vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:08:24 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 0.465 0.248 0.487- 6 1.64 5 1.64 2 0.538 0.497 0.412- 6 1.63 8 1.65 3 0.301 0.354 0.677- 5 1.64 7 1.65 4 0.298 0.592 0.570- 18 0.97 7 1.64 5 0.326 0.231 0.572- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.589 0.345 0.443- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.257 0.510 0.707- 14 1.48 13 1.49 4 1.64 3 1.65 8 0.555 0.660 0.399- 17 1.49 15 1.49 16 1.49 2 1.65 9 0.338 0.106 0.652- 5 1.49 10 0.216 0.220 0.472- 5 1.49 11 0.649 0.290 0.318- 6 1.49 12 0.692 0.345 0.552- 6 1.50 13 0.112 0.519 0.736- 7 1.49 14 0.342 0.554 0.820- 7 1.48 15 0.426 0.733 0.417- 8 1.49 16 0.607 0.691 0.262- 8 1.49 17 0.649 0.711 0.503- 8 1.49 18 0.251 0.667 0.532- 4 0.97 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) 0.465252410 0.248184760 0.487065670 0.537906980 0.497165660 0.412118660 0.300716330 0.353564740 0.676968750 0.298209520 0.591896930 0.570306870 0.325792330 0.230647870 0.571849010 0.589388200 0.345101240 0.442722520 0.257343890 0.509638640 0.706656390 0.555006770 0.660339080 0.398889030 0.337874050 0.106162380 0.652038490 0.215516520 0.219815800 0.472312060 0.648617630 0.289529910 0.317941200 0.691947390 0.344958940 0.552078780 0.111586390 0.518814220 0.735719620 0.342198400 0.554300430 0.820003020 0.426132490 0.733261700 0.416503980 0.606628120 0.691384330 0.262419430 0.649198780 0.710570380 0.502988970 0.250769840 0.667180870 0.532475620 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) 0.46525241 0.24818476 0.48706567 0.53790698 0.49716566 0.41211866 0.30071633 0.35356474 0.67696875 0.29820952 0.59189693 0.57030687 0.32579233 0.23064787 0.57184901 0.58938820 0.34510124 0.44272252 0.25734389 0.50963864 0.70665639 0.55500677 0.66033908 0.39888903 0.33787405 0.10616238 0.65203849 0.21551652 0.21981580 0.47231206 0.64861763 0.28952991 0.31794120 0.69194739 0.34495894 0.55207878 0.11158639 0.51881422 0.73571962 0.34219840 0.55430043 0.82000302 0.42613249 0.73326170 0.41650398 0.60662812 0.69138433 0.26241943 0.64919878 0.71057038 0.50298897 0.25076984 0.66718087 0.53247562 position of ions in cartesian coordinates (Angst): 4.65252410 2.48184760 4.87065670 5.37906980 4.97165660 4.12118660 3.00716330 3.53564740 6.76968750 2.98209520 5.91896930 5.70306870 3.25792330 2.30647870 5.71849010 5.89388200 3.45101240 4.42722520 2.57343890 5.09638640 7.06656390 5.55006770 6.60339080 3.98889030 3.37874050 1.06162380 6.52038490 2.15516520 2.19815800 4.72312060 6.48617630 2.89529910 3.17941200 6.91947390 3.44958940 5.52078780 1.11586390 5.18814220 7.35719620 3.42198400 5.54300430 8.20003020 4.26132490 7.33261700 4.16503980 6.06628120 6.91384330 2.62419430 6.49198780 7.10570380 5.02988970 2.50769840 6.67180870 5.32475620 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4063 (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 : 640 total energy-change (2. order) : 0.3639554E+03 (-0.1435640E+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 = 959.87452336 -Hartree energ DENC = -2753.02730372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95954350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00109147 eigenvalues EBANDS = -275.57513898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.95535069 eV energy without entropy = 363.95644216 energy(sigma->0) = 363.95571452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3631585E+03 (-0.3503326E+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 = 959.87452336 -Hartree energ DENC = -2753.02730372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95954350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00592890 eigenvalues EBANDS = -638.74067830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.79683174 eV energy without entropy = 0.79090284 energy(sigma->0) = 0.79485544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9677954E+02 (-0.9646991E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2753.02730372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95954350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01937303 eigenvalues EBANDS = -735.53366554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.98271137 eV energy without entropy = -96.00208440 energy(sigma->0) = -95.98916904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4226953E+01 (-0.4217186E+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 = 959.87452336 -Hartree energ DENC = -2753.02730372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95954350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02437029 eigenvalues EBANDS = -739.76561531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20966389 eV energy without entropy = -100.23403417 energy(sigma->0) = -100.21778732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.7886100E-01 (-0.7883285E-01) number of electron 50.0000055 magnetization augmentation part 2.6864920 magnetization Broyden mixing: rms(total) = 0.22340E+01 rms(broyden)= 0.22329E+01 rms(prec ) = 0.27473E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2753.02730372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95954350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02392430 eigenvalues EBANDS = -739.84403033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28852489 eV energy without entropy = -100.31244919 energy(sigma->0) = -100.29649966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8694759E+01 (-0.3095928E+01) number of electron 50.0000048 magnetization augmentation part 2.1239470 magnetization Broyden mixing: rms(total) = 0.11643E+01 rms(broyden)= 0.11639E+01 rms(prec ) = 0.13014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 1.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2857.22596659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.69445327 PAW double counting = 3116.04729680 -3054.48567035 entropy T*S EENTRO = 0.02809701 eigenvalues EBANDS = -632.16165068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.59376599 eV energy without entropy = -91.62186299 energy(sigma->0) = -91.60313165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8592395E+00 (-0.1791283E+00) number of electron 50.0000046 magnetization augmentation part 2.0377320 magnetization Broyden mixing: rms(total) = 0.48357E+00 rms(broyden)= 0.48351E+00 rms(prec ) = 0.59322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 1.1340 1.4154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2884.50427101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.81080435 PAW double counting = 4746.18671260 -4684.75218814 entropy T*S EENTRO = 0.02649804 eigenvalues EBANDS = -606.01175694 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73452653 eV energy without entropy = -90.76102457 energy(sigma->0) = -90.74335921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4072880E+00 (-0.5625175E-01) number of electron 50.0000047 magnetization augmentation part 2.0592390 magnetization Broyden mixing: rms(total) = 0.16274E+00 rms(broyden)= 0.16272E+00 rms(prec ) = 0.22884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 2.1764 1.1048 1.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2900.60886124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.09025107 PAW double counting = 5488.27359320 -5426.85060527 entropy T*S EENTRO = 0.02694371 eigenvalues EBANDS = -590.76823457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32723855 eV energy without entropy = -90.35418226 energy(sigma->0) = -90.33621979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9496640E-01 (-0.1341992E-01) number of electron 50.0000047 magnetization augmentation part 2.0630725 magnetization Broyden mixing: rms(total) = 0.43719E-01 rms(broyden)= 0.43697E-01 rms(prec ) = 0.92078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4947 2.3660 1.1174 1.1174 1.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2916.89511485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09397003 PAW double counting = 5779.81473469 -5718.44533257 entropy T*S EENTRO = 0.02677789 eigenvalues EBANDS = -575.33698189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23227214 eV energy without entropy = -90.25905004 energy(sigma->0) = -90.24119811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.9000254E-02 (-0.4841165E-02) number of electron 50.0000046 magnetization augmentation part 2.0519094 magnetization Broyden mixing: rms(total) = 0.34138E-01 rms(broyden)= 0.34123E-01 rms(prec ) = 0.60361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5520 2.2726 2.2726 0.9301 1.1422 1.1422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2925.94851072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46882949 PAW double counting = 5819.51845899 -5758.16407610 entropy T*S EENTRO = 0.02690914 eigenvalues EBANDS = -566.63455725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22327189 eV energy without entropy = -90.25018103 energy(sigma->0) = -90.23224160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4618395E-02 (-0.8970670E-03) number of electron 50.0000046 magnetization augmentation part 2.0565845 magnetization Broyden mixing: rms(total) = 0.12532E-01 rms(broyden)= 0.12522E-01 rms(prec ) = 0.33868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5304 2.4570 2.4570 1.1665 1.1665 0.9676 0.9676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2927.46542510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41151485 PAW double counting = 5754.83627632 -5693.44022460 entropy T*S EENTRO = 0.02648513 eigenvalues EBANDS = -565.10619143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22789028 eV energy without entropy = -90.25437542 energy(sigma->0) = -90.23671866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2656789E-02 (-0.4730949E-03) number of electron 50.0000047 magnetization augmentation part 2.0584316 magnetization Broyden mixing: rms(total) = 0.13978E-01 rms(broyden)= 0.13974E-01 rms(prec ) = 0.25846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 2.7779 2.5579 1.1451 1.1451 0.9391 0.9891 0.9891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2930.03947221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48427471 PAW double counting = 5754.60047845 -5693.19534802 entropy T*S EENTRO = 0.02672203 eigenvalues EBANDS = -562.61687659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23054707 eV energy without entropy = -90.25726910 energy(sigma->0) = -90.23945442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2824191E-02 (-0.2091898E-03) number of electron 50.0000046 magnetization augmentation part 2.0557592 magnetization Broyden mixing: rms(total) = 0.71595E-02 rms(broyden)= 0.71547E-02 rms(prec ) = 0.15616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6628 3.5339 2.3567 2.3567 1.1150 1.1150 0.9472 0.9390 0.9390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2931.62352615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51814379 PAW double counting = 5754.06659325 -5692.66128085 entropy T*S EENTRO = 0.02685070 eigenvalues EBANDS = -561.06982656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23337126 eV energy without entropy = -90.26022197 energy(sigma->0) = -90.24232150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4353033E-02 (-0.1269665E-03) number of electron 50.0000046 magnetization augmentation part 2.0548924 magnetization Broyden mixing: rms(total) = 0.59725E-02 rms(broyden)= 0.59709E-02 rms(prec ) = 0.94765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7665 4.6780 2.4714 2.4714 1.1877 1.1877 1.0829 0.9085 0.9556 0.9556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2933.18330978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54960873 PAW double counting = 5760.61026703 -5699.20155553 entropy T*S EENTRO = 0.02682110 eigenvalues EBANDS = -559.54923040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23772430 eV energy without entropy = -90.26454540 energy(sigma->0) = -90.24666466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2385153E-02 (-0.3286073E-04) number of electron 50.0000046 magnetization augmentation part 2.0551018 magnetization Broyden mixing: rms(total) = 0.28971E-02 rms(broyden)= 0.28965E-02 rms(prec ) = 0.50895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8264 5.5609 2.6603 2.3240 1.6403 0.9940 0.9940 1.1101 1.1101 0.9353 0.9353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2933.45077696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54249457 PAW double counting = 5753.63340207 -5692.22515965 entropy T*S EENTRO = 0.02682892 eigenvalues EBANDS = -559.27657297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24010945 eV energy without entropy = -90.26693837 energy(sigma->0) = -90.24905242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1579747E-02 (-0.3889864E-04) number of electron 50.0000046 magnetization augmentation part 2.0560767 magnetization Broyden mixing: rms(total) = 0.30213E-02 rms(broyden)= 0.30188E-02 rms(prec ) = 0.43409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8287 5.9716 2.8565 2.1132 1.9709 1.0185 1.0185 1.1742 1.1742 0.9634 0.9270 0.9270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2933.35651142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52888484 PAW double counting = 5749.97460374 -5688.56471189 entropy T*S EENTRO = 0.02677986 eigenvalues EBANDS = -559.36040890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24168920 eV energy without entropy = -90.26846906 energy(sigma->0) = -90.25061582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.8185783E-03 (-0.1554096E-04) number of electron 50.0000046 magnetization augmentation part 2.0561762 magnetization Broyden mixing: rms(total) = 0.16766E-02 rms(broyden)= 0.16757E-02 rms(prec ) = 0.24045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8209 6.2759 2.9639 2.2522 2.2522 1.0219 1.0219 1.1902 1.1902 1.0828 0.8882 0.8556 0.8556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2933.32392181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52474559 PAW double counting = 5751.35770570 -5689.94774836 entropy T*S EENTRO = 0.02678138 eigenvalues EBANDS = -559.38974485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24250777 eV energy without entropy = -90.26928916 energy(sigma->0) = -90.25143490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2951459E-03 (-0.4379879E-05) number of electron 50.0000046 magnetization augmentation part 2.0560035 magnetization Broyden mixing: rms(total) = 0.11263E-02 rms(broyden)= 0.11259E-02 rms(prec ) = 0.15922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8957 6.8844 3.6071 2.4911 2.3083 1.4854 1.0930 1.0930 0.9414 0.9414 0.9732 0.9732 0.9262 0.9262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2933.36323781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52638224 PAW double counting = 5753.27389778 -5691.86444664 entropy T*S EENTRO = 0.02679880 eigenvalues EBANDS = -559.35187185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24280292 eV energy without entropy = -90.26960172 energy(sigma->0) = -90.25173585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) :-0.1812198E-03 (-0.3008977E-05) number of electron 50.0000046 magnetization augmentation part 2.0557174 magnetization Broyden mixing: rms(total) = 0.38542E-03 rms(broyden)= 0.38436E-03 rms(prec ) = 0.62319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9265 7.2266 4.0730 2.5698 2.2992 1.6045 1.2026 1.1572 1.1572 0.9222 0.9222 0.9762 0.9762 0.9421 0.9421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2933.40416246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52852474 PAW double counting = 5754.61525254 -5693.20634016 entropy T*S EENTRO = 0.02680375 eigenvalues EBANDS = -559.31273711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24298414 eV energy without entropy = -90.26978789 energy(sigma->0) = -90.25191872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.1060080E-03 (-0.9818335E-06) number of electron 50.0000046 magnetization augmentation part 2.0556804 magnetization Broyden mixing: rms(total) = 0.26624E-03 rms(broyden)= 0.26610E-03 rms(prec ) = 0.39086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9860 7.6380 4.5215 2.7647 2.3385 2.1606 1.4489 0.9488 0.9488 0.9877 0.9877 1.0978 1.0978 0.9718 0.9718 0.9053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2933.39962841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52847162 PAW double counting = 5754.51422736 -5693.10522796 entropy T*S EENTRO = 0.02680197 eigenvalues EBANDS = -559.31740928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24309015 eV energy without entropy = -90.26989212 energy(sigma->0) = -90.25202414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.4994365E-04 (-0.8051778E-06) number of electron 50.0000046 magnetization augmentation part 2.0556795 magnetization Broyden mixing: rms(total) = 0.26919E-03 rms(broyden)= 0.26912E-03 rms(prec ) = 0.34779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9348 7.6934 4.6663 2.7559 2.3843 2.2256 1.4379 0.9718 0.9718 0.9923 0.9923 1.0985 1.0985 0.9999 0.9999 0.8960 0.7717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2933.39185802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52832782 PAW double counting = 5754.28282542 -5692.87375471 entropy T*S EENTRO = 0.02680221 eigenvalues EBANDS = -559.32515737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24314009 eV energy without entropy = -90.26994230 energy(sigma->0) = -90.25207416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.6599082E-05 (-0.1461273E-06) number of electron 50.0000046 magnetization augmentation part 2.0556795 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.87452336 -Hartree energ DENC = -2933.38781708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52813121 PAW double counting = 5754.16018422 -5692.75108005 entropy T*S EENTRO = 0.02680265 eigenvalues EBANDS = -559.32904221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24314669 eV energy without entropy = -90.26994934 energy(sigma->0) = -90.25208091 -------------------------------------------------------------------------------------------------------- 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 -79.6848 2 -79.6179 3 -79.5260 4 -79.5307 5 -93.0498 6 -93.0878 7 -92.9019 8 -92.6501 9 -39.5930 10 -39.6069 11 -39.5976 12 -39.6089 13 -39.5385 14 -39.3728 15 -39.5910 16 -39.5468 17 -39.5958 18 -43.9836 E-fermi : -5.6941 XC(G=0): -2.6481 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1726 2.00000 2 -23.9308 2.00000 3 -23.5727 2.00000 4 -23.2601 2.00000 5 -14.0921 2.00000 6 -13.4224 2.00000 7 -12.6239 2.00000 8 -11.4980 2.00000 9 -10.4431 2.00000 10 -9.8485 2.00000 11 -9.3476 2.00000 12 -9.2576 2.00000 13 -8.8237 2.00000 14 -8.7360 2.00000 15 -8.3488 2.00000 16 -8.0838 2.00000 17 -7.8194 2.00000 18 -7.2136 2.00000 19 -7.1687 2.00000 20 -6.9900 2.00000 21 -6.7063 2.00000 22 -6.3693 2.00002 23 -6.1695 2.00394 24 -5.9160 2.06615 25 -5.8365 1.92795 26 -0.0456 0.00000 27 0.2081 0.00000 28 0.5092 0.00000 29 0.6501 0.00000 30 0.9585 0.00000 31 1.1763 0.00000 32 1.4078 0.00000 33 1.5237 0.00000 34 1.5999 0.00000 35 1.7859 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1732 2.00000 2 -23.9312 2.00000 3 -23.5732 2.00000 4 -23.2606 2.00000 5 -14.0923 2.00000 6 -13.4227 2.00000 7 -12.6243 2.00000 8 -11.4988 2.00000 9 -10.4420 2.00000 10 -9.8491 2.00000 11 -9.3508 2.00000 12 -9.2575 2.00000 13 -8.8234 2.00000 14 -8.7352 2.00000 15 -8.3492 2.00000 16 -8.0849 2.00000 17 -7.8202 2.00000 18 -7.2138 2.00000 19 -7.1695 2.00000 20 -6.9921 2.00000 21 -6.7068 2.00000 22 -6.3713 2.00002 23 -6.1703 2.00388 24 -5.9132 2.06481 25 -5.8412 1.94337 26 0.1397 0.00000 27 0.2713 0.00000 28 0.5014 0.00000 29 0.5824 0.00000 30 0.8654 0.00000 31 1.0208 0.00000 32 1.2983 0.00000 33 1.4225 0.00000 34 1.6142 0.00000 35 1.7241 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-3124.31662 -935.77267 41.71519 219.45367 1096.13763 n-local 15.60702 15.45202 16.68734 -0.56762 -0.08212 0.47796 augment 7.94563 6.29466 7.92402 0.63546 0.60349 0.21203 Kinetic 758.99685 716.35802 761.44175 8.62426 10.48365 8.65616 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4386529 -3.1271843 -2.6464394 0.4622851 -0.4097761 -0.6750457 in kB -3.9071544 -5.0103038 -4.2400653 0.7406628 -0.6565341 -1.0815429 external PRESSURE = -4.3858412 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 ----------------------------------------------------------------------------------------------- -.481E+02 0.176E+03 0.655E+02 0.506E+02 -.192E+03 -.733E+02 -.254E+01 0.160E+02 0.780E+01 0.487E-03 -.112E-02 -.354E-03 -.528E+02 -.514E+02 0.101E+03 0.390E+02 0.495E+02 -.105E+03 0.139E+02 0.191E+01 0.365E+01 0.535E-03 0.162E-03 0.590E-04 0.649E+02 0.804E+02 -.165E+03 -.609E+02 -.862E+02 0.180E+03 -.408E+01 0.567E+01 -.152E+02 -.917E-04 -.334E-03 0.407E-03 0.521E+02 -.132E+03 0.356E+02 -.233E+02 0.116E+03 -.472E+02 -.288E+02 0.158E+02 0.115E+02 0.442E-03 0.727E-04 0.128E-03 0.975E+02 0.149E+03 0.795E+00 -.998E+02 -.152E+03 -.102E+01 0.224E+01 0.280E+01 0.301E+00 0.108E-03 0.539E-04 0.255E-03 -.163E+03 0.637E+02 0.393E+02 0.166E+03 -.647E+02 -.398E+02 -.362E+01 0.109E+01 0.497E+00 0.182E-03 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-0.092003 3.25792 2.30648 5.71849 -0.032039 -0.000298 0.075399 5.89388 3.45101 4.42723 0.201591 0.060911 -0.044747 2.57344 5.09639 7.06656 0.141171 -0.200030 -0.051447 5.55007 6.60339 3.98889 -0.035853 0.107892 -0.005395 3.37874 1.06162 6.52038 -0.006651 -0.034495 0.014357 2.15517 2.19816 4.72312 -0.061458 0.053437 0.026813 6.48618 2.89530 3.17941 -0.050150 -0.042711 -0.005449 6.91947 3.44959 5.52079 -0.111608 0.079244 -0.038770 1.11586 5.18814 7.35720 -0.013751 0.009652 0.018978 3.42198 5.54300 8.20003 -0.086472 0.026207 0.073118 4.26132 7.33262 4.16504 0.081470 -0.068611 -0.153863 6.06628 6.91384 2.62419 0.086228 -0.006753 -0.007118 6.49199 7.10570 5.02989 0.081069 -0.016937 0.001896 2.50770 6.67181 5.32476 -0.119282 -0.048981 0.157153 ----------------------------------------------------------------------------------- total drift: 0.019667 0.007651 -0.008885 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2431466911 eV energy without entropy= -90.2699493432 energy(sigma->0) = -90.25208091 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.005 4.218 2 1.231 2.981 0.004 4.216 3 1.234 2.980 0.005 4.218 4 1.240 2.965 0.010 4.215 5 0.670 0.957 0.311 1.938 6 0.668 0.958 0.313 1.939 7 0.673 0.961 0.303 1.938 8 0.685 0.975 0.205 1.865 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.151 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.77 1.16 26.08 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.138 User time (sec): 158.294 System time (sec): 0.844 Elapsed time (sec): 159.246 Maximum memory used (kb): 889576. Average memory used (kb): N/A Minor page faults: 177670 Major page faults: 0 Voluntary context switches: 2401