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 05:32:38 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.465 0.253 0.488- 6 1.64 5 1.64 2 0.544 0.500 0.416- 6 1.63 8 1.65 3 0.294 0.351 0.676- 5 1.64 7 1.64 4 0.284 0.589 0.565- 18 0.97 7 1.65 5 0.326 0.230 0.571- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.592 0.347 0.444- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.254 0.507 0.705- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.563 0.663 0.399- 15 1.48 17 1.50 16 1.50 2 1.65 9 0.340 0.105 0.650- 5 1.48 10 0.216 0.219 0.471- 5 1.49 11 0.648 0.290 0.317- 6 1.49 12 0.694 0.345 0.554- 6 1.50 13 0.110 0.517 0.743- 7 1.49 14 0.341 0.556 0.814- 7 1.48 15 0.434 0.733 0.421- 8 1.48 16 0.610 0.691 0.260- 8 1.50 17 0.664 0.712 0.499- 8 1.50 18 0.232 0.666 0.539- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.465425350 0.252918990 0.488392500 0.544302790 0.500382320 0.416070910 0.293753910 0.350519530 0.676334580 0.283660890 0.588691700 0.564518120 0.325527930 0.229552910 0.571019200 0.592459510 0.346713440 0.443610050 0.253806830 0.506589860 0.704502840 0.562958880 0.663060490 0.399393780 0.340204560 0.104805680 0.650146190 0.215798420 0.218899270 0.471398700 0.647933790 0.290120740 0.316914610 0.693843240 0.345146670 0.553876210 0.110462350 0.517059280 0.743212260 0.341326680 0.556081880 0.813587130 0.433788320 0.732844330 0.420506920 0.609544670 0.691183010 0.259911040 0.663784070 0.711809970 0.498526960 0.231503850 0.666137790 0.539136110 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) 0.46542535 0.25291899 0.48839250 0.54430279 0.50038232 0.41607091 0.29375391 0.35051953 0.67633458 0.28366089 0.58869170 0.56451812 0.32552793 0.22955291 0.57101920 0.59245951 0.34671344 0.44361005 0.25380683 0.50658986 0.70450284 0.56295888 0.66306049 0.39939378 0.34020456 0.10480568 0.65014619 0.21579842 0.21889927 0.47139870 0.64793379 0.29012074 0.31691461 0.69384324 0.34514667 0.55387621 0.11046235 0.51705928 0.74321226 0.34132668 0.55608188 0.81358713 0.43378832 0.73284433 0.42050692 0.60954467 0.69118301 0.25991104 0.66378407 0.71180997 0.49852696 0.23150385 0.66613779 0.53913611 position of ions in cartesian coordinates (Angst): 4.65425350 2.52918990 4.88392500 5.44302790 5.00382320 4.16070910 2.93753910 3.50519530 6.76334580 2.83660890 5.88691700 5.64518120 3.25527930 2.29552910 5.71019200 5.92459510 3.46713440 4.43610050 2.53806830 5.06589860 7.04502840 5.62958880 6.63060490 3.99393780 3.40204560 1.04805680 6.50146190 2.15798420 2.18899270 4.71398700 6.47933790 2.90120740 3.16914610 6.93843240 3.45146670 5.53876210 1.10462350 5.17059280 7.43212260 3.41326680 5.56081880 8.13587130 4.33788320 7.32844330 4.20506920 6.09544670 6.91183010 2.59911040 6.63784070 7.11809970 4.98526960 2.31503850 6.66137790 5.39136110 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3632493E+03 (-0.1435723E+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 = 934.98126677 -Hartree energ DENC = -2728.26001672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90527247 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00148013 eigenvalues EBANDS = -276.10352162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.24929903 eV energy without entropy = 363.24781889 energy(sigma->0) = 363.24880565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3621408E+03 (-0.3493211E+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 = 934.98126677 -Hartree energ DENC = -2728.26001672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90527247 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00288646 eigenvalues EBANDS = -638.24570507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.10852190 eV energy without entropy = 1.10563544 energy(sigma->0) = 1.10755975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9725508E+02 (-0.9695881E+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 = 934.98126677 -Hartree energ DENC = -2728.26001672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90527247 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02239765 eigenvalues EBANDS = -735.52030009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.14656193 eV energy without entropy = -96.16895958 energy(sigma->0) = -96.15402781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4136459E+01 (-0.4126640E+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 = 934.98126677 -Hartree energ DENC = -2728.26001672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90527247 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02687660 eigenvalues EBANDS = -739.66123803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28302092 eV energy without entropy = -100.30989752 energy(sigma->0) = -100.29197979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.7841966E-01 (-0.7839241E-01) number of electron 49.9999877 magnetization augmentation part 2.6856720 magnetization Broyden mixing: rms(total) = 0.22352E+01 rms(broyden)= 0.22341E+01 rms(prec ) = 0.27489E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2728.26001672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90527247 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02658271 eigenvalues EBANDS = -739.73936379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36144058 eV energy without entropy = -100.38802329 energy(sigma->0) = -100.37030148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) : 0.8711381E+01 (-0.3111928E+01) number of electron 49.9999898 magnetization augmentation part 2.1219889 magnetization Broyden mixing: rms(total) = 0.11653E+01 rms(broyden)= 0.11649E+01 rms(prec ) = 0.13028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 1.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2832.59990274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65524944 PAW double counting = 3117.28591999 -3055.72366290 entropy T*S EENTRO = 0.02554590 eigenvalues EBANDS = -631.90962708 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65005942 eV energy without entropy = -91.67560532 energy(sigma->0) = -91.65857472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8632596E+00 (-0.1793618E+00) number of electron 49.9999900 magnetization augmentation part 2.0375823 magnetization Broyden mixing: rms(total) = 0.48269E+00 rms(broyden)= 0.48262E+00 rms(prec ) = 0.59302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 1.1328 1.4147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2859.77662246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.77359565 PAW double counting = 4747.29715778 -4685.85924240 entropy T*S EENTRO = 0.02617083 eigenvalues EBANDS = -605.86427718 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78679983 eV energy without entropy = -90.81297065 energy(sigma->0) = -90.79552344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4095091E+00 (-0.5679991E-01) number of electron 49.9999899 magnetization augmentation part 2.0581702 magnetization Broyden mixing: rms(total) = 0.16569E+00 rms(broyden)= 0.16566E+00 rms(prec ) = 0.23331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 2.1660 1.0974 1.0974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2876.05394125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.06578324 PAW double counting = 5487.48493993 -5426.06207928 entropy T*S EENTRO = 0.02479083 eigenvalues EBANDS = -590.45320217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37729075 eV energy without entropy = -90.40208158 energy(sigma->0) = -90.38555436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9344055E-01 (-0.1228472E-01) number of electron 49.9999899 magnetization augmentation part 2.0624599 magnetization Broyden mixing: rms(total) = 0.49343E-01 rms(broyden)= 0.49293E-01 rms(prec ) = 0.99036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 2.2766 1.1368 1.1368 0.8977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2891.62309486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03265406 PAW double counting = 5778.62774119 -5717.25551312 entropy T*S EENTRO = 0.02660689 eigenvalues EBANDS = -575.70866233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28385020 eV energy without entropy = -90.31045709 energy(sigma->0) = -90.29271917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.1022554E-01 (-0.3182758E-02) number of electron 49.9999899 magnetization augmentation part 2.0559188 magnetization Broyden mixing: rms(total) = 0.34789E-01 rms(broyden)= 0.34777E-01 rms(prec ) = 0.70771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 2.2304 1.5513 0.8864 1.0555 1.0555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2897.46877392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29346258 PAW double counting = 5812.85122970 -5751.49124981 entropy T*S EENTRO = 0.02602311 eigenvalues EBANDS = -570.10073429 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27362466 eV energy without entropy = -90.29964777 energy(sigma->0) = -90.28229903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2481555E-02 (-0.1399936E-02) number of electron 49.9999899 magnetization augmentation part 2.0550207 magnetization Broyden mixing: rms(total) = 0.29775E-01 rms(broyden)= 0.29713E-01 rms(prec ) = 0.58109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 2.3391 2.3391 1.0631 1.0631 0.7968 0.7968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2901.42081980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38520443 PAW double counting = 5790.52133540 -5729.13941603 entropy T*S EENTRO = 0.02456949 eigenvalues EBANDS = -566.26339767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27610622 eV energy without entropy = -90.30067571 energy(sigma->0) = -90.28429605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.8508331E-03 (-0.4355964E-03) number of electron 49.9999899 magnetization augmentation part 2.0540689 magnetization Broyden mixing: rms(total) = 0.12460E-01 rms(broyden)= 0.12400E-01 rms(prec ) = 0.29530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 2.6152 2.6152 1.1800 1.1800 0.9727 0.7697 0.7697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2904.83141862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48631582 PAW double counting = 5782.77639898 -5721.38583727 entropy T*S EENTRO = 0.02583435 eigenvalues EBANDS = -562.96466828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27695705 eV energy without entropy = -90.30279140 energy(sigma->0) = -90.28556850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.4461438E-02 (-0.3310485E-03) number of electron 49.9999899 magnetization augmentation part 2.0560135 magnetization Broyden mixing: rms(total) = 0.10078E-01 rms(broyden)= 0.10073E-01 rms(prec ) = 0.20010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4799 3.0031 2.5228 1.6445 1.1267 1.1267 0.9245 0.7454 0.7454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2906.27140531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47818352 PAW double counting = 5760.08654776 -5698.67560577 entropy T*S EENTRO = 0.02514432 eigenvalues EBANDS = -561.54070097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28141849 eV energy without entropy = -90.30656281 energy(sigma->0) = -90.28979993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3292911E-02 (-0.8181908E-04) number of electron 49.9999899 magnetization augmentation part 2.0556359 magnetization Broyden mixing: rms(total) = 0.56066E-02 rms(broyden)= 0.55944E-02 rms(prec ) = 0.11503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7017 4.6428 2.6672 2.1812 1.1509 1.1509 1.0792 0.9509 0.7463 0.7463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2907.79246083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51359995 PAW double counting = 5761.78333635 -5700.37238884 entropy T*S EENTRO = 0.02557686 eigenvalues EBANDS = -560.05879285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28471140 eV energy without entropy = -90.31028826 energy(sigma->0) = -90.29323702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3519945E-02 (-0.8096655E-04) number of electron 49.9999899 magnetization augmentation part 2.0543158 magnetization Broyden mixing: rms(total) = 0.31672E-02 rms(broyden)= 0.31647E-02 rms(prec ) = 0.58991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6856 5.0192 2.6536 2.2576 1.1031 1.1031 1.2075 1.0486 0.9713 0.7460 0.7460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2908.62206288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51827655 PAW double counting = 5759.33874681 -5697.92921312 entropy T*S EENTRO = 0.02538706 eigenvalues EBANDS = -559.23578373 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28823135 eV energy without entropy = -90.31361840 energy(sigma->0) = -90.29669370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1774386E-02 (-0.1897100E-04) number of electron 49.9999899 magnetization augmentation part 2.0547010 magnetization Broyden mixing: rms(total) = 0.16706E-02 rms(broyden)= 0.16692E-02 rms(prec ) = 0.36126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8257 6.0247 2.9329 2.3988 1.8853 1.1632 1.1632 1.0469 1.0469 0.9230 0.7488 0.7488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2908.69474346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51304737 PAW double counting = 5758.66066687 -5697.24978702 entropy T*S EENTRO = 0.02549550 eigenvalues EBANDS = -559.16110294 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29000573 eV energy without entropy = -90.31550123 energy(sigma->0) = -90.29850423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1424066E-02 (-0.2447369E-04) number of electron 49.9999899 magnetization augmentation part 2.0553236 magnetization Broyden mixing: rms(total) = 0.18534E-02 rms(broyden)= 0.18517E-02 rms(prec ) = 0.25952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7652 6.1883 2.9046 2.4881 1.9815 0.7475 0.7475 1.0895 1.0895 1.0797 1.0797 0.9007 0.8852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2908.65918879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50437814 PAW double counting = 5757.86942127 -5696.45799836 entropy T*S EENTRO = 0.02539518 eigenvalues EBANDS = -559.18985520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29142980 eV energy without entropy = -90.31682498 energy(sigma->0) = -90.29989486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2411558E-03 (-0.2803294E-05) number of electron 49.9999899 magnetization augmentation part 2.0550466 magnetization Broyden mixing: rms(total) = 0.91049E-03 rms(broyden)= 0.91029E-03 rms(prec ) = 0.14172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9034 6.9778 3.5110 2.4901 2.4901 1.2278 1.2278 1.2987 1.2987 0.7493 0.7493 0.9712 0.8759 0.8759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2908.70507651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50700713 PAW double counting = 5759.58581666 -5698.17531676 entropy T*S EENTRO = 0.02540926 eigenvalues EBANDS = -559.14592869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29167095 eV energy without entropy = -90.31708021 energy(sigma->0) = -90.30014071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.3359317E-03 (-0.9997620E-05) number of electron 49.9999899 magnetization augmentation part 2.0546069 magnetization Broyden mixing: rms(total) = 0.13552E-02 rms(broyden)= 0.13543E-02 rms(prec ) = 0.17599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8532 7.1237 3.9645 2.6016 2.3165 1.5473 1.1188 1.1188 1.0337 1.0337 0.9050 0.7492 0.7492 0.8416 0.8416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2908.69993349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50646984 PAW double counting = 5760.51268102 -5699.10248769 entropy T*S EENTRO = 0.02541518 eigenvalues EBANDS = -559.15056970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29200688 eV energy without entropy = -90.31742206 energy(sigma->0) = -90.30047861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1515716E-04 (-0.6233672E-06) number of electron 49.9999899 magnetization augmentation part 2.0546841 magnetization Broyden mixing: rms(total) = 0.92617E-03 rms(broyden)= 0.92604E-03 rms(prec ) = 0.12050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8239 7.2845 3.9787 2.5868 2.3268 1.5645 0.9956 0.9956 1.1587 1.1587 0.7488 0.7488 1.0529 1.0529 0.9234 0.7814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2908.69507144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50629743 PAW double counting = 5760.41592522 -5699.00557911 entropy T*S EENTRO = 0.02542989 eigenvalues EBANDS = -559.15544201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29202204 eV energy without entropy = -90.31745194 energy(sigma->0) = -90.30049867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.3916158E-04 (-0.2307196E-05) number of electron 49.9999899 magnetization augmentation part 2.0548979 magnetization Broyden mixing: rms(total) = 0.32099E-03 rms(broyden)= 0.31941E-03 rms(prec ) = 0.46387E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8853 7.5616 4.4542 2.5997 2.5997 1.7332 1.7332 1.0485 1.0485 1.1347 1.1347 0.7488 0.7488 0.9631 0.9631 0.8964 0.7957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2908.67777913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50553488 PAW double counting = 5759.89130168 -5698.48080598 entropy T*S EENTRO = 0.02542639 eigenvalues EBANDS = -559.17215700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29206120 eV energy without entropy = -90.31748759 energy(sigma->0) = -90.30053667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) :-0.4747700E-04 (-0.6715088E-06) number of electron 49.9999899 magnetization augmentation part 2.0549095 magnetization Broyden mixing: rms(total) = 0.41779E-03 rms(broyden)= 0.41762E-03 rms(prec ) = 0.52827E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8565 7.6713 4.6453 2.6904 2.5318 2.1539 1.5758 0.9498 0.9498 1.1295 1.1295 0.7488 0.7488 1.0334 1.0334 0.8859 0.8859 0.7981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2908.66859998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50514402 PAW double counting = 5759.27247799 -5697.86202448 entropy T*S EENTRO = 0.02541710 eigenvalues EBANDS = -559.18094129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29210868 eV energy without entropy = -90.31752578 energy(sigma->0) = -90.30058105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.6764672E-05 (-0.1488548E-06) number of electron 49.9999899 magnetization augmentation part 2.0549095 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.98126677 -Hartree energ DENC = -2908.66913715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50525028 PAW double counting = 5759.33149246 -5697.92097797 entropy T*S EENTRO = 0.02541983 eigenvalues EBANDS = -559.18058085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29211545 eV energy without entropy = -90.31753528 energy(sigma->0) = -90.30058872 -------------------------------------------------------------------------------------------------------- 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 -79.6368 2 -79.5706 3 -79.6095 4 -79.5421 5 -93.0548 6 -93.0831 7 -92.8940 8 -92.6287 9 -39.6180 10 -39.5956 11 -39.5876 12 -39.5894 13 -39.4918 14 -39.3997 15 -39.5949 16 -39.5156 17 -39.5970 18 -43.9859 E-fermi : -5.6814 XC(G=0): -2.6557 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1898 2.00000 2 -23.9058 2.00000 3 -23.5855 2.00000 4 -23.2731 2.00000 5 -14.0908 2.00000 6 -13.4088 2.00000 7 -12.5351 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-.150E+02 0.295E+02 0.110E+02 0.281E-02 -.304E-02 -.137E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65425 2.52919 4.88393 0.079862 0.081181 -0.009623 5.44303 5.00382 4.16071 0.030936 -0.073744 -0.002224 2.93754 3.50520 6.76335 0.041562 -0.122691 0.071955 2.83661 5.88692 5.64518 -0.056618 0.038780 -0.044410 3.25528 2.29553 5.71019 0.077288 -0.000402 -0.074179 5.92460 3.46713 4.43610 -0.008704 0.000690 -0.004456 2.53807 5.06590 7.04503 -0.069723 0.112615 0.069567 5.62959 6.63060 3.99394 0.093497 -0.053498 -0.111412 3.40205 1.04806 6.50146 -0.004571 -0.042759 0.019357 2.15798 2.18899 4.71399 -0.065436 -0.012978 -0.038050 6.47934 2.90121 3.16915 -0.041520 0.005679 0.106254 6.93843 3.45147 5.53876 -0.055939 0.012026 -0.085617 1.10462 5.17059 7.43212 -0.062861 -0.017070 -0.009274 3.41327 5.56082 8.13587 0.052795 -0.008136 0.056838 4.33788 7.32844 4.20507 0.010888 0.052775 -0.033271 6.09545 6.91183 2.59911 0.057272 0.011570 0.073351 6.63784 7.11810 4.98527 -0.012806 0.022868 -0.042793 2.31504 6.66138 5.39136 -0.065922 -0.006904 0.057988 ----------------------------------------------------------------------------------- total drift: -0.003975 0.001457 0.026457 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2921154452 eV energy without entropy= -90.3175352778 energy(sigma->0) = -90.30058872 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.978 0.004 4.216 2 1.231 2.982 0.004 4.217 3 1.234 2.985 0.005 4.223 4 1.243 2.957 0.010 4.210 5 0.670 0.958 0.312 1.940 6 0.667 0.953 0.311 1.931 7 0.674 0.967 0.307 1.947 8 0.686 0.976 0.204 1.866 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.154 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.77 1.16 26.08 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 161.828 User time (sec): 161.028 System time (sec): 0.800 Elapsed time (sec): 161.936 Maximum memory used (kb): 888124. Average memory used (kb): N/A Minor page faults: 190972 Major page faults: 0 Voluntary context switches: 2540