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 07:27:54 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 0.225 0.493- 6 1.64 5 1.64 2 0.592 0.456 0.419- 8 1.64 6 1.64 3 0.314 0.350 0.675- 5 1.64 7 1.65 4 0.373 0.571 0.533- 7 1.64 8 1.64 5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.614 0.297 0.452- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.301 0.513 0.668- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.596 0.447- 16 1.47 17 1.48 2 1.64 4 1.64 9 0.332 0.098 0.662- 5 1.48 10 0.220 0.215 0.478- 5 1.49 11 0.663 0.230 0.329- 6 1.48 12 0.710 0.283 0.564- 6 1.49 13 0.158 0.553 0.659- 7 1.49 14 0.366 0.568 0.790- 7 1.49 15 0.312 0.910 0.473- 18 0.75 16 0.473 0.653 0.317- 8 1.47 17 0.599 0.686 0.527- 8 1.48 18 0.271 0.848 0.467- 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) 0.472373400 0.224732700 0.493268610 0.591582940 0.456437490 0.419346300 0.313673590 0.349534450 0.675412160 0.373444000 0.571145080 0.532614840 0.331206580 0.218965310 0.576938270 0.613649300 0.297168280 0.451649680 0.300619410 0.513456330 0.667876760 0.511569460 0.596467590 0.447294350 0.331949680 0.097663520 0.662171310 0.219783150 0.214589300 0.478331980 0.662976790 0.230291280 0.328819510 0.710228520 0.283498020 0.564212230 0.157508880 0.552552440 0.659250640 0.365639610 0.568235470 0.789999520 0.311556190 0.910483560 0.473330080 0.472628270 0.653425080 0.317194200 0.598643330 0.686306180 0.526517340 0.271053150 0.847565810 0.466829950 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) 0.47237340 0.22473270 0.49326861 0.59158294 0.45643749 0.41934630 0.31367359 0.34953445 0.67541216 0.37344400 0.57114508 0.53261484 0.33120658 0.21896531 0.57693827 0.61364930 0.29716828 0.45164968 0.30061941 0.51345633 0.66787676 0.51156946 0.59646759 0.44729435 0.33194968 0.09766352 0.66217131 0.21978315 0.21458930 0.47833198 0.66297679 0.23029128 0.32881951 0.71022852 0.28349802 0.56421223 0.15750888 0.55255244 0.65925064 0.36563961 0.56823547 0.78999952 0.31155619 0.91048356 0.47333008 0.47262827 0.65342508 0.31719420 0.59864333 0.68630618 0.52651734 0.27105315 0.84756581 0.46682995 position of ions in cartesian coordinates (Angst): 4.72373400 2.24732700 4.93268610 5.91582940 4.56437490 4.19346300 3.13673590 3.49534450 6.75412160 3.73444000 5.71145080 5.32614840 3.31206580 2.18965310 5.76938270 6.13649300 2.97168280 4.51649680 3.00619410 5.13456330 6.67876760 5.11569460 5.96467590 4.47294350 3.31949680 0.97663520 6.62171310 2.19783150 2.14589300 4.78331980 6.62976790 2.30291280 3.28819510 7.10228520 2.83498020 5.64212230 1.57508880 5.52552440 6.59250640 3.65639610 5.68235470 7.89999520 3.11556190 9.10483560 4.73330080 4.72628270 6.53425080 3.17194200 5.98643330 6.86306180 5.26517340 2.71053150 8.47565810 4.66829950 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4061 (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) : 0.3745038E+03 (-0.1428642E+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 = 1074.88703573 -Hartree energ DENC = -2865.21100512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11194763 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00615623 eigenvalues EBANDS = -268.01516257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.50378988 eV energy without entropy = 374.49763365 energy(sigma->0) = 374.50173781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708331E+03 (-0.3583562E+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 = 1074.88703573 -Hartree energ DENC = -2865.21100512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11194763 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00233348 eigenvalues EBANDS = -638.84444641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.67068329 eV energy without entropy = 3.66834981 energy(sigma->0) = 3.66990546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1003681E+03 (-0.1000495E+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 = 1074.88703573 -Hartree energ DENC = -2865.21100512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11194763 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01473804 eigenvalues EBANDS = -739.22492263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.69738837 eV energy without entropy = -96.71212640 energy(sigma->0) = -96.70230105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4591000E+01 (-0.4578976E+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 = 1074.88703573 -Hartree energ DENC = -2865.21100512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11194763 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01820910 eigenvalues EBANDS = -743.81939389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28838856 eV energy without entropy = -101.30659767 energy(sigma->0) = -101.29445826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8984870E-01 (-0.8979911E-01) number of electron 49.9999959 magnetization augmentation part 2.7037811 magnetization Broyden mixing: rms(total) = 0.22790E+01 rms(broyden)= 0.22781E+01 rms(prec ) = 0.27819E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -2865.21100512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11194763 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01785462 eigenvalues EBANDS = -743.90888811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.37823727 eV energy without entropy = -101.39609189 energy(sigma->0) = -101.38418881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8709390E+01 (-0.3090458E+01) number of electron 49.9999966 magnetization augmentation part 2.1360941 magnetization Broyden mixing: rms(total) = 0.11924E+01 rms(broyden)= 0.11921E+01 rms(prec ) = 0.13250E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1950 1.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -2967.31678786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.96973302 PAW double counting = 3168.44731349 -3106.84985905 entropy T*S EENTRO = 0.02037397 eigenvalues EBANDS = -638.46180749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66884700 eV energy without entropy = -92.68922097 energy(sigma->0) = -92.67563833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8774806E+00 (-0.1737311E+00) number of electron 49.9999967 magnetization augmentation part 2.0495494 magnetization Broyden mixing: rms(total) = 0.48037E+00 rms(broyden)= 0.48030E+00 rms(prec ) = 0.58364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 1.1161 1.4488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -2994.04817996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17984484 PAW double counting = 4904.18346698 -4842.72002431 entropy T*S EENTRO = 0.01713883 eigenvalues EBANDS = -612.92579973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79136644 eV energy without entropy = -91.80850526 energy(sigma->0) = -91.79707938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3771716E+00 (-0.5517199E-01) number of electron 49.9999967 magnetization augmentation part 2.0684623 magnetization Broyden mixing: rms(total) = 0.16053E+00 rms(broyden)= 0.16052E+00 rms(prec ) = 0.21881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1905 1.1135 1.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3009.65686293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49288132 PAW double counting = 5689.84589184 -5628.39651121 entropy T*S EENTRO = 0.01495760 eigenvalues EBANDS = -598.23673841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41419487 eV energy without entropy = -91.42915247 energy(sigma->0) = -91.41918074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7906129E-01 (-0.1306381E-01) number of electron 49.9999967 magnetization augmentation part 2.0707815 magnetization Broyden mixing: rms(total) = 0.41949E-01 rms(broyden)= 0.41928E-01 rms(prec ) = 0.84244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5820 2.4427 1.0998 1.0998 1.6856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3025.18001557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48723168 PAW double counting = 5989.12790539 -5927.73187318 entropy T*S EENTRO = 0.01487110 eigenvalues EBANDS = -583.57543992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33513358 eV energy without entropy = -91.35000468 energy(sigma->0) = -91.34009061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7921938E-02 (-0.4477052E-02) number of electron 49.9999967 magnetization augmentation part 2.0601085 magnetization Broyden mixing: rms(total) = 0.30184E-01 rms(broyden)= 0.30172E-01 rms(prec ) = 0.52472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6552 2.4979 2.4979 0.9514 1.1644 1.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3035.10706210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88111389 PAW double counting = 6004.84937097 -5943.46843441 entropy T*S EENTRO = 0.01534624 eigenvalues EBANDS = -574.01973316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32721164 eV energy without entropy = -91.34255789 energy(sigma->0) = -91.33232706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4845563E-02 (-0.1351114E-02) number of electron 49.9999967 magnetization augmentation part 2.0676582 magnetization Broyden mixing: rms(total) = 0.14590E-01 rms(broyden)= 0.14582E-01 rms(prec ) = 0.29396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6913 2.8770 2.0159 2.0159 0.9395 1.1496 1.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3036.19513648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77946751 PAW double counting = 5921.50507856 -5860.07605674 entropy T*S EENTRO = 0.01530366 eigenvalues EBANDS = -572.88290064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33205721 eV energy without entropy = -91.34736087 energy(sigma->0) = -91.33715843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3041566E-02 (-0.2872414E-03) number of electron 49.9999967 magnetization augmentation part 2.0681149 magnetization Broyden mixing: rms(total) = 0.11592E-01 rms(broyden)= 0.11591E-01 rms(prec ) = 0.19179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8475 3.8813 2.5514 2.1567 1.1726 1.1726 0.9360 1.0619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3039.23485127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88230476 PAW double counting = 5942.17137383 -5880.73980171 entropy T*S EENTRO = 0.01530941 eigenvalues EBANDS = -569.95162070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33509877 eV energy without entropy = -91.35040818 energy(sigma->0) = -91.34020191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.3871379E-02 (-0.2951336E-03) number of electron 49.9999967 magnetization augmentation part 2.0637435 magnetization Broyden mixing: rms(total) = 0.62361E-02 rms(broyden)= 0.62298E-02 rms(prec ) = 0.97882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8988 4.6185 2.5904 2.1483 1.5980 1.1466 1.1466 0.9709 0.9709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3041.16205947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91550864 PAW double counting = 5949.31113217 -5887.88530798 entropy T*S EENTRO = 0.01541185 eigenvalues EBANDS = -568.05584228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33897015 eV energy without entropy = -91.35438200 energy(sigma->0) = -91.34410743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3009083E-02 (-0.8472402E-04) number of electron 49.9999967 magnetization augmentation part 2.0655630 magnetization Broyden mixing: rms(total) = 0.24234E-02 rms(broyden)= 0.24210E-02 rms(prec ) = 0.44666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0144 5.9309 2.7529 2.3722 1.8112 1.1204 1.1204 0.9402 1.0409 1.0409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3041.24941090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89610913 PAW double counting = 5945.56571532 -5884.13577280 entropy T*S EENTRO = 0.01540264 eigenvalues EBANDS = -567.95620953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34197923 eV energy without entropy = -91.35738187 energy(sigma->0) = -91.34711345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1548521E-02 (-0.1592955E-04) number of electron 49.9999967 magnetization augmentation part 2.0654572 magnetization Broyden mixing: rms(total) = 0.14029E-02 rms(broyden)= 0.14027E-02 rms(prec ) = 0.26277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0230 6.3111 2.8053 2.2415 2.2415 1.1349 1.1349 0.9453 0.9927 1.2116 1.2116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3041.46532314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90156428 PAW double counting = 5947.23970763 -5885.81179627 entropy T*S EENTRO = 0.01540660 eigenvalues EBANDS = -567.74527378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34352775 eV energy without entropy = -91.35893435 energy(sigma->0) = -91.34866329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1053073E-02 (-0.1320767E-04) number of electron 49.9999967 magnetization augmentation part 2.0657336 magnetization Broyden mixing: rms(total) = 0.11478E-02 rms(broyden)= 0.11472E-02 rms(prec ) = 0.16490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0751 7.0131 3.4168 2.5982 2.0592 1.4836 0.9263 0.9263 1.1305 1.1305 1.0710 1.0710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3041.36593381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89340318 PAW double counting = 5943.51850033 -5882.08917780 entropy T*S EENTRO = 0.01539014 eigenvalues EBANDS = -567.83894979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34458083 eV energy without entropy = -91.35997097 energy(sigma->0) = -91.34971088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2092304E-03 (-0.1341283E-05) number of electron 49.9999967 magnetization augmentation part 2.0656482 magnetization Broyden mixing: rms(total) = 0.88131E-03 rms(broyden)= 0.88128E-03 rms(prec ) = 0.11913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1053 7.3004 3.7084 2.6309 2.1936 1.8404 1.2099 1.2099 0.9321 0.9722 0.9722 1.1466 1.1466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3041.40189784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89561405 PAW double counting = 5945.11402730 -5883.68528836 entropy T*S EENTRO = 0.01539446 eigenvalues EBANDS = -567.80482660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34479006 eV energy without entropy = -91.36018452 energy(sigma->0) = -91.34992155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) :-0.1749489E-03 (-0.3383835E-05) number of electron 49.9999967 magnetization augmentation part 2.0653981 magnetization Broyden mixing: rms(total) = 0.41372E-03 rms(broyden)= 0.41289E-03 rms(prec ) = 0.57457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1025 7.5057 4.2961 2.5668 2.5668 1.8097 1.1230 1.1230 1.1464 1.1464 1.1803 0.9648 0.9648 0.9384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3041.38643640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89545709 PAW double counting = 5944.82281130 -5883.39422018 entropy T*S EENTRO = 0.01540422 eigenvalues EBANDS = -567.82016797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34496501 eV energy without entropy = -91.36036923 energy(sigma->0) = -91.35009975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3877157E-04 (-0.3578631E-06) number of electron 49.9999967 magnetization augmentation part 2.0654119 magnetization Broyden mixing: rms(total) = 0.29017E-03 rms(broyden)= 0.29014E-03 rms(prec ) = 0.39787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1140 7.7563 4.4714 2.5923 2.5923 1.9459 1.2179 1.2179 1.5607 1.1394 1.1394 0.9507 0.9507 1.0303 1.0303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3041.37047503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89458881 PAW double counting = 5944.76177177 -5883.33304361 entropy T*S EENTRO = 0.01540010 eigenvalues EBANDS = -567.83543275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34500378 eV energy without entropy = -91.36040388 energy(sigma->0) = -91.35013715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.2757048E-04 (-0.6014772E-06) number of electron 49.9999967 magnetization augmentation part 2.0653704 magnetization Broyden mixing: rms(total) = 0.24876E-03 rms(broyden)= 0.24850E-03 rms(prec ) = 0.31741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1437 7.9368 4.9245 3.0102 2.6387 2.2210 1.8487 1.1483 1.1483 1.1464 1.1464 1.0929 1.0929 0.9396 0.9396 0.9213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3041.38385581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89542511 PAW double counting = 5945.31485669 -5883.88634615 entropy T*S EENTRO = 0.01539638 eigenvalues EBANDS = -567.82269450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34503135 eV energy without entropy = -91.36042773 energy(sigma->0) = -91.35016348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.8805947E-05 (-0.1538729E-06) number of electron 49.9999967 magnetization augmentation part 2.0653704 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.88703573 -Hartree energ DENC = -3041.38001483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89517314 PAW double counting = 5945.02146283 -5883.59292067 entropy T*S EENTRO = 0.01539754 eigenvalues EBANDS = -567.82632509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34504015 eV energy without entropy = -91.36043770 energy(sigma->0) = -91.35017267 -------------------------------------------------------------------------------------------------------- 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 -79.7148 2 -79.7550 3 -79.7341 4 -79.7615 5 -93.1375 6 -93.1545 7 -93.1618 8 -93.1380 9 -39.6855 10 -39.6387 11 -39.6791 12 -39.6457 13 -39.6863 14 -39.7019 15 -40.4439 16 -39.7452 17 -39.6976 18 -40.4408 E-fermi : -5.7116 XC(G=0): -2.5983 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3517 2.00000 2 -23.8425 2.00000 3 -23.8026 2.00000 4 -23.2766 2.00000 5 -14.3353 2.00000 6 -13.1472 2.00000 7 -13.0628 2.00000 8 -11.1288 2.00000 9 -10.2698 2.00000 10 -9.6180 2.00000 11 -9.3529 2.00000 12 -9.2101 2.00000 13 -9.1614 2.00000 14 -9.0926 2.00000 15 -8.7742 2.00000 16 -8.6452 2.00000 17 -8.1733 2.00000 18 -7.6434 2.00000 19 -7.5702 2.00000 20 -7.2669 2.00000 21 -7.0586 2.00000 22 -6.9021 2.00000 23 -6.1799 2.00456 24 -6.1589 2.00692 25 -5.8734 1.98468 26 0.1670 0.00000 27 0.4029 0.00000 28 0.5386 0.00000 29 0.5592 0.00000 30 0.7440 0.00000 31 1.3129 0.00000 32 1.3887 0.00000 33 1.5178 0.00000 34 1.6010 0.00000 35 1.7057 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3521 2.00000 2 -23.8430 2.00000 3 -23.8030 2.00000 4 -23.2771 2.00000 5 -14.3356 2.00000 6 -13.1476 2.00000 7 -13.0630 2.00000 8 -11.1293 2.00000 9 -10.2681 2.00000 10 -9.6200 2.00000 11 -9.3525 2.00000 12 -9.2117 2.00000 13 -9.1620 2.00000 14 -9.0928 2.00000 15 -8.7744 2.00000 16 -8.6455 2.00000 17 -8.1742 2.00000 18 -7.6449 2.00000 19 -7.5706 2.00000 20 -7.2675 2.00000 21 -7.0591 2.00000 22 -6.9031 2.00000 23 -6.1813 2.00443 24 -6.1570 2.00718 25 -5.8792 1.99830 26 0.2940 0.00000 27 0.3624 0.00000 28 0.5072 0.00000 29 0.7226 0.00000 30 0.7363 0.00000 31 1.0017 0.00000 32 1.3737 0.00000 33 1.5949 0.00000 34 1.6685 0.00000 35 1.7003 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3522 2.00000 2 -23.8429 2.00000 3 -23.8029 2.00000 4 -23.2771 2.00000 5 -14.3350 2.00000 6 -13.1488 2.00000 7 -13.0633 2.00000 8 -11.1286 2.00000 9 -10.2360 2.00000 10 -9.6057 2.00000 11 -9.4724 2.00000 12 -9.2797 2.00000 13 -9.1978 2.00000 14 -8.9121 2.00000 15 -8.7502 2.00000 16 -8.6417 2.00000 17 -8.1985 2.00000 18 -7.6433 2.00000 19 -7.5697 2.00000 20 -7.2669 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------------------------------------------------------------------------------------- Total -2.7023251 -2.1896027 -2.6596388 0.0191488 -0.0728229 -0.0911053 in kB -4.3296040 -3.5081317 -4.2612130 0.0306797 -0.1166752 -0.1459669 external PRESSURE = -4.0329829 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.222E-05 -.149E-04 -.342E+02 -.380E+02 -.169E+02 0.362E+02 0.400E+02 0.187E+02 -.188E+01 -.195E+01 -.173E+01 -.540E-04 -.128E-05 0.154E-05 0.235E+02 0.800E+01 0.839E+01 -.263E+02 -.122E+02 -.883E+01 0.273E+01 0.423E+01 0.438E+00 0.764E-04 0.178E-04 0.367E-04 ----------------------------------------------------------------------------------------------- -.218E+01 -.776E+01 -.841E+01 0.249E-13 -.213E-13 0.178E-13 0.216E+01 0.775E+01 0.840E+01 -.253E-03 0.897E-03 -.432E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72373 2.24733 4.93269 -0.033696 0.019651 0.034241 5.91583 4.56437 4.19346 0.041788 -0.095555 -0.007931 3.13674 3.49534 6.75412 0.025441 0.030378 -0.016735 3.73444 5.71145 5.32615 -0.024480 -0.045586 -0.024905 3.31207 2.18965 5.76938 0.011632 -0.082977 -0.066502 6.13649 2.97168 4.51650 -0.026528 -0.105452 0.027074 3.00619 5.13456 6.67877 -0.075315 0.038487 0.067546 5.11569 5.96468 4.47294 -0.062848 -0.019335 0.141746 3.31950 0.97664 6.62171 0.019382 -0.006758 0.065373 2.19783 2.14589 4.78332 -0.009649 0.024473 -0.018699 6.62977 2.30291 3.28820 0.023923 0.023809 -0.039460 7.10229 2.83498 5.64212 0.006674 0.022351 0.008306 1.57509 5.52552 6.59251 -0.017810 -0.025892 0.015287 3.65640 5.68235 7.90000 0.019614 0.008512 -0.013529 3.11556 9.10484 4.73330 -0.000112 -0.002375 -0.007077 4.72628 6.53425 3.17194 -0.027865 0.115996 -0.180880 5.98643 6.86306 5.26517 0.131595 0.103382 0.024035 2.71053 8.47566 4.66830 -0.001746 -0.003110 -0.007888 ----------------------------------------------------------------------------------- total drift: -0.017116 -0.009252 -0.008856 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3450401545 eV energy without entropy= -91.3604376950 energy(sigma->0) = -91.35017267 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.980 0.004 4.218 2 1.234 2.981 0.005 4.220 3 1.238 2.969 0.005 4.212 4 1.235 2.977 0.005 4.217 5 0.672 0.957 0.307 1.937 6 0.671 0.956 0.309 1.937 7 0.673 0.958 0.306 1.938 8 0.674 0.963 0.312 1.949 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 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 0.157 0.001 0.000 0.159 16 0.154 0.001 0.000 0.155 17 0.153 0.001 0.000 0.154 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.75 1.25 26.17 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 152.435 User time (sec): 151.699 System time (sec): 0.736 Elapsed time (sec): 152.582 Maximum memory used (kb): 889844. Average memory used (kb): N/A Minor page faults: 129169 Major page faults: 0 Voluntary context switches: 2521