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 22:31:27 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.220 0.483- 5 1.63 6 1.64 2 0.548 0.462 0.400- 6 1.63 8 1.65 3 0.334 0.356 0.671- 7 1.64 5 1.64 4 0.364 0.590 0.550- 7 1.65 8 1.68 5 0.332 0.226 0.571- 9 1.47 10 1.48 1 1.63 3 1.64 6 0.599 0.313 0.442- 11 1.47 12 1.48 2 1.63 1 1.64 7 0.297 0.515 0.680- 14 1.49 13 1.50 3 1.64 4 1.65 8 0.501 0.611 0.454- 16 1.49 17 1.51 2 1.65 4 1.68 9 0.329 0.109 0.660- 5 1.47 10 0.216 0.234 0.480- 5 1.48 11 0.663 0.250 0.326- 6 1.47 12 0.694 0.330 0.555- 6 1.48 13 0.148 0.534 0.681- 7 1.50 14 0.350 0.569 0.809- 7 1.49 15 0.344 0.809 0.417- 18 0.75 16 0.490 0.683 0.324- 8 1.49 17 0.601 0.681 0.542- 8 1.51 18 0.330 0.781 0.485- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.469547740 0.220157320 0.482674170 0.548104050 0.462199320 0.400384200 0.333756920 0.356070050 0.671287870 0.364373930 0.590004740 0.549551690 0.332370530 0.225720230 0.571109880 0.598807470 0.313166680 0.442344760 0.297062580 0.515323170 0.679984120 0.501223260 0.610747510 0.453782650 0.329074890 0.108544330 0.659636680 0.215627230 0.233943390 0.479921350 0.663375590 0.249806030 0.326013170 0.693502090 0.329832880 0.555137250 0.148496840 0.533734630 0.681409010 0.349878810 0.569365380 0.808790630 0.344016280 0.808689890 0.417445080 0.490233980 0.683231810 0.324263270 0.601062250 0.681447250 0.542238350 0.329571690 0.780533350 0.485083860 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) 0.46954774 0.22015732 0.48267417 0.54810405 0.46219932 0.40038420 0.33375692 0.35607005 0.67128787 0.36437393 0.59000474 0.54955169 0.33237053 0.22572023 0.57110988 0.59880747 0.31316668 0.44234476 0.29706258 0.51532317 0.67998412 0.50122326 0.61074751 0.45378265 0.32907489 0.10854433 0.65963668 0.21562723 0.23394339 0.47992135 0.66337559 0.24980603 0.32601317 0.69350209 0.32983288 0.55513725 0.14849684 0.53373463 0.68140901 0.34987881 0.56936538 0.80879063 0.34401628 0.80868989 0.41744508 0.49023398 0.68323181 0.32426327 0.60106225 0.68144725 0.54223835 0.32957169 0.78053335 0.48508386 position of ions in cartesian coordinates (Angst): 4.69547740 2.20157320 4.82674170 5.48104050 4.62199320 4.00384200 3.33756920 3.56070050 6.71287870 3.64373930 5.90004740 5.49551690 3.32370530 2.25720230 5.71109880 5.98807470 3.13166680 4.42344760 2.97062580 5.15323170 6.79984120 5.01223260 6.10747510 4.53782650 3.29074890 1.08544330 6.59636680 2.15627230 2.33943390 4.79921350 6.63375590 2.49806030 3.26013170 6.93502090 3.29832880 5.55137250 1.48496840 5.33734630 6.81409010 3.49878810 5.69365380 8.08790630 3.44016280 8.08689890 4.17445080 4.90233980 6.83231810 3.24263270 6.01062250 6.81447250 5.42238350 3.29571690 7.80533350 4.85083860 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1343 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 : 632 total energy-change (2. order) : 0.3747614E+03 (-0.1431456E+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 = 1129.23946961 -Hartree energ DENC = -2919.17730084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42085478 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00079990 eigenvalues EBANDS = -268.44721071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.76143073 eV energy without entropy = 374.76063083 energy(sigma->0) = 374.76116410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3709039E+03 (-0.3579168E+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 = 1129.23946961 -Hartree energ DENC = -2919.17730084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42085478 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00483575 eigenvalues EBANDS = -639.35515311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.85752419 eV energy without entropy = 3.85268844 energy(sigma->0) = 3.85591227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1001807E+03 (-0.9984289E+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 = 1129.23946961 -Hartree energ DENC = -2919.17730084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42085478 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01427791 eigenvalues EBANDS = -739.54531683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.32319737 eV energy without entropy = -96.33747528 energy(sigma->0) = -96.32795667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4422129E+01 (-0.4411094E+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 = 1129.23946961 -Hartree energ DENC = -2919.17730084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42085478 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01727228 eigenvalues EBANDS = -743.97044004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.74532622 eV energy without entropy = -100.76259850 energy(sigma->0) = -100.75108365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8734144E-01 (-0.8730866E-01) number of electron 50.0000156 magnetization augmentation part 2.6982015 magnetization Broyden mixing: rms(total) = 0.22713E+01 rms(broyden)= 0.22704E+01 rms(prec ) = 0.27735E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -2919.17730084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42085478 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01698962 eigenvalues EBANDS = -744.05749883 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.83266767 eV energy without entropy = -100.84965729 energy(sigma->0) = -100.83833087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8629652E+01 (-0.3055850E+01) number of electron 50.0000133 magnetization augmentation part 2.1323567 magnetization Broyden mixing: rms(total) = 0.11890E+01 rms(broyden)= 0.11886E+01 rms(prec ) = 0.13219E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1950 1.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3021.11045876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.18533779 PAW double counting = 3156.25608954 -3094.64194943 entropy T*S EENTRO = 0.02444007 eigenvalues EBANDS = -638.79109604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.20301602 eV energy without entropy = -92.22745609 energy(sigma->0) = -92.21116271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8731944E+00 (-0.1684937E+00) number of electron 50.0000131 magnetization augmentation part 2.0434572 magnetization Broyden mixing: rms(total) = 0.48206E+00 rms(broyden)= 0.48200E+00 rms(prec ) = 0.58707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 1.1126 1.4419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3048.15983162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.35584139 PAW double counting = 4877.81079534 -4816.32601759 entropy T*S EENTRO = 0.02155336 eigenvalues EBANDS = -612.90678328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32982160 eV energy without entropy = -91.35137496 energy(sigma->0) = -91.33700605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3831412E+00 (-0.5639053E-01) number of electron 50.0000132 magnetization augmentation part 2.0631783 magnetization Broyden mixing: rms(total) = 0.16416E+00 rms(broyden)= 0.16414E+00 rms(prec ) = 0.22461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 2.1777 1.1111 1.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3064.00641232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.64012943 PAW double counting = 5642.19111918 -5580.71457471 entropy T*S EENTRO = 0.01835650 eigenvalues EBANDS = -597.94991932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94668043 eV energy without entropy = -90.96503693 energy(sigma->0) = -90.95279926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8569335E-01 (-0.1306233E-01) number of electron 50.0000131 magnetization augmentation part 2.0652757 magnetization Broyden mixing: rms(total) = 0.43341E-01 rms(broyden)= 0.43318E-01 rms(prec ) = 0.87679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5670 2.4342 1.0957 1.0957 1.6424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3079.98951104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63208870 PAW double counting = 5939.09535282 -5877.67296465 entropy T*S EENTRO = 0.01824552 eigenvalues EBANDS = -582.81881925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86098708 eV energy without entropy = -90.87923260 energy(sigma->0) = -90.86706892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1007783E-01 (-0.4399357E-02) number of electron 50.0000130 magnetization augmentation part 2.0552959 magnetization Broyden mixing: rms(total) = 0.30457E-01 rms(broyden)= 0.30444E-01 rms(prec ) = 0.54557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6523 2.4853 2.4853 0.9586 1.1663 1.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3089.90673174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02343477 PAW double counting = 5958.56053871 -5897.15279754 entropy T*S EENTRO = 0.01901807 eigenvalues EBANDS = -573.26899232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85090925 eV energy without entropy = -90.86992732 energy(sigma->0) = -90.85724861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.5059032E-02 (-0.1456413E-02) number of electron 50.0000131 magnetization augmentation part 2.0634217 magnetization Broyden mixing: rms(total) = 0.17964E-01 rms(broyden)= 0.17954E-01 rms(prec ) = 0.32632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5763 2.4937 2.4937 0.9173 1.1659 1.1659 1.2215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3091.50936714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92941527 PAW double counting = 5865.54400316 -5804.08681523 entropy T*S EENTRO = 0.01900580 eigenvalues EBANDS = -571.62683096 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85596829 eV energy without entropy = -90.87497409 energy(sigma->0) = -90.86230355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1706285E-02 (-0.2188952E-03) number of electron 50.0000131 magnetization augmentation part 2.0628082 magnetization Broyden mixing: rms(total) = 0.13096E-01 rms(broyden)= 0.13096E-01 rms(prec ) = 0.23326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6958 3.1899 2.5979 1.6841 0.9568 1.1376 1.1520 1.1520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3093.79640381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01416578 PAW double counting = 5886.01876553 -5824.56337958 entropy T*S EENTRO = 0.01896523 eigenvalues EBANDS = -569.42440852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85767457 eV energy without entropy = -90.87663980 energy(sigma->0) = -90.86399631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.4571605E-02 (-0.4248312E-03) number of electron 50.0000131 magnetization augmentation part 2.0584185 magnetization Broyden mixing: rms(total) = 0.74723E-02 rms(broyden)= 0.74630E-02 rms(prec ) = 0.12240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7059 3.7539 2.3380 2.3380 0.9443 1.1293 1.1293 1.0071 1.0071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3096.32961492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06842437 PAW double counting = 5896.89793009 -5835.44275793 entropy T*S EENTRO = 0.01899368 eigenvalues EBANDS = -566.94984226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86224618 eV energy without entropy = -90.88123985 energy(sigma->0) = -90.86857740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1529717E-02 (-0.5288003E-04) number of electron 50.0000131 magnetization augmentation part 2.0593490 magnetization Broyden mixing: rms(total) = 0.46442E-02 rms(broyden)= 0.46437E-02 rms(prec ) = 0.81040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8479 4.9142 2.6192 2.3263 0.9424 1.1462 1.2113 1.2113 1.1303 1.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3096.70838604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07160804 PAW double counting = 5896.95609913 -5835.49794173 entropy T*S EENTRO = 0.01901806 eigenvalues EBANDS = -566.57879416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86377589 eV energy without entropy = -90.88279396 energy(sigma->0) = -90.87011525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.3386805E-02 (-0.8216236E-04) number of electron 50.0000131 magnetization augmentation part 2.0596543 magnetization Broyden mixing: rms(total) = 0.32206E-02 rms(broyden)= 0.32173E-02 rms(prec ) = 0.48755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8703 5.8007 2.7036 2.2710 1.7156 1.1137 1.1137 0.9293 0.9293 1.0631 1.0631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3097.06059849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06855438 PAW double counting = 5895.63962960 -5834.18439423 entropy T*S EENTRO = 0.01910160 eigenvalues EBANDS = -566.22407637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86716270 eV energy without entropy = -90.88626430 energy(sigma->0) = -90.87352990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9264447E-03 (-0.9176869E-05) number of electron 50.0000131 magnetization augmentation part 2.0598517 magnetization Broyden mixing: rms(total) = 0.23411E-02 rms(broyden)= 0.23410E-02 rms(prec ) = 0.34992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8739 6.2013 2.7413 2.5416 1.8141 0.9054 1.0361 1.0361 1.1009 1.1009 1.0677 1.0677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3097.06269121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06238834 PAW double counting = 5892.62735988 -5831.17108180 entropy T*S EENTRO = 0.01907797 eigenvalues EBANDS = -566.21776312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86808914 eV energy without entropy = -90.88716711 energy(sigma->0) = -90.87444846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 687 total energy-change (2. order) :-0.8205559E-03 (-0.1485782E-04) number of electron 50.0000131 magnetization augmentation part 2.0600403 magnetization Broyden mixing: rms(total) = 0.10396E-02 rms(broyden)= 0.10373E-02 rms(prec ) = 0.17154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0133 7.1467 3.4068 2.5900 2.1240 1.1108 1.1108 1.5035 1.1199 1.1199 0.9235 1.0018 1.0018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3097.07521170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06105150 PAW double counting = 5894.15988270 -5832.70324219 entropy T*S EENTRO = 0.01902361 eigenvalues EBANDS = -566.20503442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86890970 eV energy without entropy = -90.88793331 energy(sigma->0) = -90.87525090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.4972081E-03 (-0.5522225E-05) number of electron 50.0000131 magnetization augmentation part 2.0600239 magnetization Broyden mixing: rms(total) = 0.10890E-02 rms(broyden)= 0.10888E-02 rms(prec ) = 0.13655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0009 7.3264 3.7580 2.4584 2.4584 1.5528 1.0767 1.0767 1.0948 1.0948 1.1197 1.1197 0.9378 0.9378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3096.99442126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05630421 PAW double counting = 5893.56055660 -5832.10400882 entropy T*S EENTRO = 0.01902112 eigenvalues EBANDS = -566.28147956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86940691 eV energy without entropy = -90.88842803 energy(sigma->0) = -90.87574728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.9392202E-04 (-0.6398305E-06) number of electron 50.0000131 magnetization augmentation part 2.0600563 magnetization Broyden mixing: rms(total) = 0.72765E-03 rms(broyden)= 0.72761E-03 rms(prec ) = 0.93310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0574 7.5512 4.3827 2.6562 2.1482 2.1482 1.1340 1.1340 1.1459 1.1459 1.2326 1.2326 0.9304 0.9812 0.9812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3096.97426002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05500713 PAW double counting = 5893.38832664 -5831.93142812 entropy T*S EENTRO = 0.01903171 eigenvalues EBANDS = -566.30079897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86950083 eV energy without entropy = -90.88853254 energy(sigma->0) = -90.87584473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 470 total energy-change (2. order) :-0.7192200E-04 (-0.2178545E-05) number of electron 50.0000131 magnetization augmentation part 2.0598319 magnetization Broyden mixing: rms(total) = 0.43294E-03 rms(broyden)= 0.43215E-03 rms(prec ) = 0.54859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9635 7.5679 4.4166 2.6582 2.3226 2.0486 1.1334 1.1334 1.1286 1.1286 1.1774 1.1774 0.9400 0.9980 0.9980 0.6231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3096.99830590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05729905 PAW double counting = 5894.52277910 -5833.06648936 entropy T*S EENTRO = 0.01905316 eigenvalues EBANDS = -566.27852960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86957275 eV energy without entropy = -90.88862591 energy(sigma->0) = -90.87592380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.8682053E-05 (-0.2282769E-06) number of electron 50.0000131 magnetization augmentation part 2.0598319 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.23946961 -Hartree energ DENC = -3096.99472014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05709974 PAW double counting = 5894.33848480 -5832.88217141 entropy T*S EENTRO = 0.01904501 eigenvalues EBANDS = -566.28194022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86958143 eV energy without entropy = -90.88862644 energy(sigma->0) = -90.87592977 -------------------------------------------------------------------------------------------------------- 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 -79.6895 2 -79.6888 3 -79.6752 4 -79.6884 5 -93.0633 6 -93.0549 7 -93.1507 8 -93.3266 9 -39.6777 10 -39.7247 11 -39.7040 12 -39.6746 13 -39.6319 14 -39.6335 15 -40.4050 16 -39.7540 17 -39.6839 18 -40.5592 E-fermi : -5.7616 XC(G=0): -2.5686 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3415 2.00000 2 -23.8048 2.00000 3 -23.7634 2.00000 4 -23.2033 2.00000 5 -14.2717 2.00000 6 -13.0469 2.00000 7 -13.0076 2.00000 8 -11.0301 2.00000 9 -10.5121 2.00000 10 -9.9780 2.00000 11 -9.6032 2.00000 12 -9.2932 2.00000 13 -9.1999 2.00000 14 -8.9395 2.00000 15 -8.5135 2.00000 16 -8.4479 2.00000 17 -8.0595 2.00000 18 -7.6158 2.00000 19 -7.5490 2.00000 20 -7.1123 2.00000 21 -6.9035 2.00000 22 -6.6565 2.00000 23 -6.1886 2.01010 24 -6.1641 2.01535 25 -5.9183 1.97148 26 0.1602 0.00000 27 0.3132 0.00000 28 0.4882 0.00000 29 0.6255 0.00000 30 0.7631 0.00000 31 1.3179 0.00000 32 1.4463 0.00000 33 1.4919 0.00000 34 1.5226 0.00000 35 1.7417 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3419 2.00000 2 -23.8053 2.00000 3 -23.7639 2.00000 4 -23.2038 2.00000 5 -14.2719 2.00000 6 -13.0472 2.00000 7 -13.0080 2.00000 8 -11.0307 2.00000 9 -10.5113 2.00000 10 -9.9781 2.00000 11 -9.6044 2.00000 12 -9.2940 2.00000 13 -9.2007 2.00000 14 -8.9395 2.00000 15 -8.5139 2.00000 16 -8.4486 2.00000 17 -8.0599 2.00000 18 -7.6168 2.00000 19 -7.5499 2.00000 20 -7.1137 2.00000 21 -6.9046 2.00000 22 -6.6577 2.00000 23 -6.1865 2.01049 24 -6.1626 2.01574 25 -5.9252 1.98892 26 0.2892 0.00000 27 0.3782 0.00000 28 0.4882 0.00000 29 0.6513 0.00000 30 0.7314 0.00000 31 0.9632 0.00000 32 1.4043 0.00000 33 1.4607 0.00000 34 1.6432 0.00000 35 1.7492 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3418 2.00000 2 -23.8053 2.00000 3 -23.7640 2.00000 4 -23.2038 2.00000 5 -14.2709 2.00000 6 -13.0493 2.00000 7 -13.0088 2.00000 8 -11.0269 2.00000 9 -10.4947 2.00000 10 -9.9953 2.00000 11 -9.6163 2.00000 12 -9.3114 2.00000 13 -9.1984 2.00000 14 -8.9380 2.00000 15 -8.4714 2.00000 16 -8.4485 2.00000 17 -8.0786 2.00000 18 -7.6044 2.00000 19 -7.5467 2.00000 20 -7.1155 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------------------------------------------------------------------------------------- Total -3.0405475 0.8228774 -3.7580214 -1.7007644 -1.0841698 1.0091352 in kB -4.8714963 1.3183956 -6.0210166 -2.7249262 -1.7370323 1.6168136 external PRESSURE = -3.1913725 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.252E-03 -.223E-03 -.392E+02 -.323E+02 -.198E+02 0.411E+02 0.335E+02 0.214E+02 -.199E+01 -.146E+01 -.178E+01 0.114E-03 0.189E-03 0.137E-03 0.202E+02 -.247E+02 -.959E+01 -.216E+02 0.231E+02 0.143E+02 0.112E+01 0.196E+01 -.469E+01 0.266E-04 0.147E-03 0.617E-04 ----------------------------------------------------------------------------------------------- 0.555E+00 -.125E+02 -.168E+02 -.320E-13 -.320E-13 0.124E-13 -.530E+00 0.125E+02 0.168E+02 0.775E-03 -.371E-02 0.210E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69548 2.20157 4.82674 0.272391 -0.091426 -0.108144 5.48104 4.62199 4.00384 0.055912 0.426475 0.041512 3.33757 3.56070 6.71288 -0.056847 -0.088815 0.159185 3.64374 5.90005 5.49552 0.481640 -0.010446 -0.388834 3.32371 2.25720 5.71110 -0.090027 0.084413 0.254693 5.98807 3.13167 4.42345 0.019668 -0.187742 0.028909 2.97063 5.15323 6.79984 -0.058606 0.161253 0.045050 5.01223 6.10748 4.53783 -0.114244 -0.277113 0.413469 3.29075 1.08544 6.59637 -0.060545 -0.325845 0.066641 2.15627 2.33943 4.79921 -0.077637 -0.027960 -0.081426 6.63376 2.49806 3.26013 0.074277 -0.082518 -0.151226 6.93502 3.29833 5.55137 0.061292 -0.146645 0.203544 1.48497 5.33735 6.81409 0.145893 0.022577 -0.246744 3.49879 5.69365 8.08791 0.149175 -0.035015 -0.154513 3.44016 8.08690 4.17445 -0.104188 0.478897 -0.169143 4.90234 6.83232 3.24263 -0.333957 0.015777 0.214643 6.01062 6.81447 5.42238 -0.110075 -0.277580 -0.193416 3.29572 7.80533 4.85084 -0.254121 0.361712 0.065800 ----------------------------------------------------------------------------------- total drift: 0.025849 0.017053 -0.013082 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.8695814322 eV energy without entropy= -90.8886264380 energy(sigma->0) = -90.87592977 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.977 0.005 4.219 2 1.238 2.978 0.005 4.221 3 1.237 2.976 0.005 4.219 4 1.235 2.965 0.005 4.204 5 0.676 0.970 0.312 1.958 6 0.675 0.972 0.314 1.961 7 0.670 0.955 0.307 1.932 8 0.670 0.928 0.286 1.884 9 0.155 0.001 0.000 0.155 10 0.153 0.001 0.000 0.153 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.161 0.001 0.000 0.162 16 0.152 0.001 0.000 0.152 17 0.149 0.001 0.000 0.150 18 0.158 0.002 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 154.969 User time (sec): 154.237 System time (sec): 0.732 Elapsed time (sec): 155.114 Maximum memory used (kb): 892468. Average memory used (kb): N/A Minor page faults: 118538 Major page faults: 0 Voluntary context switches: 2013