigenvalues EBANDS = -744.86643616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.08309477 eV energy without entropy = -101.10352464 energy(sigma->0) = -101.08990473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8669489E-01 (-0.8666136E-01) number of electron 50.0000183 magnetization augmentation part 2.7042350 magnetization Broyden mixing: rms(total) = 0.22851E+01 rms(broyden)= 0.22842E+01 rms(prec ) = 0.27869E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -2902.10924755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27803204 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02001869 eigenvalues EBANDS = -744.95271987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.16978966 eV energy without entropy = -101.18980835 energy(sigma->0) = -101.17646256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8699511E+01 (-0.3070625E+01) number of electron 50.0000153 magnetization augmentation part 2.1390137 magnetization Broyden mixing: rms(total) = 0.11989E+01 rms(broyden)= 0.11986E+01 rms(prec ) = 0.13313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1982 1.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3004.33854941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.09553771 PAW double counting = 3178.81382703 -3117.21793549 entropy T*S EENTRO = 0.01983742 eigenvalues EBANDS = -639.34745614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.47027864 eV energy without entropy = -92.49011606 energy(sigma->0) = -92.47689111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8807017E+00 (-0.1716470E+00) number of electron 50.0000149 magnetization augmentation part 2.0496843 magnetization Broyden mixing: rms(total) = 0.48041E+00 rms(broyden)= 0.48034E+00 rms(prec ) = 0.58443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.1132 1.4383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3031.53006000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.30327049 PAW double counting = 4941.59035155 -4880.13550099 entropy T*S EENTRO = 0.01784898 eigenvalues EBANDS = -613.33994721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.58957692 eV energy without entropy = -91.60742591 energy(sigma->0) = -91.59552659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3754875E+00 (-0.5447243E-01) number of electron 50.0000151 magnetization augmentation part 2.0690917 magnetization Broyden mixing: rms(total) = 0.16558E+00 rms(broyden)= 0.16557E+00 rms(prec ) = 0.22514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.1932 1.1115 1.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3047.23256752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.58773373 PAW double counting = 5715.37292473 -5653.93006878 entropy T*S EENTRO = 0.01647561 eigenvalues EBANDS = -598.53304747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21408946 eV energy without entropy = -91.23056507 energy(sigma->0) = -91.21958133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8459168E-01 (-0.1310353E-01) number of electron 50.0000151 magnetization augmentation part 2.0716797 magnetization Broyden mixing: rms(total) = 0.42782E-01 rms(broyden)= 0.42759E-01 rms(prec ) = 0.86685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5729 2.4344 1.0980 1.0980 1.6612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3063.20177920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59013324 PAW double counting = 6029.04162489 -5967.65314775 entropy T*S EENTRO = 0.01649293 eigenvalues EBANDS = -583.42728211 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12949778 eV energy without entropy = -91.14599070 energy(sigma->0) = -91.13499542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9476201E-02 (-0.4428148E-02) number of electron 50.0000150 magnetization augmentation part 2.0613830 magnetization Broyden mixing: rms(total) = 0.30099E-01 rms(broyden)= 0.30087E-01 rms(prec ) = 0.53674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6565 2.5013 2.5013 0.9521 1.1640 1.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3073.13927569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97781208 PAW double counting = 6046.41804356 -5985.04500377 entropy T*S EENTRO = 0.01684508 eigenvalues EBANDS = -573.85290308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12002158 eV energy without entropy = -91.13686666 energy(sigma->0) = -91.12563660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4720964E-02 (-0.1289483E-02) number of electron 50.0000151 magnetization augmentation part 2.0686219 magnetization Broyden mixing: rms(total) = 0.15285E-01 rms(broyden)= 0.15277E-01 rms(prec ) = 0.30330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6420 2.7428 2.2280 1.6474 0.9353 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3074.66820749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88770765 PAW double counting = 5958.20588986 -5896.78400523 entropy T*S EENTRO = 0.01676328 eigenvalues EBANDS = -572.28735086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12474254 eV energy without entropy = -91.14150582 energy(sigma->0) = -91.13033030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.2742339E-02 (-0.2421360E-03) number of electron 50.0000151 magnetization augmentation part 2.0688736 magnetization Broyden mixing: rms(total) = 0.11860E-01 rms(broyden)= 0.11859E-01 rms(prec ) = 0.20395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8077 3.7039 2.5422 2.0738 0.9449 1.0609 1.1640 1.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3077.44568256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98083914 PAW double counting = 5976.83250971 -5915.40849613 entropy T*S EENTRO = 0.01674441 eigenvalues EBANDS = -569.60785969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12748488 eV energy without entropy = -91.14422929 energy(sigma->0) = -91.13306635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.4302316E-02 (-0.2645730E-03) number of electron 50.0000150 magnetization augmentation part 2.0649972 magnetization Broyden mixing: rms(total) = 0.54380E-02 rms(broyden)= 0.54318E-02 rms(prec ) = 0.94923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8072 4.1657 2.4953 2.2172 1.2634 0.9643 1.0852 1.1332 1.1332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3079.56766914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02048778 PAW double counting = 5986.25066987 -5924.83008633 entropy T*S EENTRO = 0.01675902 eigenvalues EBANDS = -567.52640863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13178720 eV energy without entropy = -91.14854621 energy(sigma->0) = -91.13737353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.2665681E-02 (-0.5089365E-04) number of electron 50.0000150 magnetization augmentation part 2.0660455 magnetization Broyden mixing: rms(total) = 0.25245E-02 rms(broyden)= 0.25232E-02 rms(prec ) = 0.51890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9781 5.7017 2.7008 2.4727 1.5635 0.9255 1.0992 1.0992 1.1202 1.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3079.81570469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01142480 PAW double counting = 5984.04574773 -5922.62248417 entropy T*S EENTRO = 0.01671705 eigenvalues EBANDS = -567.27461384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13445288 eV energy without entropy = -91.15116993 energy(sigma->0) = -91.14002523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2196517E-02 (-0.2285034E-04) number of electron 50.0000150 magnetization augmentation part 2.0658537 magnetization Broyden mixing: rms(total) = 0.21794E-02 rms(broyden)= 0.21791E-02 rms(prec ) = 0.34171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9382 6.0371 2.7381 2.3711 1.8462 1.1289 1.1289 0.9647 0.9647 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3080.09966381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01477578 PAW double counting = 5986.18079471 -5924.75993216 entropy T*S EENTRO = 0.01670199 eigenvalues EBANDS = -566.99378613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13664939 eV energy without entropy = -91.15335138 energy(sigma->0) = -91.14221672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.9417617E-03 (-0.9971850E-05) number of electron 50.0000151 magnetization augmentation part 2.0663304 magnetization Broyden mixing: rms(total) = 0.83288E-03 rms(broyden)= 0.83193E-03 rms(prec ) = 0.16981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0670 7.0039 3.3114 2.5318 2.1161 1.4119 1.1048 1.1048 0.9382 0.9382 1.1381 1.1381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3079.98272427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00458663 PAW double counting = 5981.20405294 -5919.78140324 entropy T*S EENTRO = 0.01669217 eigenvalues EBANDS = -567.10325561 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13759116 eV energy without entropy = -91.15428332 energy(sigma->0) = -91.14315521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 567 total energy-change (2. order) :-0.5796601E-03 (-0.5271122E-05) number of electron 50.0000151 magnetization augmentation part 2.0663988 magnetization Broyden mixing: rms(total) = 0.10549E-02 rms(broyden)= 0.10547E-02 rms(prec ) = 0.13863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0704 7.2390 3.6120 2.4569 2.4569 1.6977 1.1275 1.1275 1.1146 1.1146 0.9078 0.9951 0.9951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3079.94465350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00223477 PAW double counting = 5981.38160797 -5919.95881900 entropy T*S EENTRO = 0.01668204 eigenvalues EBANDS = -567.13968333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13817082 eV energy without entropy = -91.15485286 energy(sigma->0) = -91.14373150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1758148E-03 (-0.1741691E-05) number of electron 50.0000151 magnetization augmentation part 2.0663059 magnetization Broyden mixing: rms(total) = 0.54909E-03 rms(broyden)= 0.54894E-03 rms(prec ) = 0.72670E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1478 7.5755 4.4555 2.7290 2.4891 1.8569 1.1161 1.1161 1.3230 1.1648 1.1648 0.9495 0.9903 0.9903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3079.93010491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00210424 PAW double counting = 5981.55874838 -5920.13600730 entropy T*S EENTRO = 0.01668331 eigenvalues EBANDS = -567.15423060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13834663 eV energy without entropy = -91.15502994 energy(sigma->0) = -91.14390773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.6970803E-04 (-0.1168414E-05) number of electron 50.0000150 magnetization augmentation part 2.0661258 magnetization Broyden mixing: rms(total) = 0.31059E-03 rms(broyden)= 0.31032E-03 rms(prec ) = 0.40554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0756 7.6914 4.4894 2.7118 2.3712 1.7846 1.5295 1.1534 1.1534 1.1530 1.1530 1.0033 1.0033 0.9303 0.9303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3079.95894961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00416575 PAW double counting = 5982.62113353 -5921.19879241 entropy T*S EENTRO = 0.01668643 eigenvalues EBANDS = -567.12712026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13841634 eV energy without entropy = -91.15510276 energy(sigma->0) = -91.14397848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.9822219E-05 (-0.2377668E-06) number of electron 50.0000150 magnetization augmentation part 2.0661258 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1112.86930904 -Hartree energ DENC = -3079.96108007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00422239 PAW double counting = 5982.66713801 -5921.24484693 entropy T*S EENTRO = 0.01668619 eigenvalues EBANDS = -567.12500600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13842616 eV energy without entropy = -91.15511235 energy(sigma->0) = -91.14398822 -------------------------------------------------------------------------------------------------------- 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 -79.6513 2 -79.7173 3 -79.6407 4 -79.8475 5 -93.0816 6 -93.0806 7 -93.0850 8 -93.2672 9 -39.6801 10 -39.6749 11 -39.6913 12 -39.6146 13 -39.6158 14 -39.5940 15 -40.3964 16 -39.7642 17 -39.7496 18 -40.4202 E-fermi : -5.7372 XC(G=0): -2.5788 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3857 2.00000 2 -23.8547 2.00000 3 -23.7932 2.00000 4 -23.2419 2.00000 5 -14.3093 2.00000 6 -13.0692 2.00000 7 -13.0311 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 62.57058 1266.29657 -215.99997 -80.24087 -50.16807 -737.34039 Hartree 779.42433 1713.20143 587.31358 -60.29231 -37.94889 -478.56358 E(xc) -204.82440 -204.23050 -204.88957 -0.09057 -0.05154 -0.59674 Local -1422.82224 -3540.60905 -955.49798 139.08229 86.22047 1192.83848 n-local 14.90321 14.50224 15.59351 0.47447 0.39060 -0.55909 augment 7.67308 7.07549 7.81237 -0.00703 -0.03898 0.80798 Kinetic 753.16211 736.25821 754.59420 0.13258 1.06761 24.30269 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.3802642 0.0274416 -3.5407948 -0.9414246 -0.5287986 0.8893463 in kB -3.8136053 0.0439664 -5.6729812 -1.5083291 -0.8472291 1.4248905 external PRESSURE = -3.1475400 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.234E+01 0.121E+02 0.145E+02 -.456E-03 -.748E-03 -.368E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70398 2.18947 4.88727 0.174985 -0.159566 -0.077784 5.52375 4.56878 4.00328 0.157454 0.185314 -0.044786 3.31136 3.58844 6.71797 0.103891 -0.668334 -0.057212 3.65846 5.87676 5.41656 0.156329 0.347007 -0.336634 3.34478 2.22494 5.79331 -0.077560 0.130044 0.206381 6.01086 3.06895 4.42487 0.029109 -0.271739 0.136329 2.96705 5.17972 6.72360 -0.286518 -0.069023 0.474105 5.03718 6.05211 4.51411 0.021528 -0.185497 -0.025876 3.35837 1.06985 6.71965 -0.019755 -0.092391 0.021895 2.17018 2.21036 4.88222 -0.058353 -0.027738 -0.026396 6.61941 2.36770 3.26964 -0.020803 0.076592 -0.096498 6.98327 3.18302 5.54408 0.030804 -0.027210 0.093282 1.48843 5.31603 6.75148 -0.062840 0.207042 -0.372036 3.45906 5.68756 8.02820 0.277359 0.233525 -0.086064 3.31890 8.37724 4.14683 -0.090475 0.109092 0.282537 4.90815 6.78192 3.22606 -0.383768 0.128626 0.184726 6.04626 6.72834 5.37590 0.052695 -0.088972 0.043634 3.19139 8.25400 4.88556 -0.004085 0.173228 -0.319604 ----------------------------------------------------------------------------------- total drift: 0.002640 0.006602 -0.012210 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.1384261606 eV energy without entropy= -91.1551123527 energy(sigma->0) = -91.14398822 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.979 0.005 4.220 2 1.236 2.979 0.005 4.221 3 1.237 2.979 0.005 4.221 4 1.234 2.975 0.005 4.214 5 0.674 0.962 0.309 1.945 6 0.673 0.966 0.312 1.951 7 0.673 0.971 0.318 1.962 8 0.671 0.949 0.299 1.920 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.77 1.26 26.19 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 148.087 User time (sec): 147.292 System time (sec): 0.796 Elapsed time (sec): 148.303 Maximum memory used (kb): 889860. Average memory used (kb): N/A Minor page faults: 162869 Major page faults: 0 Voluntary context switches: 2256