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 22:51:07 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 0.473 0.212 0.494- 6 1.64 5 1.65 2 0.560 0.452 0.402- 8 1.64 6 1.65 3 0.330 0.355 0.675- 5 1.64 7 1.65 4 0.368 0.586 0.538- 8 1.64 7 1.65 5 0.336 0.216 0.586- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.296 0.516 0.669- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.341 0.103 0.683- 5 1.49 10 0.218 0.209 0.496- 5 1.49 11 0.658 0.231 0.325- 6 1.48 12 0.702 0.308 0.556- 6 1.49 13 0.150 0.538 0.656- 7 1.49 14 0.351 0.577 0.794- 7 1.49 15 0.324 0.878 0.413- 18 0.75 16 0.478 0.677 0.329- 8 1.48 17 0.610 0.664 0.536- 8 1.49 18 0.307 0.852 0.482- 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) 0.472525510 0.211789080 0.494003770 0.560032270 0.451821840 0.402112650 0.329630430 0.354981160 0.674576530 0.367988350 0.586039120 0.538292340 0.336017660 0.216303340 0.586499040 0.602870740 0.298689200 0.445095960 0.296164740 0.516486910 0.669478640 0.506553840 0.598917450 0.451245600 0.340832730 0.103042620 0.682576600 0.217561470 0.208769200 0.495994690 0.658451720 0.231491000 0.325120690 0.702365590 0.307826310 0.555878170 0.149616990 0.538210720 0.656191510 0.350527570 0.576781080 0.794083750 0.323566030 0.877722360 0.413106750 0.477767890 0.676966840 0.328540740 0.610149250 0.664195130 0.536261190 0.307463400 0.852484600 0.481999360 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) 0.47252551 0.21178908 0.49400377 0.56003227 0.45182184 0.40211265 0.32963043 0.35498116 0.67457653 0.36798835 0.58603912 0.53829234 0.33601766 0.21630334 0.58649904 0.60287074 0.29868920 0.44509596 0.29616474 0.51648691 0.66947864 0.50655384 0.59891745 0.45124560 0.34083273 0.10304262 0.68257660 0.21756147 0.20876920 0.49599469 0.65845172 0.23149100 0.32512069 0.70236559 0.30782631 0.55587817 0.14961699 0.53821072 0.65619151 0.35052757 0.57678108 0.79408375 0.32356603 0.87772236 0.41310675 0.47776789 0.67696684 0.32854074 0.61014925 0.66419513 0.53626119 0.30746340 0.85248460 0.48199936 position of ions in cartesian coordinates (Angst): 4.72525510 2.11789080 4.94003770 5.60032270 4.51821840 4.02112650 3.29630430 3.54981160 6.74576530 3.67988350 5.86039120 5.38292340 3.36017660 2.16303340 5.86499040 6.02870740 2.98689200 4.45095960 2.96164740 5.16486910 6.69478640 5.06553840 5.98917450 4.51245600 3.40832730 1.03042620 6.82576600 2.17561470 2.08769200 4.95994690 6.58451720 2.31491000 3.25120690 7.02365590 3.07826310 5.55878170 1.49616990 5.38210720 6.56191510 3.50527570 5.76781080 7.94083750 3.23566030 8.77722360 4.13106750 4.77767890 6.76966840 3.28540740 6.10149250 6.64195130 5.36261190 3.07463400 8.52484600 4.81999360 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4066 (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) : 0.3743890E+03 (-0.1427898E+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 = 1075.77107718 -Hartree energ DENC = -2867.64427766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06511751 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01535226 eigenvalues EBANDS = -266.54306142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.38902585 eV energy without entropy = 374.37367359 energy(sigma->0) = 374.38390843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3718850E+03 (-0.3595081E+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 = 1075.77107718 -Hartree energ DENC = -2867.64427766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06511751 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00520968 eigenvalues EBANDS = -638.41791818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.50402651 eV energy without entropy = 2.49881683 energy(sigma->0) = 2.50228995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9917508E+02 (-0.9883957E+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 = 1075.77107718 -Hartree energ DENC = -2867.64427766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06511751 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01430064 eigenvalues EBANDS = -737.60209401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.67105835 eV energy without entropy = -96.68535899 energy(sigma->0) = -96.67582523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4538996E+01 (-0.4529811E+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 = 1075.77107718 -Hartree energ DENC = -2867.64427766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06511751 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01830553 eigenvalues EBANDS = -742.14509456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21005401 eV energy without entropy = -101.22835954 energy(sigma->0) = -101.21615585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9037027E-01 (-0.9033011E-01) number of electron 49.9999988 magnetization augmentation part 2.6969149 magnetization Broyden mixing: rms(total) = 0.22643E+01 rms(broyden)= 0.22634E+01 rms(prec ) = 0.27678E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -2867.64427766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06511751 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01800051 eigenvalues EBANDS = -742.23515981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30042428 eV energy without entropy = -101.31842479 energy(sigma->0) = -101.30642445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8638428E+01 (-0.3084671E+01) number of electron 49.9999989 magnetization augmentation part 2.1281617 magnetization Broyden mixing: rms(total) = 0.11882E+01 rms(broyden)= 0.11879E+01 rms(prec ) = 0.13206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 1.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -2969.44622874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88756658 PAW double counting = 3149.67687288 -3088.06172270 entropy T*S EENTRO = 0.01634664 eigenvalues EBANDS = -637.14105941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66199638 eV energy without entropy = -92.67834302 energy(sigma->0) = -92.66744526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8647403E+00 (-0.1711339E+00) number of electron 49.9999988 magnetization augmentation part 2.0424919 magnetization Broyden mixing: rms(total) = 0.47939E+00 rms(broyden)= 0.47932E+00 rms(prec ) = 0.58360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.1135 1.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -2995.70216274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05579232 PAW double counting = 4855.50050095 -4794.00662893 entropy T*S EENTRO = 0.01457414 eigenvalues EBANDS = -612.06556020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79725609 eV energy without entropy = -91.81183022 energy(sigma->0) = -91.80211413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3770961E+00 (-0.5472818E-01) number of electron 49.9999988 magnetization augmentation part 2.0614911 magnetization Broyden mixing: rms(total) = 0.16264E+00 rms(broyden)= 0.16263E+00 rms(prec ) = 0.22217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.1933 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3011.36984212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35818577 PAW double counting = 5621.85312367 -5560.36915828 entropy T*S EENTRO = 0.01355434 eigenvalues EBANDS = -597.31225170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42015995 eV energy without entropy = -91.43371429 energy(sigma->0) = -91.42467807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8249781E-01 (-0.1305192E-01) number of electron 49.9999989 magnetization augmentation part 2.0636986 magnetization Broyden mixing: rms(total) = 0.42376E-01 rms(broyden)= 0.42355E-01 rms(prec ) = 0.86060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5836 2.4465 1.0967 1.0967 1.6946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3027.17634018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35994321 PAW double counting = 5920.05971520 -5858.62827910 entropy T*S EENTRO = 0.01349529 eigenvalues EBANDS = -582.37242493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33766214 eV energy without entropy = -91.35115743 energy(sigma->0) = -91.34216057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.9043228E-02 (-0.4628971E-02) number of electron 49.9999989 magnetization augmentation part 2.0529058 magnetization Broyden mixing: rms(total) = 0.30558E-01 rms(broyden)= 0.30545E-01 rms(prec ) = 0.53684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6553 2.4988 2.4988 0.9525 1.1631 1.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3037.24225600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75402133 PAW double counting = 5933.28438939 -5871.86821413 entropy T*S EENTRO = 0.01373492 eigenvalues EBANDS = -572.67652281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32861891 eV energy without entropy = -91.34235383 energy(sigma->0) = -91.33319722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4596815E-02 (-0.1394775E-02) number of electron 49.9999989 magnetization augmentation part 2.0606971 magnetization Broyden mixing: rms(total) = 0.15319E-01 rms(broyden)= 0.15311E-01 rms(prec ) = 0.30461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6744 2.8221 1.9838 1.9838 0.9474 1.1547 1.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3038.41033752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65045876 PAW double counting = 5847.61792959 -5786.15280520 entropy T*S EENTRO = 0.01368526 eigenvalues EBANDS = -571.45837498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33321573 eV energy without entropy = -91.34690098 energy(sigma->0) = -91.33777748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2874029E-02 (-0.3033104E-03) number of electron 49.9999989 magnetization augmentation part 2.0608883 magnetization Broyden mixing: rms(total) = 0.11594E-01 rms(broyden)= 0.11593E-01 rms(prec ) = 0.19665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7978 3.6925 2.5617 2.0291 0.9643 1.0334 1.1517 1.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3041.47976636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75521921 PAW double counting = 5868.51039916 -5807.04337204 entropy T*S EENTRO = 0.01364261 eigenvalues EBANDS = -568.49844070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33608976 eV energy without entropy = -91.34973236 energy(sigma->0) = -91.34063729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.3907094E-02 (-0.1860294E-03) number of electron 49.9999989 magnetization augmentation part 2.0578004 magnetization Broyden mixing: rms(total) = 0.45331E-02 rms(broyden)= 0.45284E-02 rms(prec ) = 0.88124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8541 4.3602 2.5115 2.2295 1.4300 0.9614 1.0389 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3043.16633889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77511190 PAW double counting = 5871.03648067 -5809.57170741 entropy T*S EENTRO = 0.01368487 eigenvalues EBANDS = -566.83345636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33999685 eV energy without entropy = -91.35368172 energy(sigma->0) = -91.34455847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3299724E-02 (-0.5585999E-04) number of electron 49.9999989 magnetization augmentation part 2.0578664 magnetization Broyden mixing: rms(total) = 0.30930E-02 rms(broyden)= 0.30913E-02 rms(prec ) = 0.52580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9401 5.5882 2.6642 2.3958 1.6178 0.9125 1.0640 1.0640 1.0774 1.0774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3043.68694434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77829757 PAW double counting = 5876.01470713 -5814.54992527 entropy T*S EENTRO = 0.01372788 eigenvalues EBANDS = -566.31938792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34329657 eV energy without entropy = -91.35702445 energy(sigma->0) = -91.34787253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1520279E-02 (-0.1319788E-04) number of electron 49.9999989 magnetization augmentation part 2.0574428 magnetization Broyden mixing: rms(total) = 0.32389E-02 rms(broyden)= 0.32386E-02 rms(prec ) = 0.45518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9789 6.1153 2.7353 2.1215 2.1215 0.9609 0.9609 1.2279 1.2279 1.1586 1.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3043.90380569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78276097 PAW double counting = 5877.56855552 -5816.10555906 entropy T*S EENTRO = 0.01371385 eigenvalues EBANDS = -566.10671082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34481685 eV energy without entropy = -91.35853071 energy(sigma->0) = -91.34938814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1314561E-02 (-0.3529072E-04) number of electron 49.9999989 magnetization augmentation part 2.0586855 magnetization Broyden mixing: rms(total) = 0.20853E-02 rms(broyden)= 0.20829E-02 rms(prec ) = 0.28514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0022 6.8555 3.1932 2.5333 1.9943 1.1531 1.1531 1.1804 0.9481 0.9481 1.0325 1.0325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3043.69842766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76606557 PAW double counting = 5869.07671415 -5807.61053018 entropy T*S EENTRO = 0.01368164 eigenvalues EBANDS = -566.29986331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34613141 eV energy without entropy = -91.35981306 energy(sigma->0) = -91.35069196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2495721E-03 (-0.4380806E-05) number of electron 49.9999989 magnetization augmentation part 2.0585173 magnetization Broyden mixing: rms(total) = 0.13546E-02 rms(broyden)= 0.13545E-02 rms(prec ) = 0.17702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9520 7.0132 3.2932 2.5389 2.0772 1.1068 1.1068 1.3916 1.1452 1.1452 0.9372 0.9372 0.7314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3043.74784677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76874819 PAW double counting = 5871.38494158 -5809.91982252 entropy T*S EENTRO = 0.01370264 eigenvalues EBANDS = -566.25233248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34638099 eV energy without entropy = -91.36008363 energy(sigma->0) = -91.35094853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2036638E-03 (-0.4754122E-05) number of electron 49.9999989 magnetization augmentation part 2.0584321 magnetization Broyden mixing: rms(total) = 0.10964E-02 rms(broyden)= 0.10956E-02 rms(prec ) = 0.14015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0063 7.3094 3.9977 2.4776 2.4776 1.7801 1.1313 1.1313 1.0503 1.0503 0.9075 0.9075 0.9305 0.9305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3043.72012867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76750517 PAW double counting = 5871.23492145 -5809.76969787 entropy T*S EENTRO = 0.01371406 eigenvalues EBANDS = -566.27912716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34658465 eV energy without entropy = -91.36029871 energy(sigma->0) = -91.35115600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1257861E-03 (-0.1194422E-05) number of electron 49.9999989 magnetization augmentation part 2.0583150 magnetization Broyden mixing: rms(total) = 0.50932E-03 rms(broyden)= 0.50923E-03 rms(prec ) = 0.66023E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9943 7.5398 4.2422 2.6441 2.4341 1.8886 0.9954 0.9954 1.1627 1.1627 1.0836 1.0836 0.8993 0.8947 0.8947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3043.70844314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76732637 PAW double counting = 5871.57697604 -5810.11192254 entropy T*S EENTRO = 0.01370682 eigenvalues EBANDS = -566.29058237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34671044 eV energy without entropy = -91.36041726 energy(sigma->0) = -91.35127938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3631498E-04 (-0.1260343E-05) number of electron 49.9999989 magnetization augmentation part 2.0581928 magnetization Broyden mixing: rms(total) = 0.25685E-03 rms(broyden)= 0.25611E-03 rms(prec ) = 0.35338E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0119 7.6955 4.5697 2.6328 2.6328 1.7195 1.5710 0.9534 0.9534 1.2049 1.2049 1.1778 1.1778 0.9259 0.9259 0.8326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3043.72208019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76836985 PAW double counting = 5872.06367697 -5810.59879321 entropy T*S EENTRO = 0.01370199 eigenvalues EBANDS = -566.27785053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34674675 eV energy without entropy = -91.36044874 energy(sigma->0) = -91.35131408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 422 total energy-change (2. order) :-0.2480788E-04 (-0.3287819E-06) number of electron 49.9999989 magnetization augmentation part 2.0581966 magnetization Broyden mixing: rms(total) = 0.21670E-03 rms(broyden)= 0.21666E-03 rms(prec ) = 0.28051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0293 7.9297 4.9126 2.9528 2.5790 2.1222 1.8601 0.9694 0.9694 1.1766 1.1766 1.1038 1.1038 0.9377 0.9377 0.8690 0.8690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3043.71739380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76808023 PAW double counting = 5872.01819347 -5810.55325680 entropy T*S EENTRO = 0.01370351 eigenvalues EBANDS = -566.28232653 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34677156 eV energy without entropy = -91.36047506 energy(sigma->0) = -91.35133939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5679179E-05 (-0.1152603E-06) number of electron 49.9999989 magnetization augmentation part 2.0581966 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.77107718 -Hartree energ DENC = -3043.72030752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76828807 PAW double counting = 5872.16627105 -5810.70136055 entropy T*S EENTRO = 0.01370528 eigenvalues EBANDS = -566.27960193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34677724 eV energy without entropy = -91.36048252 energy(sigma->0) = -91.35134566 -------------------------------------------------------------------------------------------------------- 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 -79.6837 2 -79.6803 3 -79.7582 4 -79.7270 5 -93.1667 6 -93.1203 7 -93.2134 8 -93.0986 9 -39.6885 10 -39.6743 11 -39.6795 12 -39.6294 13 -39.7571 14 -39.7387 15 -40.3742 16 -39.6422 17 -39.6256 18 -40.3842 E-fermi : -5.7165 XC(G=0): -2.5958 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3130 2.00000 2 -23.7885 2.00000 3 -23.7832 2.00000 4 -23.2390 2.00000 5 -14.2638 2.00000 6 -13.0392 2.00000 7 -13.0300 2.00000 8 -11.0384 2.00000 9 -10.2939 2.00000 10 -9.6718 2.00000 11 -9.4221 2.00000 12 -9.1888 2.00000 13 -9.1479 2.00000 14 -8.9558 2.00000 15 -8.7965 2.00000 16 -8.4773 2.00000 17 -8.1133 2.00000 18 -7.7073 2.00000 19 -7.6003 2.00000 20 -7.1502 2.00000 21 -6.9590 2.00000 22 -6.8402 2.00000 23 -6.2442 2.00122 24 -6.1818 2.00485 25 -5.8803 1.98959 26 0.1838 0.00000 27 0.3965 0.00000 28 0.4857 0.00000 29 0.6126 0.00000 30 0.7552 0.00000 31 1.2942 0.00000 32 1.4069 0.00000 33 1.5049 0.00000 34 1.5333 0.00000 35 1.7834 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3134 2.00000 2 -23.7890 2.00000 3 -23.7836 2.00000 4 -23.2396 2.00000 5 -14.2641 2.00000 6 -13.0395 2.00000 7 -13.0305 2.00000 8 -11.0390 2.00000 9 -10.2923 2.00000 10 -9.6739 2.00000 11 -9.4218 2.00000 12 -9.1900 2.00000 13 -9.1486 2.00000 14 -8.9563 2.00000 15 -8.7964 2.00000 16 -8.4779 2.00000 17 -8.1138 2.00000 18 -7.7080 2.00000 19 -7.6013 2.00000 20 -7.1515 2.00000 21 -6.9602 2.00000 22 -6.8412 2.00000 23 -6.2401 2.00134 24 -6.1828 2.00475 25 -5.8874 2.00539 26 0.3099 0.00000 27 0.3403 0.00000 28 0.6124 0.00000 29 0.6668 0.00000 30 0.7165 0.00000 31 0.9280 0.00000 32 1.4316 0.00000 33 1.4692 0.00000 34 1.6745 0.00000 35 1.7180 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 ----------------------------------------------------------------------------------------------- -.345E+02 0.189E+03 0.588E+02 0.352E+02 -.207E+03 -.672E+02 -.880E+00 0.179E+02 0.852E+01 0.409E-04 0.315E-03 0.204E-03 -.118E+03 -.398E+02 0.166E+03 0.121E+03 0.406E+02 -.185E+03 -.218E+01 -.956E+00 0.185E+02 0.248E-03 0.181E-03 -.461E-03 0.702E+02 0.522E+02 -.189E+03 -.649E+02 -.564E+02 0.208E+03 -.534E+01 0.440E+01 -.184E+02 0.292E-04 -.832E-04 0.583E-03 0.973E+02 -.157E+03 0.203E+02 -.111E+03 0.168E+03 -.287E+02 0.133E+02 -.110E+02 0.860E+01 0.580E-04 0.926E-04 0.616E-04 0.113E+03 0.140E+03 -.253E+02 -.116E+03 -.143E+03 0.255E+02 0.264E+01 0.214E+01 -.346E+00 -.295E-03 0.494E-03 0.618E-03 -.168E+03 0.759E+02 0.409E+02 0.171E+03 -.770E+02 -.408E+02 -.329E+01 0.119E+01 -.130E+00 0.186E-03 0.537E-03 -.215E-03 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5.86499 0.089683 -0.104108 -0.094801 6.02871 2.98689 4.45096 0.046617 0.117963 -0.048665 2.96165 5.16487 6.69479 0.113434 -0.056765 -0.134432 5.06554 5.98917 4.51246 0.102366 0.088315 -0.085573 3.40833 1.03043 6.82577 -0.008225 0.006802 -0.027605 2.17561 2.08769 4.95995 0.050830 -0.007022 0.029913 6.58452 2.31491 3.25121 0.012206 0.000519 -0.004682 7.02366 3.07826 5.55878 -0.013093 -0.048706 0.005190 1.49617 5.38211 6.56192 0.013686 -0.016608 -0.004945 3.50528 5.76781 7.94084 -0.004915 -0.016335 0.002596 3.23566 8.77722 4.13107 -0.013060 0.054732 0.008855 4.77768 6.76967 3.28541 -0.018167 0.017989 0.013049 6.10149 6.64195 5.36261 0.027624 -0.008714 -0.001550 3.07463 8.52485 4.81999 -0.019330 0.035389 -0.011189 ----------------------------------------------------------------------------------- total drift: -0.012307 -0.028461 -0.007529 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3467772382 eV energy without entropy= -91.3604825155 energy(sigma->0) = -91.35134566 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.972 0.005 4.213 2 1.236 2.974 0.005 4.215 3 1.237 2.970 0.005 4.212 4 1.236 2.973 0.005 4.214 5 0.672 0.953 0.302 1.928 6 0.672 0.956 0.306 1.933 7 0.673 0.952 0.300 1.924 8 0.673 0.959 0.309 1.941 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.491 User time (sec): 157.663 System time (sec): 0.828 Elapsed time (sec): 158.652 Maximum memory used (kb): 888764. Average memory used (kb): N/A Minor page faults: 155416 Major page faults: 0 Voluntary context switches: 2458