vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:12:29 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.213 0.495- 6 1.64 5 1.64 2 0.560 0.452 0.402- 8 1.64 6 1.64 3 0.328 0.355 0.676- 5 1.65 7 1.65 4 0.369 0.585 0.538- 8 1.64 7 1.65 5 0.336 0.216 0.587- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.516 0.669- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.340 0.102 0.681- 5 1.48 10 0.218 0.209 0.495- 5 1.49 11 0.659 0.233 0.325- 6 1.48 12 0.702 0.306 0.557- 6 1.49 13 0.150 0.538 0.656- 7 1.49 14 0.351 0.576 0.794- 7 1.49 15 0.324 0.879 0.413- 18 0.76 16 0.476 0.679 0.330- 8 1.48 17 0.611 0.664 0.536- 8 1.49 18 0.307 0.852 0.482- 15 0.76 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) 0.472479490 0.213420420 0.494858940 0.559726650 0.451880220 0.401610370 0.328498580 0.354695980 0.675503450 0.368554830 0.584752820 0.538111900 0.335964250 0.216490290 0.586501930 0.603126420 0.299324010 0.444971350 0.296752010 0.516105300 0.669379080 0.506909090 0.599328130 0.450941120 0.339774780 0.102050510 0.681052670 0.218372130 0.209284620 0.495344440 0.659064200 0.232504770 0.324947840 0.701707260 0.305718450 0.556636300 0.150437490 0.538066140 0.655879580 0.351298270 0.576047960 0.793985450 0.323563370 0.878586730 0.413435930 0.475597520 0.678739490 0.329833750 0.611439730 0.663638580 0.535765080 0.306820110 0.851883510 0.482298780 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) 0.47247949 0.21342042 0.49485894 0.55972665 0.45188022 0.40161037 0.32849858 0.35469598 0.67550345 0.36855483 0.58475282 0.53811190 0.33596425 0.21649029 0.58650193 0.60312642 0.29932401 0.44497135 0.29675201 0.51610530 0.66937908 0.50690909 0.59932813 0.45094112 0.33977478 0.10205051 0.68105267 0.21837213 0.20928462 0.49534444 0.65906420 0.23250477 0.32494784 0.70170726 0.30571845 0.55663630 0.15043749 0.53806614 0.65587958 0.35129827 0.57604796 0.79398545 0.32356337 0.87858673 0.41343593 0.47559752 0.67873949 0.32983375 0.61143973 0.66363858 0.53576508 0.30682011 0.85188351 0.48229878 position of ions in cartesian coordinates (Angst): 4.72479490 2.13420420 4.94858940 5.59726650 4.51880220 4.01610370 3.28498580 3.54695980 6.75503450 3.68554830 5.84752820 5.38111900 3.35964250 2.16490290 5.86501930 6.03126420 2.99324010 4.44971350 2.96752010 5.16105300 6.69379080 5.06909090 5.99328130 4.50941120 3.39774780 1.02050510 6.81052670 2.18372130 2.09284620 4.95344440 6.59064200 2.32504770 3.24947840 7.01707260 3.05718450 5.56636300 1.50437490 5.38066140 6.55879580 3.51298270 5.76047960 7.93985450 3.23563370 8.78586730 4.13435930 4.75597520 6.78739490 3.29833750 6.11439730 6.63638580 5.35765080 3.06820110 8.51883510 4.82298780 -------------------------------------------------------------------------------------------------------- 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 1344 Maximum index for augmentation-charges 4068 (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) : 0.3747402E+03 (-0.1428073E+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 = 1079.77136224 -Hartree energ DENC = -2871.14583657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09121020 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01734651 eigenvalues EBANDS = -266.71872218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.74017819 eV energy without entropy = 374.72283168 energy(sigma->0) = 374.73439602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721905E+03 (-0.3598135E+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 = 1079.77136224 -Hartree energ DENC = -2871.14583657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09121020 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00530964 eigenvalues EBANDS = -638.89715093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.54971257 eV energy without entropy = 2.54440293 energy(sigma->0) = 2.54794269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9923560E+02 (-0.9889703E+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 = 1079.77136224 -Hartree energ DENC = -2871.14583657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09121020 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01447118 eigenvalues EBANDS = -738.14191493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.68588989 eV energy without entropy = -96.70036107 energy(sigma->0) = -96.69071362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4539665E+01 (-0.4530378E+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 = 1079.77136224 -Hartree energ DENC = -2871.14583657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09121020 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01862929 eigenvalues EBANDS = -742.68573847 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22555532 eV energy without entropy = -101.24418461 energy(sigma->0) = -101.23176509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8991099E-01 (-0.8987231E-01) number of electron 49.9999974 magnetization augmentation part 2.6984589 magnetization Broyden mixing: rms(total) = 0.22687E+01 rms(broyden)= 0.22678E+01 rms(prec ) = 0.27717E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -2871.14583657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09121020 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01830254 eigenvalues EBANDS = -742.77532271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31546632 eV energy without entropy = -101.33376885 energy(sigma->0) = -101.32156716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8650839E+01 (-0.3085170E+01) number of electron 49.9999977 magnetization augmentation part 2.1305537 magnetization Broyden mixing: rms(total) = 0.11903E+01 rms(broyden)= 0.11900E+01 rms(prec ) = 0.13225E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 1.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -2973.11927122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91636690 PAW double counting = 3156.85840236 -3095.24903445 entropy T*S EENTRO = 0.01697682 eigenvalues EBANDS = -637.49458089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66462703 eV energy without entropy = -92.68160386 energy(sigma->0) = -92.67028598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8646251E+00 (-0.1715375E+00) number of electron 49.9999977 magnetization augmentation part 2.0441324 magnetization Broyden mixing: rms(total) = 0.47978E+00 rms(broyden)= 0.47972E+00 rms(prec ) = 0.58385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.1144 1.4386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -2999.59514357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09387956 PAW double counting = 4875.64466567 -4814.16116624 entropy T*S EENTRO = 0.01514405 eigenvalues EBANDS = -612.20389485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80000195 eV energy without entropy = -91.81514600 energy(sigma->0) = -91.80504996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3769234E+00 (-0.5442468E-01) number of electron 49.9999977 magnetization augmentation part 2.0633305 magnetization Broyden mixing: rms(total) = 0.16305E+00 rms(broyden)= 0.16304E+00 rms(prec ) = 0.22260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1949 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3015.25317903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39278983 PAW double counting = 5646.04855421 -5584.57558771 entropy T*S EENTRO = 0.01401142 eigenvalues EBANDS = -597.45618066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42307851 eV energy without entropy = -91.43708993 energy(sigma->0) = -91.42774898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8284725E-01 (-0.1310274E-01) number of electron 49.9999977 magnetization augmentation part 2.0654758 magnetization Broyden mixing: rms(total) = 0.42345E-01 rms(broyden)= 0.42323E-01 rms(prec ) = 0.86032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5825 2.4446 1.0968 1.0968 1.6919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3031.10518036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39686790 PAW double counting = 5948.34032923 -5886.92041314 entropy T*S EENTRO = 0.01398346 eigenvalues EBANDS = -582.47233179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34023126 eV energy without entropy = -91.35421473 energy(sigma->0) = -91.34489242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8998530E-02 (-0.4574347E-02) number of electron 49.9999977 magnetization augmentation part 2.0547916 magnetization Broyden mixing: rms(total) = 0.30406E-01 rms(broyden)= 0.30394E-01 rms(prec ) = 0.53574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6552 2.4982 2.4982 0.9532 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3041.14490467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78895021 PAW double counting = 5961.61686033 -5900.21185010 entropy T*S EENTRO = 0.01430030 eigenvalues EBANDS = -572.80110225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33123273 eV energy without entropy = -91.34553304 energy(sigma->0) = -91.33599950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4564291E-02 (-0.1337926E-02) number of electron 49.9999977 magnetization augmentation part 2.0622848 magnetization Broyden mixing: rms(total) = 0.14890E-01 rms(broyden)= 0.14882E-01 rms(prec ) = 0.30214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6762 2.8248 1.9843 1.9843 0.9499 1.1570 1.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3042.36549245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68936947 PAW double counting = 5876.88831515 -5815.43496327 entropy T*S EENTRO = 0.01423526 eigenvalues EBANDS = -571.53377462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33579703 eV energy without entropy = -91.35003228 energy(sigma->0) = -91.34054211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2970418E-02 (-0.3070855E-03) number of electron 49.9999977 magnetization augmentation part 2.0625439 magnetization Broyden mixing: rms(total) = 0.11336E-01 rms(broyden)= 0.11335E-01 rms(prec ) = 0.19443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7861 3.6416 2.5550 2.0161 0.9754 1.0167 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3045.44920672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79364539 PAW double counting = 5897.53652855 -5836.08090594 entropy T*S EENTRO = 0.01419161 eigenvalues EBANDS = -568.55953377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33876744 eV energy without entropy = -91.35295906 energy(sigma->0) = -91.34349798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.3782964E-02 (-0.1545274E-03) number of electron 49.9999977 magnetization augmentation part 2.0599116 magnetization Broyden mixing: rms(total) = 0.44134E-02 rms(broyden)= 0.44098E-02 rms(prec ) = 0.88389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8712 4.4105 2.5247 2.2214 1.4898 0.9533 1.0485 1.1608 1.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3047.03808756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80842971 PAW double counting = 5897.89306885 -5836.43881390 entropy T*S EENTRO = 0.01424468 eigenvalues EBANDS = -566.98790563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34255041 eV energy without entropy = -91.35679509 energy(sigma->0) = -91.34729863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3477940E-02 (-0.6345243E-04) number of electron 49.9999977 magnetization augmentation part 2.0596272 magnetization Broyden mixing: rms(total) = 0.33785E-02 rms(broyden)= 0.33764E-02 rms(prec ) = 0.54825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9236 5.5054 2.6446 2.3856 1.5893 0.9103 1.0642 1.0642 1.0744 1.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3047.65373222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81507557 PAW double counting = 5904.58783368 -5843.13443229 entropy T*S EENTRO = 0.01428271 eigenvalues EBANDS = -566.38156923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34602835 eV energy without entropy = -91.36031106 energy(sigma->0) = -91.35078925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1382799E-02 (-0.1371042E-04) number of electron 49.9999977 magnetization augmentation part 2.0591153 magnetization Broyden mixing: rms(total) = 0.35698E-02 rms(broyden)= 0.35694E-02 rms(prec ) = 0.49247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9773 6.1206 2.7616 2.3019 1.9106 1.2496 1.2496 0.9519 0.9519 1.1376 1.1376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3047.85701836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82013717 PAW double counting = 5906.27774012 -5844.82614326 entropy T*S EENTRO = 0.01426588 eigenvalues EBANDS = -566.18290614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34741115 eV energy without entropy = -91.36167703 energy(sigma->0) = -91.35216644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1336157E-02 (-0.3861624E-04) number of electron 49.9999977 magnetization augmentation part 2.0603769 magnetization Broyden mixing: rms(total) = 0.21701E-02 rms(broyden)= 0.21675E-02 rms(prec ) = 0.29738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0081 6.9028 3.2171 2.5407 1.9899 1.1515 1.1515 1.1493 0.9466 0.9723 1.0336 1.0336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3047.66688695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80409049 PAW double counting = 5897.82376910 -5836.36907584 entropy T*S EENTRO = 0.01423143 eigenvalues EBANDS = -566.36138897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34874730 eV energy without entropy = -91.36297873 energy(sigma->0) = -91.35349111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2659161E-03 (-0.5669973E-05) number of electron 49.9999977 magnetization augmentation part 2.0603229 magnetization Broyden mixing: rms(total) = 0.13345E-02 rms(broyden)= 0.13343E-02 rms(prec ) = 0.17440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9523 6.9806 3.2545 2.5037 2.1749 1.4171 1.0411 1.0411 1.1305 1.1305 0.9364 0.9364 0.8804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3047.69479217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80520119 PAW double counting = 5899.72306090 -5838.26918221 entropy T*S EENTRO = 0.01425291 eigenvalues EBANDS = -566.33406726 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34901322 eV energy without entropy = -91.36326612 energy(sigma->0) = -91.35376419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2415638E-03 (-0.4920751E-05) number of electron 49.9999977 magnetization augmentation part 2.0603169 magnetization Broyden mixing: rms(total) = 0.11651E-02 rms(broyden)= 0.11646E-02 rms(prec ) = 0.14559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0231 7.3134 4.0492 2.5052 2.5052 1.8236 1.1456 1.1456 1.0603 1.0603 0.9228 0.9228 0.9230 0.9230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3047.64560094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80267633 PAW double counting = 5898.93032188 -5837.47603130 entropy T*S EENTRO = 0.01425872 eigenvalues EBANDS = -566.38139291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34925478 eV energy without entropy = -91.36351351 energy(sigma->0) = -91.35400769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1086681E-03 (-0.1196610E-05) number of electron 49.9999977 magnetization augmentation part 2.0601151 magnetization Broyden mixing: rms(total) = 0.53813E-03 rms(broyden)= 0.53797E-03 rms(prec ) = 0.69491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0231 7.6220 4.3227 2.7140 2.4229 1.9276 1.0092 1.0092 1.1598 1.1598 1.0344 1.0344 0.9523 0.9778 0.9778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3047.66036967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80408632 PAW double counting = 5900.00118972 -5838.54738460 entropy T*S EENTRO = 0.01425807 eigenvalues EBANDS = -566.36765673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34936345 eV energy without entropy = -91.36362152 energy(sigma->0) = -91.35411614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3755880E-04 (-0.1028055E-05) number of electron 49.9999977 magnetization augmentation part 2.0599600 magnetization Broyden mixing: rms(total) = 0.21082E-03 rms(broyden)= 0.21011E-03 rms(prec ) = 0.29586E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0607 7.8489 4.6653 2.7598 2.7598 1.9399 1.9399 0.9935 0.9935 1.1292 1.1292 1.0251 1.0251 0.9174 0.9174 0.8657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3047.67349585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80509662 PAW double counting = 5900.44202341 -5838.98839640 entropy T*S EENTRO = 0.01425252 eigenvalues EBANDS = -566.35539475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34940101 eV energy without entropy = -91.36365353 energy(sigma->0) = -91.35415185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) :-0.2236234E-04 (-0.4487311E-06) number of electron 49.9999977 magnetization augmentation part 2.0599872 magnetization Broyden mixing: rms(total) = 0.26111E-03 rms(broyden)= 0.26105E-03 rms(prec ) = 0.32227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0257 7.9224 4.9070 2.8170 2.7636 2.1911 1.8709 0.9918 0.9918 1.1568 1.1568 1.0458 1.0458 0.8988 0.8988 0.8766 0.8766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3047.66418738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80455448 PAW double counting = 5900.38269266 -5838.92893310 entropy T*S EENTRO = 0.01425185 eigenvalues EBANDS = -566.36431532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34942337 eV energy without entropy = -91.36367522 energy(sigma->0) = -91.35417399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2409000E-05 (-0.6683208E-07) number of electron 49.9999977 magnetization augmentation part 2.0599872 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.77136224 -Hartree energ DENC = -3047.66611546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80467641 PAW double counting = 5900.40686364 -5838.95309741 entropy T*S EENTRO = 0.01425283 eigenvalues EBANDS = -566.36251923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34942578 eV energy without entropy = -91.36367862 energy(sigma->0) = -91.35417673 -------------------------------------------------------------------------------------------------------- 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 -79.6762 2 -79.6975 3 -79.7395 4 -79.7268 5 -93.1426 6 -93.1222 7 -93.1754 8 -93.1228 9 -39.6870 10 -39.6548 11 -39.6891 12 -39.6352 13 -39.7240 14 -39.7177 15 -40.3447 16 -39.6808 17 -39.6551 18 -40.3542 E-fermi : -5.7253 XC(G=0): -2.5954 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3215 2.00000 2 -23.7939 2.00000 3 -23.7889 2.00000 4 -23.2395 2.00000 5 -14.2746 2.00000 6 -13.0463 2.00000 7 -13.0317 2.00000 8 -11.0404 2.00000 9 -10.2990 2.00000 10 -9.6757 2.00000 11 -9.4178 2.00000 12 -9.1954 2.00000 13 -9.1406 2.00000 14 -8.9598 2.00000 15 -8.7954 2.00000 16 -8.4833 2.00000 17 -8.1180 2.00000 18 -7.6940 2.00000 19 -7.6035 2.00000 20 -7.1518 2.00000 21 -6.9575 2.00000 22 -6.8313 2.00000 23 -6.2409 2.00162 24 -6.1781 2.00622 25 -5.8883 1.98778 26 0.1893 0.00000 27 0.4027 0.00000 28 0.4925 0.00000 29 0.6091 0.00000 30 0.7569 0.00000 31 1.3048 0.00000 32 1.4028 0.00000 33 1.4965 0.00000 34 1.5314 0.00000 35 1.7730 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3219 2.00000 2 -23.7945 2.00000 3 -23.7893 2.00000 4 -23.2400 2.00000 5 -14.2748 2.00000 6 -13.0468 2.00000 7 -13.0320 2.00000 8 -11.0409 2.00000 9 -10.2974 2.00000 10 -9.6778 2.00000 11 -9.4175 2.00000 12 -9.1966 2.00000 13 -9.1414 2.00000 14 -8.9603 2.00000 15 -8.7954 2.00000 16 -8.4838 2.00000 17 -8.1185 2.00000 18 -7.6946 2.00000 19 -7.6045 2.00000 20 -7.1531 2.00000 21 -6.9585 2.00000 22 -6.8324 2.00000 23 -6.2372 2.00177 24 -6.1785 2.00617 25 -5.8956 2.00430 26 0.3192 0.00000 27 0.3420 0.00000 28 0.6052 0.00000 29 0.6711 0.00000 30 0.7201 0.00000 31 0.9403 0.00000 32 1.4334 0.00000 33 1.4595 0.00000 34 1.6774 0.00000 35 1.7210 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3219 2.00000 2 -23.7944 2.00000 3 -23.7894 2.00000 4 -23.2400 2.00000 5 -14.2742 2.00000 6 -13.0484 2.00000 7 -13.0321 2.00000 8 -11.0394 2.00000 9 -10.2763 2.00000 10 -9.6537 2.00000 11 -9.4898 2.00000 12 -9.2737 2.00000 13 -9.1481 2.00000 14 -8.9005 2.00000 15 -8.7084 2.00000 16 -8.4837 2.00000 17 -8.1500 2.00000 18 -7.6915 2.00000 19 -7.6040 2.00000 20 -7.1538 2.00000 21 -6.9572 2.00000 22 -6.8455 2.00000 23 -6.2399 2.00166 24 -6.1824 2.00572 25 -5.8845 1.97807 26 0.2697 0.00000 27 0.4744 0.00000 28 0.5245 0.00000 29 0.6535 0.00000 30 0.9361 0.00000 31 1.1067 0.00000 32 1.2761 0.00000 33 1.3453 0.00000 34 1.5775 0.00000 35 1.6921 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3219 2.00000 2 -23.7945 2.00000 3 -23.7893 2.00000 4 -23.2400 2.00000 5 -14.2748 2.00000 6 -13.0466 2.00000 7 -13.0319 2.00000 8 -11.0409 2.00000 9 -10.2991 2.00000 10 -9.6761 2.00000 11 -9.4182 2.00000 12 -9.1958 2.00000 13 -9.1416 2.00000 14 -8.9605 2.00000 15 -8.7956 2.00000 16 -8.4829 2.00000 17 -8.1191 2.00000 18 -7.6946 2.00000 19 -7.6044 2.00000 20 -7.1531 2.00000 21 -6.9570 2.00000 22 -6.8322 2.00000 23 -6.2413 2.00161 24 -6.1798 2.00601 25 -5.8902 1.99212 26 0.3158 0.00000 27 0.4224 0.00000 28 0.4880 0.00000 29 0.6604 0.00000 30 0.7509 0.00000 31 0.8663 0.00000 32 1.3006 0.00000 33 1.6383 0.00000 34 1.6665 0.00000 35 1.7501 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3218 2.00000 2 -23.7944 2.00000 3 -23.7893 2.00000 4 -23.2399 2.00000 5 -14.2742 2.00000 6 -13.0486 2.00000 7 -13.0321 2.00000 8 -11.0394 2.00000 9 -10.2744 2.00000 10 -9.6554 2.00000 11 -9.4891 2.00000 12 -9.2738 2.00000 13 -9.1487 2.00000 14 -8.9005 2.00000 15 -8.7080 2.00000 16 -8.4837 2.00000 17 -8.1500 2.00000 18 -7.6915 2.00000 19 -7.6040 2.00000 20 -7.1539 2.00000 21 -6.9574 2.00000 22 -6.8456 2.00000 23 -6.2360 2.00182 24 -6.1818 2.00578 25 -5.8911 1.99428 26 0.3433 0.00000 27 0.5369 0.00000 28 0.5877 0.00000 29 0.6690 0.00000 30 0.9184 0.00000 31 1.0508 0.00000 32 1.2283 0.00000 33 1.3679 0.00000 34 1.4737 0.00000 35 1.5183 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3219 2.00000 2 -23.7945 2.00000 3 -23.7893 2.00000 4 -23.2400 2.00000 5 -14.2742 2.00000 6 -13.0485 2.00000 7 -13.0320 2.00000 8 -11.0395 2.00000 9 -10.2761 2.00000 10 -9.6538 2.00000 11 -9.4897 2.00000 12 -9.2736 2.00000 13 -9.1487 2.00000 14 -8.9006 2.00000 15 -8.7083 2.00000 16 -8.4827 2.00000 17 -8.1505 2.00000 18 -7.6916 2.00000 19 -7.6039 2.00000 20 -7.1540 2.00000 21 -6.9560 2.00000 22 -6.8452 2.00000 23 -6.2396 2.00167 24 -6.1833 2.00561 25 -5.8855 1.98063 26 0.3816 0.00000 27 0.4224 0.00000 28 0.5761 0.00000 29 0.7004 0.00000 30 0.9101 0.00000 31 1.0284 0.00000 32 1.2215 0.00000 33 1.3412 0.00000 34 1.5075 0.00000 35 1.6956 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3219 2.00000 2 -23.7943 2.00000 3 -23.7893 2.00000 4 -23.2401 2.00000 5 -14.2748 2.00000 6 -13.0468 2.00000 7 -13.0319 2.00000 8 -11.0410 2.00000 9 -10.2971 2.00000 10 -9.6777 2.00000 11 -9.4175 2.00000 12 -9.1965 2.00000 13 -9.1419 2.00000 14 -8.9605 2.00000 15 -8.7953 2.00000 16 -8.4829 2.00000 17 -8.1190 2.00000 18 -7.6947 2.00000 19 -7.6045 2.00000 20 -7.1534 2.00000 21 -6.9574 2.00000 22 -6.8320 2.00000 23 -6.2369 2.00178 24 -6.1794 2.00606 25 -5.8968 2.00675 26 0.3226 0.00000 27 0.3828 0.00000 28 0.5540 0.00000 29 0.6926 0.00000 30 0.8611 0.00000 31 1.0436 0.00000 32 1.2030 0.00000 33 1.4346 0.00000 34 1.5834 0.00000 35 1.7937 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3214 2.00000 2 -23.7940 2.00000 3 -23.7889 2.00000 4 -23.2396 2.00000 5 -14.2741 2.00000 6 -13.0484 2.00000 7 -13.0318 2.00000 8 -11.0389 2.00000 9 -10.2739 2.00000 10 -9.6551 2.00000 11 -9.4886 2.00000 12 -9.2734 2.00000 13 -9.1490 2.00000 14 -8.9002 2.00000 15 -8.7077 2.00000 16 -8.4824 2.00000 17 -8.1503 2.00000 18 -7.6910 2.00000 19 -7.6035 2.00000 20 -7.1536 2.00000 21 -6.9560 2.00000 22 -6.8445 2.00000 23 -6.2351 2.00185 24 -6.1825 2.00570 25 -5.8914 1.99503 26 0.3813 0.00000 27 0.5112 0.00000 28 0.5633 0.00000 29 0.6861 0.00000 30 1.0007 0.00000 31 1.1630 0.00000 32 1.2138 0.00000 33 1.3563 0.00000 34 1.5218 0.00000 35 1.6306 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.678 -16.759 -0.042 -0.020 0.002 0.053 0.025 -0.003 -16.759 20.564 0.054 0.025 -0.003 -0.068 -0.032 0.004 -0.042 0.054 -10.246 0.013 -0.037 12.656 -0.017 0.049 -0.020 0.025 0.013 -10.252 0.066 -0.017 12.665 -0.088 0.002 -0.003 -0.037 0.066 -10.340 0.049 -0.088 12.781 0.053 -0.068 12.656 -0.017 0.049 -15.552 0.023 -0.066 0.025 -0.032 -0.017 12.665 -0.088 0.023 -15.564 0.118 -0.003 0.004 0.049 -0.088 12.781 -0.066 0.118 -15.720 total augmentation occupancy for first ion, spin component: 1 3.013 0.575 0.148 0.068 -0.008 0.060 0.028 -0.003 0.575 0.140 0.137 0.065 -0.008 0.027 0.013 -0.002 0.148 0.137 2.265 -0.029 0.073 0.279 -0.018 0.050 0.068 0.065 -0.029 2.300 -0.125 -0.018 0.293 -0.089 -0.008 -0.008 0.073 -0.125 2.457 0.050 -0.089 0.409 0.060 0.027 0.279 -0.018 0.050 0.039 -0.005 0.014 0.028 0.013 -0.018 0.293 -0.089 -0.005 0.043 -0.025 -0.003 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 80.01833 1255.53476 -255.78385 -78.47421 -63.18248 -727.35750 Hartree 788.80478 1704.50661 554.35119 -58.08522 -42.08189 -470.98970 E(xc) -204.62024 -204.02391 -204.69207 -0.05066 -0.09754 -0.63547 Local -1449.53069 -3520.22948 -883.68688 135.64576 101.68419 1173.71896 n-local 15.37261 14.47559 14.95469 -0.03739 0.17772 0.72476 augment 7.61374 6.96745 7.88684 0.04597 0.07486 0.78284 Kinetic 752.02335 732.63565 756.21519 0.86682 3.51863 23.57337 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7850495 -2.6002712 -3.2218466 -0.0889210 0.0934877 -0.1827436 in kB -4.4621432 -4.1660956 -5.1619695 -0.1424671 0.1497839 -0.2927877 external PRESSURE = -4.5967361 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 ----------------------------------------------------------------------------------------------- -.355E+02 0.189E+03 0.579E+02 0.364E+02 -.206E+03 -.661E+02 -.102E+01 0.173E+02 0.819E+01 0.687E-04 0.228E-03 0.265E-03 -.118E+03 -.404E+02 0.168E+03 0.120E+03 0.412E+02 -.186E+03 -.168E+01 -.838E+00 0.185E+02 0.174E-03 0.195E-03 -.493E-03 0.720E+02 0.535E+02 -.190E+03 -.672E+02 -.581E+02 0.209E+03 -.477E+01 0.461E+01 -.187E+02 -.516E-05 -.479E-05 0.667E-03 0.968E+02 -.156E+03 0.204E+02 -.110E+03 0.167E+03 -.291E+02 0.132E+02 -.104E+02 0.882E+01 -.110E-04 0.131E-03 0.640E-04 0.113E+03 0.141E+03 -.254E+02 -.116E+03 -.143E+03 0.254E+02 0.260E+01 0.223E+01 -.453E-01 -.710E-03 0.518E-03 0.914E-03 -.169E+03 0.765E+02 0.414E+02 0.172E+03 -.776E+02 -.412E+02 -.325E+01 0.116E+01 -.194E+00 0.506E-03 0.968E-03 -.405E-03 0.111E+03 -.890E+02 -.130E+03 -.113E+03 0.906E+02 0.132E+03 0.184E+01 -.165E+01 -.228E+01 0.170E-03 -.567E-03 0.112E-03 -.819E+02 -.153E+03 0.586E+02 0.835E+02 0.155E+03 -.591E+02 -.156E+01 -.285E+01 0.513E+00 0.120E-03 -.442E-03 -.180E-03 0.831E+01 0.402E+02 -.325E+02 -.822E+01 -.427E+02 0.346E+02 -.852E-01 0.247E+01 -.204E+01 -.552E-04 -.200E-04 0.625E-04 0.459E+02 0.168E+02 0.250E+02 -.483E+02 -.170E+02 -.269E+02 0.249E+01 0.165E+00 0.194E+01 -.611E-04 0.104E-04 0.419E-04 -.300E+02 0.252E+02 0.395E+02 0.312E+02 -.267E+02 -.421E+02 -.121E+01 0.145E+01 0.262E+01 0.489E-04 0.210E-04 -.687E-04 -.459E+02 0.731E+01 -.283E+02 0.480E+02 -.717E+01 0.306E+02 -.208E+01 -.123E+00 -.235E+01 0.555E-04 0.499E-04 0.265E-04 0.515E+02 -.144E+02 -.864E+01 -.547E+02 0.149E+02 0.834E+01 0.315E+01 -.473E+00 0.295E+00 -.742E-05 -.294E-04 0.479E-04 -.508E+01 -.248E+02 -.485E+02 0.626E+01 0.261E+02 0.512E+02 -.117E+01 -.128E+01 -.268E+01 0.684E-05 -.102E-04 0.366E-04 0.527E+01 -.127E+02 0.286E+02 -.424E+01 0.144E+02 -.329E+02 -.109E+01 -.173E+01 0.452E+01 0.269E-04 -.127E-04 0.438E-04 0.842E+00 -.322E+02 0.430E+02 -.151E+01 0.339E+02 -.456E+02 0.697E+00 -.173E+01 0.265E+01 0.292E-04 0.675E-05 -.299E-04 -.400E+02 -.319E+02 -.193E+02 0.422E+02 0.332E+02 0.211E+02 -.220E+01 -.136E+01 -.178E+01 -.134E-04 -.785E-05 -.103E-04 0.162E+02 -.407E+01 -.127E+02 -.173E+02 0.240E+01 0.170E+02 0.111E+01 0.177E+01 -.451E+01 0.428E-04 0.179E-04 -.101E-04 ----------------------------------------------------------------------------------------------- -.504E+01 -.869E+01 -.135E+02 -.924E-13 0.879E-13 -.284E-13 0.502E+01 0.866E+01 0.135E+02 0.385E-03 0.105E-02 0.108E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72479 2.13420 4.94859 -0.078435 -0.034220 0.034243 5.59727 4.51880 4.01610 0.066737 -0.044446 -0.015572 3.28499 3.54696 6.75503 -0.008937 0.047043 0.024476 3.68555 5.84753 5.38112 -0.112719 -0.045344 0.146840 3.35964 2.16490 5.86502 0.025386 -0.058446 -0.049451 6.03126 2.99324 4.44971 0.006043 0.031863 -0.012434 2.96752 5.16105 6.69379 0.039907 -0.017414 -0.059406 5.06909 5.99328 4.50941 0.052815 0.009608 -0.030556 3.39775 1.02051 6.81053 0.010158 0.008392 0.004804 2.18372 2.09285 4.95344 -0.001037 -0.002029 0.000910 6.59064 2.32505 3.24948 -0.003603 -0.015107 -0.003279 7.01707 3.05718 5.56636 0.020650 0.020055 -0.009731 1.50437 5.38066 6.55880 -0.018552 0.010557 -0.002269 3.51298 5.76048 7.93985 0.002858 0.007760 0.008933 3.23563 8.78587 4.13436 -0.058824 -0.019014 0.196331 4.75598 6.78739 3.29834 0.032250 -0.003548 -0.019766 6.11440 6.63639 5.35765 0.000014 -0.004101 -0.017814 3.06820 8.51884 4.82299 0.025288 0.108394 -0.196260 ----------------------------------------------------------------------------------- total drift: -0.019291 -0.024895 -0.007912 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3494257819 eV energy without entropy= -91.3636786163 energy(sigma->0) = -91.35417673 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.216 2 1.236 2.975 0.005 4.215 3 1.237 2.971 0.005 4.213 4 1.236 2.974 0.005 4.215 5 0.672 0.955 0.305 1.932 6 0.672 0.957 0.307 1.936 7 0.673 0.956 0.304 1.933 8 0.673 0.958 0.307 1.939 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 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 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 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): 158.713 User time (sec): 157.909 System time (sec): 0.804 Elapsed time (sec): 158.840 Maximum memory used (kb): 894704. Average memory used (kb): N/A Minor page faults: 181127 Major page faults: 0 Voluntary context switches: 2797