vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:00:12 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 0.471 0.219 0.489- 5 1.64 6 1.64 2 0.552 0.457 0.400- 8 1.64 6 1.64 3 0.331 0.358 0.672- 7 1.63 5 1.64 4 0.365 0.587 0.542- 7 1.62 8 1.66 5 0.334 0.222 0.579- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.601 0.306 0.443- 11 1.48 12 1.48 2 1.64 1 1.64 7 0.297 0.518 0.672- 14 1.49 13 1.49 4 1.62 3 1.63 8 0.504 0.605 0.452- 16 1.49 17 1.50 2 1.64 4 1.66 9 0.336 0.107 0.671- 5 1.48 10 0.217 0.221 0.488- 5 1.48 11 0.662 0.238 0.327- 6 1.48 12 0.698 0.319 0.554- 6 1.48 13 0.149 0.532 0.674- 7 1.49 14 0.347 0.569 0.802- 7 1.49 15 0.332 0.837 0.414- 16 0.489 0.679 0.323- 8 1.49 17 0.605 0.673 0.538- 8 1.50 18 0.319 0.824 0.490- 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) 0.470503000 0.218713190 0.488561830 0.552403490 0.457032210 0.400463560 0.331444050 0.358003750 0.671625340 0.365287470 0.587458220 0.542184490 0.334336440 0.222426230 0.579175260 0.601074980 0.306466290 0.442722630 0.297133900 0.517822630 0.672000580 0.503805520 0.604837690 0.451581590 0.335613780 0.107029260 0.671487610 0.217089800 0.221362890 0.488138280 0.661839420 0.237501880 0.327005150 0.698128220 0.318636670 0.554374740 0.149043840 0.532369140 0.674425600 0.346507130 0.569451420 0.802481460 0.332274260 0.837270760 0.413562140 0.489283090 0.678542650 0.323239740 0.605139370 0.673128490 0.538303890 0.319178390 0.824464590 0.489724120 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) 0.47050300 0.21871319 0.48856183 0.55240349 0.45703221 0.40046356 0.33144405 0.35800375 0.67162534 0.36528747 0.58745822 0.54218449 0.33433644 0.22242623 0.57917526 0.60107498 0.30646629 0.44272263 0.29713390 0.51782263 0.67200058 0.50380552 0.60483769 0.45158159 0.33561378 0.10702926 0.67148761 0.21708980 0.22136289 0.48813828 0.66183942 0.23750188 0.32700515 0.69812822 0.31863667 0.55437474 0.14904384 0.53236914 0.67442560 0.34650713 0.56945142 0.80248146 0.33227426 0.83727076 0.41356214 0.48928309 0.67854265 0.32323974 0.60513937 0.67312849 0.53830389 0.31917839 0.82446459 0.48972412 position of ions in cartesian coordinates (Angst): 4.70503000 2.18713190 4.88561830 5.52403490 4.57032210 4.00463560 3.31444050 3.58003750 6.71625340 3.65287470 5.87458220 5.42184490 3.34336440 2.22426230 5.79175260 6.01074980 3.06466290 4.42722630 2.97133900 5.17822630 6.72000580 5.03805520 6.04837690 4.51581590 3.35613780 1.07029260 6.71487610 2.17089800 2.21362890 4.88138280 6.61839420 2.37501880 3.27005150 6.98128220 3.18636670 5.54374740 1.49043840 5.32369140 6.74425600 3.46507130 5.69451420 8.02481460 3.32274260 8.37270760 4.13562140 4.89283090 6.78542650 3.23239740 6.05139370 6.73128490 5.38303890 3.19178390 8.24464590 4.89724120 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 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) : 0.3768985E+03 (-0.1428563E+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 = 1113.62408046 -Hartree energ DENC = -2903.09975644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27434087 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00957509 eigenvalues EBANDS = -266.63460148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.89845649 eV energy without entropy = 376.88888140 energy(sigma->0) = 376.89526479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3730916E+03 (-0.3592938E+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 = 1113.62408046 -Hartree energ DENC = -2903.09975644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27434087 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00488980 eigenvalues EBANDS = -639.72152343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.80684925 eV energy without entropy = 3.80195945 energy(sigma->0) = 3.80521932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1003468E+03 (-0.1000209E+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 = 1113.62408046 -Hartree energ DENC = -2903.09975644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27434087 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01528373 eigenvalues EBANDS = -740.07871703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.53995043 eV energy without entropy = -96.55523416 energy(sigma->0) = -96.54504501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4486790E+01 (-0.4475958E+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 = 1113.62408046 -Hartree energ DENC = -2903.09975644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27434087 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01928622 eigenvalues EBANDS = -744.56950916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.02674006 eV energy without entropy = -101.04602628 energy(sigma->0) = -101.03316880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8682931E-01 (-0.8679562E-01) number of electron 50.0000145 magnetization augmentation part 2.7028108 magnetization Broyden mixing: rms(total) = 0.22829E+01 rms(broyden)= 0.22820E+01 rms(prec ) = 0.27834E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -2903.09975644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27434087 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01891266 eigenvalues EBANDS = -744.65596491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.11356937 eV energy without entropy = -101.13248203 energy(sigma->0) = -101.11987359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8665157E+01 (-0.3072399E+01) number of electron 50.0000121 magnetization augmentation part 2.1367786 magnetization Broyden mixing: rms(total) = 0.11931E+01 rms(broyden)= 0.11928E+01 rms(prec ) = 0.13247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1994 1.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3005.21951208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.07637135 PAW double counting = 3180.75258748 -3119.15632118 entropy T*S EENTRO = 0.02018717 eigenvalues EBANDS = -639.18095696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.44841256 eV energy without entropy = -92.46859973 energy(sigma->0) = -92.45514162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8664943E+00 (-0.1679514E+00) number of electron 50.0000118 magnetization augmentation part 2.0482745 magnetization Broyden mixing: rms(total) = 0.48012E+00 rms(broyden)= 0.48005E+00 rms(prec ) = 0.58382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 1.1172 1.4432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3032.34458782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.26940859 PAW double counting = 4938.00441442 -4876.54785214 entropy T*S EENTRO = 0.01807629 eigenvalues EBANDS = -613.24060926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.58191826 eV energy without entropy = -91.59999455 energy(sigma->0) = -91.58794369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3754031E+00 (-0.5397181E-01) number of electron 50.0000119 magnetization augmentation part 2.0679339 magnetization Broyden mixing: rms(total) = 0.16318E+00 rms(broyden)= 0.16317E+00 rms(prec ) = 0.22269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1957 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3048.08287692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.55542576 PAW double counting = 5720.73009386 -5659.28529711 entropy T*S EENTRO = 0.01657773 eigenvalues EBANDS = -598.39967009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20651512 eV energy without entropy = -91.22309285 energy(sigma->0) = -91.21204103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8322043E-01 (-0.1302448E-01) number of electron 50.0000119 magnetization augmentation part 2.0706262 magnetization Broyden mixing: rms(total) = 0.42126E-01 rms(broyden)= 0.42103E-01 rms(prec ) = 0.86196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 2.4294 1.1010 1.1010 1.6470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3063.92324741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54881108 PAW double counting = 6034.78195342 -5973.39084900 entropy T*S EENTRO = 0.01663405 eigenvalues EBANDS = -583.41582848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12329469 eV energy without entropy = -91.13992874 energy(sigma->0) = -91.12883937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.9306430E-02 (-0.4458273E-02) number of electron 50.0000119 magnetization augmentation part 2.0601058 magnetization Broyden mixing: rms(total) = 0.30297E-01 rms(broyden)= 0.30285E-01 rms(prec ) = 0.53829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6421 2.4734 2.4734 0.9459 1.1589 1.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3073.80890718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93498351 PAW double counting = 6055.58557288 -5994.21034152 entropy T*S EENTRO = 0.01705869 eigenvalues EBANDS = -573.89158629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.11398826 eV energy without entropy = -91.13104695 energy(sigma->0) = -91.11967449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4433541E-02 (-0.1196931E-02) number of electron 50.0000119 magnetization augmentation part 2.0668343 magnetization Broyden mixing: rms(total) = 0.13755E-01 rms(broyden)= 0.13747E-01 rms(prec ) = 0.29752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6303 2.7285 2.2450 1.5551 0.9370 1.1580 1.1580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3075.30126828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85104333 PAW double counting = 5972.43749072 -5911.01555850 entropy T*S EENTRO = 0.01697948 eigenvalues EBANDS = -572.36634020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.11842180 eV energy without entropy = -91.13540128 energy(sigma->0) = -91.12408163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2941484E-02 (-0.2522919E-03) number of electron 50.0000119 magnetization augmentation part 2.0675835 magnetization Broyden mixing: rms(total) = 0.11781E-01 rms(broyden)= 0.11780E-01 rms(prec ) = 0.20498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7682 3.5243 2.5458 1.9924 0.9556 1.0411 1.1593 1.1593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3078.07055809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93869209 PAW double counting = 5986.32342274 -5924.89742093 entropy T*S EENTRO = 0.01695651 eigenvalues EBANDS = -569.69168725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12136328 eV energy without entropy = -91.13831979 energy(sigma->0) = -91.12701545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.4111643E-02 (-0.2058485E-03) number of electron 50.0000119 magnetization augmentation part 2.0643785 magnetization Broyden mixing: rms(total) = 0.46312E-02 rms(broyden)= 0.46261E-02 rms(prec ) = 0.91293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8062 4.1590 2.4914 2.2112 0.9543 1.2218 1.1197 1.1462 1.1462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3080.05851407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97123436 PAW double counting = 5991.98078832 -5930.55688617 entropy T*S EENTRO = 0.01697490 eigenvalues EBANDS = -567.73830391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12547493 eV energy without entropy = -91.14244983 energy(sigma->0) = -91.13113323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2712613E-02 (-0.4114384E-04) number of electron 50.0000119 magnetization augmentation part 2.0647622 magnetization Broyden mixing: rms(total) = 0.27760E-02 rms(broyden)= 0.27750E-02 rms(prec ) = 0.54547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9807 5.7018 2.7040 2.4941 1.4945 0.9222 1.1234 1.1234 1.1313 1.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3080.51845528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97173568 PAW double counting = 5993.65628847 -5932.23126692 entropy T*S EENTRO = 0.01694216 eigenvalues EBANDS = -567.28266331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12818754 eV energy without entropy = -91.14512970 energy(sigma->0) = -91.13383493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2365762E-02 (-0.2326163E-04) number of electron 50.0000119 magnetization augmentation part 2.0644276 magnetization Broyden mixing: rms(total) = 0.27213E-02 rms(broyden)= 0.27208E-02 rms(prec ) = 0.39033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9465 6.0880 2.7383 2.3615 1.8202 1.1749 1.1749 0.9415 0.9415 1.1120 1.1120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3080.80926476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97503319 PAW double counting = 5995.83061321 -5934.40812206 entropy T*S EENTRO = 0.01692667 eigenvalues EBANDS = -566.99497121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13055330 eV energy without entropy = -91.14747997 energy(sigma->0) = -91.13619553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9242015E-03 (-0.1324521E-04) number of electron 50.0000119 magnetization augmentation part 2.0651740 magnetization Broyden mixing: rms(total) = 0.94965E-03 rms(broyden)= 0.94834E-03 rms(prec ) = 0.17929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0488 6.9394 3.2321 2.4720 2.0968 1.1337 1.1337 1.3297 0.9424 0.9424 1.1572 1.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3080.64912245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96202005 PAW double counting = 5989.41756346 -5927.99272046 entropy T*S EENTRO = 0.01691197 eigenvalues EBANDS = -567.14536172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13147750 eV energy without entropy = -91.14838947 energy(sigma->0) = -91.13711483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.5687653E-03 (-0.4947285E-05) number of electron 50.0000119 magnetization augmentation part 2.0653222 magnetization Broyden mixing: rms(total) = 0.11985E-02 rms(broyden)= 0.11983E-02 rms(prec ) = 0.15488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1057 7.2911 3.7681 2.5160 2.5160 1.7394 1.1683 1.1683 1.1045 1.1045 0.9118 0.9902 0.9902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3080.61405734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95968737 PAW double counting = 5989.56762172 -5928.14255750 entropy T*S EENTRO = 0.01690207 eigenvalues EBANDS = -567.17887424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13204627 eV energy without entropy = -91.14894834 energy(sigma->0) = -91.13768029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2083360E-03 (-0.2438553E-05) number of electron 50.0000119 magnetization augmentation part 2.0651605 magnetization Broyden mixing: rms(total) = 0.58657E-03 rms(broyden)= 0.58641E-03 rms(prec ) = 0.73956E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1120 7.5483 4.3261 2.6644 2.4417 1.8419 1.1076 1.1076 1.1652 1.1652 1.1035 1.1035 0.9406 0.9406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3080.61197084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96036548 PAW double counting = 5990.49398558 -5929.06916783 entropy T*S EENTRO = 0.01690508 eigenvalues EBANDS = -567.18160372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13225461 eV energy without entropy = -91.14915968 energy(sigma->0) = -91.13788963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4126036E-04 (-0.8374468E-06) number of electron 50.0000119 magnetization augmentation part 2.0649545 magnetization Broyden mixing: rms(total) = 0.24376E-03 rms(broyden)= 0.24335E-03 rms(prec ) = 0.34395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0359 7.6262 4.3785 2.6642 2.4423 1.7843 1.1738 1.1738 1.1587 1.1587 1.0622 1.0622 0.9456 0.9357 0.9357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3080.63966982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96217750 PAW double counting = 5991.52838364 -5930.10394021 entropy T*S EENTRO = 0.01690759 eigenvalues EBANDS = -567.15538621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13229587 eV energy without entropy = -91.14920345 energy(sigma->0) = -91.13793173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.1804332E-04 (-0.2509295E-06) number of electron 50.0000119 magnetization augmentation part 2.0649470 magnetization Broyden mixing: rms(total) = 0.16789E-03 rms(broyden)= 0.16778E-03 rms(prec ) = 0.24105E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1040 7.8698 4.8173 2.7715 2.7715 1.8954 1.8954 1.0753 1.0753 1.1769 1.1769 1.1294 1.1294 0.9147 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3080.63266796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96174748 PAW double counting = 5991.20586861 -5929.78133782 entropy T*S EENTRO = 0.01690736 eigenvalues EBANDS = -567.16206323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13231391 eV energy without entropy = -91.14922126 energy(sigma->0) = -91.13794969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.2173282E-04 (-0.3058473E-06) number of electron 50.0000119 magnetization augmentation part 2.0649635 magnetization Broyden mixing: rms(total) = 0.16218E-03 rms(broyden)= 0.16215E-03 rms(prec ) = 0.20434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0690 7.9512 4.9719 3.0264 2.6245 2.2161 1.8378 1.1013 1.1013 1.1303 1.1303 1.0936 1.0936 0.9307 0.9307 0.9822 0.9822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3080.62955155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96167422 PAW double counting = 5991.19090598 -5929.76637287 entropy T*S EENTRO = 0.01690746 eigenvalues EBANDS = -567.16513054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13233564 eV energy without entropy = -91.14924311 energy(sigma->0) = -91.13797146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1519496E-05 (-0.4724631E-07) number of electron 50.0000119 magnetization augmentation part 2.0649635 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.62408046 -Hartree energ DENC = -3080.63282467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96187066 PAW double counting = 5991.29270039 -5929.86820612 entropy T*S EENTRO = 0.01690756 eigenvalues EBANDS = -567.16201663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13233716 eV energy without entropy = -91.14924472 energy(sigma->0) = -91.13797302 -------------------------------------------------------------------------------------------------------- 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 -79.6578 2 -79.7280 3 -79.6422 4 -79.8608 5 -93.0644 6 -93.0883 7 -93.0721 8 -93.2876 9 -39.6798 10 -39.6805 11 -39.7215 12 -39.6391 13 -39.5824 14 -39.5654 15 -40.2583 16 -39.7674 17 -39.7253 18 -40.2837 E-fermi : -5.7404 XC(G=0): -2.5865 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3986 2.00000 2 -23.8719 2.00000 3 -23.7996 2.00000 4 -23.2523 2.00000 5 -14.3127 2.00000 6 -13.0761 2.00000 7 -13.0319 2.00000 8 -11.0523 2.00000 9 -10.3780 2.00000 10 -9.7663 2.00000 11 -9.5439 2.00000 12 -9.2477 2.00000 13 -9.2010 2.00000 14 -8.9421 2.00000 15 -8.6918 2.00000 16 -8.4691 2.00000 17 -8.1325 2.00000 18 -7.6923 2.00000 19 -7.5813 2.00000 20 -7.1512 2.00000 21 -6.9050 2.00000 22 -6.7841 2.00000 23 -6.2396 2.00236 24 -6.1451 2.01479 25 -5.8993 1.97739 26 0.1912 0.00000 27 0.3597 0.00000 28 0.4877 0.00000 29 0.6150 0.00000 30 0.7289 0.00000 31 1.3115 0.00000 32 1.3662 0.00000 33 1.4686 0.00000 34 1.5345 0.00000 35 1.7363 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3990 2.00000 2 -23.8723 2.00000 3 -23.8002 2.00000 4 -23.2528 2.00000 5 -14.3129 2.00000 6 -13.0765 2.00000 7 -13.0323 2.00000 8 -11.0529 2.00000 9 -10.3767 2.00000 10 -9.7680 2.00000 11 -9.5438 2.00000 12 -9.2489 2.00000 13 -9.2016 2.00000 14 -8.9422 2.00000 15 -8.6919 2.00000 16 -8.4697 2.00000 17 -8.1330 2.00000 18 -7.6932 2.00000 19 -7.5822 2.00000 20 -7.1525 2.00000 21 -6.9060 2.00000 22 -6.7853 2.00000 23 -6.2394 2.00237 24 -6.1412 2.01578 25 -5.9071 1.99625 26 0.3033 0.00000 27 0.3718 0.00000 28 0.5384 0.00000 29 0.6565 0.00000 30 0.7178 0.00000 31 0.9454 0.00000 32 1.3580 0.00000 33 1.4529 0.00000 34 1.6834 0.00000 35 1.7482 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.354E+02 0.196E+03 0.647E+02 0.366E+02 -.214E+03 -.738E+02 -.103E+01 0.175E+02 0.901E+01 0.152E-03 -.200E-03 -.400E-04 -.113E+03 -.409E+02 0.172E+03 0.113E+03 0.416E+02 -.191E+03 0.573E+00 -.656E+00 0.191E+02 0.143E-03 0.168E-03 -.508E-03 0.662E+02 0.616E+02 -.192E+03 -.600E+02 -.668E+02 0.210E+03 -.611E+01 0.489E+01 -.182E+02 -.115E-03 -.670E-04 0.460E-03 0.963E+02 -.158E+03 0.177E+02 -.108E+03 0.169E+03 -.272E+02 0.121E+02 -.983E+01 0.884E+01 0.131E-03 0.257E-03 0.119E-03 0.119E+03 0.144E+03 -.202E+02 -.121E+03 -.146E+03 0.204E+02 0.227E+01 0.192E+01 -.452E-01 0.208E-05 0.145E-03 0.224E-03 -.174E+03 0.759E+02 0.412E+02 0.178E+03 -.768E+02 -.407E+02 -.316E+01 0.802E+00 -.415E+00 -.151E-03 0.415E-03 -.159E-03 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--------------------------------------------------- free energy TOTEN = -91.1323371610 eV energy without entropy= -91.1492447233 energy(sigma->0) = -91.13797302 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 0.005 4.221 2 1.236 2.979 0.005 4.220 3 1.237 2.979 0.005 4.221 4 1.234 2.977 0.005 4.216 5 0.674 0.966 0.312 1.952 6 0.673 0.966 0.312 1.951 7 0.672 0.972 0.320 1.965 8 0.671 0.945 0.298 1.914 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.151 0.001 0.000 0.152 -------------------------------------------------- tot 9.16 15.77 1.26 26.19 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 156.993 User time (sec): 156.141 System time (sec): 0.852 Elapsed time (sec): 157.375 Maximum memory used (kb): 888804. Average memory used (kb): N/A Minor page faults: 145541 Major page faults: 0 Voluntary context switches: 3740