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 02:27:04 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.221 0.490- 5 1.64 6 1.65 2 0.569 0.459 0.403- 6 1.64 8 1.65 3 0.325 0.350 0.679- 7 1.65 5 1.65 4 0.373 0.580 0.544- 8 1.65 7 1.65 5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.605 0.305 0.446- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.300 0.513 0.676- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.509 0.604 0.453- 16 1.48 17 1.49 2 1.65 4 1.65 9 0.329 0.098 0.660- 5 1.48 10 0.216 0.226 0.483- 5 1.49 11 0.662 0.237 0.327- 6 1.49 12 0.702 0.311 0.560- 6 1.50 13 0.155 0.541 0.665- 7 1.49 14 0.358 0.569 0.801- 7 1.49 15 0.332 0.863 0.429- 18 0.75 16 0.473 0.679 0.330- 8 1.48 17 0.609 0.678 0.536- 8 1.49 18 0.292 0.817 0.473- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470753710 0.221121120 0.490049850 0.568713220 0.459344470 0.402856240 0.324960690 0.350231220 0.678956130 0.373025940 0.580396740 0.543974840 0.331610500 0.220558820 0.576873670 0.605484640 0.305125210 0.445902900 0.300053820 0.512882090 0.675946820 0.508520550 0.603969220 0.453379120 0.328536020 0.097954190 0.660340000 0.216192030 0.226404650 0.482606800 0.662369240 0.237028970 0.326638970 0.701579110 0.311304470 0.560288440 0.154550870 0.541088000 0.664545790 0.357744390 0.568837590 0.801033010 0.331918320 0.863122650 0.428648430 0.472500890 0.678671820 0.330432070 0.609075560 0.677784680 0.535741540 0.292496680 0.816692060 0.472843320 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) 0.47075371 0.22112112 0.49004985 0.56871322 0.45934447 0.40285624 0.32496069 0.35023122 0.67895613 0.37302594 0.58039674 0.54397484 0.33161050 0.22055882 0.57687367 0.60548464 0.30512521 0.44590290 0.30005382 0.51288209 0.67594682 0.50852055 0.60396922 0.45337912 0.32853602 0.09795419 0.66034000 0.21619203 0.22640465 0.48260680 0.66236924 0.23702897 0.32663897 0.70157911 0.31130447 0.56028844 0.15455087 0.54108800 0.66454579 0.35774439 0.56883759 0.80103301 0.33191832 0.86312265 0.42864843 0.47250089 0.67867182 0.33043207 0.60907556 0.67778468 0.53574154 0.29249668 0.81669206 0.47284332 position of ions in cartesian coordinates (Angst): 4.70753710 2.21121120 4.90049850 5.68713220 4.59344470 4.02856240 3.24960690 3.50231220 6.78956130 3.73025940 5.80396740 5.43974840 3.31610500 2.20558820 5.76873670 6.05484640 3.05125210 4.45902900 3.00053820 5.12882090 6.75946820 5.08520550 6.03969220 4.53379120 3.28536020 0.97954190 6.60340000 2.16192030 2.26404650 4.82606800 6.62369240 2.37028970 3.26638970 7.01579110 3.11304470 5.60288440 1.54550870 5.41088000 6.64545790 3.57744390 5.68837590 8.01033010 3.31918320 8.63122650 4.28648430 4.72500890 6.78671820 3.30432070 6.09075560 6.77784680 5.35741540 2.92496680 8.16692060 4.72843320 -------------------------------------------------------------------------------------------------------- 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 1340 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) : 0.3743954E+03 (-0.1427565E+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 = 1078.15707614 -Hartree energ DENC = -2870.45516579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08212238 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00633957 eigenvalues EBANDS = -266.11983919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.39535109 eV energy without entropy = 374.38901152 energy(sigma->0) = 374.39323790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3712391E+03 (-0.3584525E+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 = 1078.15707614 -Hartree energ DENC = -2870.45516579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08212238 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00462859 eigenvalues EBANDS = -637.35726921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.15621009 eV energy without entropy = 3.15158150 energy(sigma->0) = 3.15466723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9989901E+02 (-0.9955945E+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 = 1078.15707614 -Hartree energ DENC = -2870.45516579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08212238 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01505288 eigenvalues EBANDS = -737.26669867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.74279508 eV energy without entropy = -96.75784796 energy(sigma->0) = -96.74781270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4401909E+01 (-0.4391397E+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 = 1078.15707614 -Hartree energ DENC = -2870.45516579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08212238 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01924208 eigenvalues EBANDS = -741.67279665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.14470386 eV energy without entropy = -101.16394594 energy(sigma->0) = -101.15111788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8760108E-01 (-0.8756618E-01) number of electron 50.0000178 magnetization augmentation part 2.6964312 magnetization Broyden mixing: rms(total) = 0.22607E+01 rms(broyden)= 0.22598E+01 rms(prec ) = 0.27639E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -2870.45516579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08212238 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01886688 eigenvalues EBANDS = -741.76002253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23230494 eV energy without entropy = -101.25117181 energy(sigma->0) = -101.23859390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) : 0.8613359E+01 (-0.3083986E+01) number of electron 50.0000150 magnetization augmentation part 2.1270397 magnetization Broyden mixing: rms(total) = 0.11837E+01 rms(broyden)= 0.11833E+01 rms(prec ) = 0.13160E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1871 1.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -2972.11017386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88927262 PAW double counting = 3144.73085231 -3083.11155536 entropy T*S EENTRO = 0.01935938 eigenvalues EBANDS = -636.82892876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.61894634 eV energy without entropy = -92.63830572 energy(sigma->0) = -92.62539947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8580286E+00 (-0.1697861E+00) number of electron 50.0000148 magnetization augmentation part 2.0414331 magnetization Broyden mixing: rms(total) = 0.47948E+00 rms(broyden)= 0.47941E+00 rms(prec ) = 0.58378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 1.1157 1.4369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -2998.27565290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.04428731 PAW double counting = 4839.04129687 -4777.54137947 entropy T*S EENTRO = 0.01661147 eigenvalues EBANDS = -611.83830840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76091779 eV energy without entropy = -91.77752926 energy(sigma->0) = -91.76645494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3768985E+00 (-0.5562072E-01) number of electron 50.0000149 magnetization augmentation part 2.0609320 magnetization Broyden mixing: rms(total) = 0.16214E+00 rms(broyden)= 0.16213E+00 rms(prec ) = 0.22152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4706 2.1912 1.1102 1.1102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3013.89703454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.34235794 PAW double counting = 5599.22891465 -5537.73758312 entropy T*S EENTRO = 0.01480019 eigenvalues EBANDS = -597.12770176 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38401931 eV energy without entropy = -91.39881950 energy(sigma->0) = -91.38895271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8207530E-01 (-0.1302422E-01) number of electron 50.0000149 magnetization augmentation part 2.0627811 magnetization Broyden mixing: rms(total) = 0.42387E-01 rms(broyden)= 0.42367E-01 rms(prec ) = 0.85601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5895 2.4565 1.0953 1.0953 1.7110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3029.67846225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34197795 PAW double counting = 5896.22341734 -5834.78550164 entropy T*S EENTRO = 0.01468134 eigenvalues EBANDS = -582.21028408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30194400 eV energy without entropy = -91.31662534 energy(sigma->0) = -91.30683778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8902568E-02 (-0.4532715E-02) number of electron 50.0000148 magnetization augmentation part 2.0522599 magnetization Broyden mixing: rms(total) = 0.30234E-01 rms(broyden)= 0.30222E-01 rms(prec ) = 0.53003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6627 2.5150 2.5150 0.9559 1.1639 1.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3039.72453717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73786010 PAW double counting = 5909.36264701 -5847.93987494 entropy T*S EENTRO = 0.01507025 eigenvalues EBANDS = -572.53643402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29304144 eV energy without entropy = -91.30811168 energy(sigma->0) = -91.29806485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4885469E-02 (-0.1392461E-02) number of electron 50.0000149 magnetization augmentation part 2.0598990 magnetization Broyden mixing: rms(total) = 0.15874E-01 rms(broyden)= 0.15865E-01 rms(prec ) = 0.30380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6636 2.7820 1.9675 1.9675 0.9517 1.1564 1.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3040.92761531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63436706 PAW double counting = 5820.81104765 -5759.33971053 entropy T*S EENTRO = 0.01501323 eigenvalues EBANDS = -571.28325634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29792691 eV energy without entropy = -91.31294013 energy(sigma->0) = -91.30293131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2796568E-02 (-0.2849029E-03) number of electron 50.0000149 magnetization augmentation part 2.0598250 magnetization Broyden mixing: rms(total) = 0.10739E-01 rms(broyden)= 0.10738E-01 rms(prec ) = 0.19152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7778 3.6059 2.5203 2.0655 1.1454 1.1454 0.9811 0.9811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3043.82115471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73983033 PAW double counting = 5845.96501151 -5784.49304861 entropy T*S EENTRO = 0.01495051 eigenvalues EBANDS = -568.49853984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30072347 eV energy without entropy = -91.31567398 energy(sigma->0) = -91.30570698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.3443878E-02 (-0.1499995E-03) number of electron 50.0000149 magnetization augmentation part 2.0576110 magnetization Broyden mixing: rms(total) = 0.47647E-02 rms(broyden)= 0.47616E-02 rms(prec ) = 0.92891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7928 3.9517 2.4701 2.1268 0.9366 1.2288 1.2288 1.1997 1.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3045.46521136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75716955 PAW double counting = 5844.94089727 -5783.46901218 entropy T*S EENTRO = 0.01499706 eigenvalues EBANDS = -566.87523502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30416735 eV energy without entropy = -91.31916441 energy(sigma->0) = -91.30916637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3487180E-02 (-0.8672313E-04) number of electron 50.0000149 magnetization augmentation part 2.0577000 magnetization Broyden mixing: rms(total) = 0.39798E-02 rms(broyden)= 0.39775E-02 rms(prec ) = 0.63259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8927 5.3472 2.6316 2.3698 1.5180 0.9040 1.0621 1.0621 1.0697 1.0697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3045.96484467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75622371 PAW double counting = 5848.53147910 -5787.05999946 entropy T*S EENTRO = 0.01507332 eigenvalues EBANDS = -566.37781385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30765453 eV energy without entropy = -91.32272785 energy(sigma->0) = -91.31267897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1272689E-02 (-0.2864014E-04) number of electron 50.0000148 magnetization augmentation part 2.0566526 magnetization Broyden mixing: rms(total) = 0.39014E-02 rms(broyden)= 0.39004E-02 rms(prec ) = 0.53860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8814 5.8120 2.7148 2.2428 1.8691 1.1160 1.1160 0.9337 0.9337 1.0378 1.0378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3046.32000966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76888977 PAW double counting = 5854.18553181 -5792.71731707 entropy T*S EENTRO = 0.01505477 eigenvalues EBANDS = -566.03330418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30892722 eV energy without entropy = -91.32398199 energy(sigma->0) = -91.31394548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1056312E-02 (-0.2770057E-04) number of electron 50.0000149 magnetization augmentation part 2.0572826 magnetization Broyden mixing: rms(total) = 0.15983E-02 rms(broyden)= 0.15959E-02 rms(prec ) = 0.26044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9827 6.8069 3.1324 2.5329 1.9273 1.1655 1.1655 1.2081 0.9804 0.9463 0.9722 0.9722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3046.20434871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75772497 PAW double counting = 5848.45134752 -5786.98098670 entropy T*S EENTRO = 0.01501544 eigenvalues EBANDS = -566.14096340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30998353 eV energy without entropy = -91.32499898 energy(sigma->0) = -91.31498868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.6889119E-03 (-0.8167299E-05) number of electron 50.0000149 magnetization augmentation part 2.0576583 magnetization Broyden mixing: rms(total) = 0.14453E-02 rms(broyden)= 0.14449E-02 rms(prec ) = 0.19200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9690 6.9620 3.3008 2.5314 2.0960 1.6419 1.1408 1.1408 0.9609 0.9609 0.9191 0.9868 0.9868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3046.15680601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75392527 PAW double counting = 5847.68626139 -5786.21525822 entropy T*S EENTRO = 0.01501706 eigenvalues EBANDS = -566.18603927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31067244 eV energy without entropy = -91.32568950 energy(sigma->0) = -91.31567813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.2674405E-03 (-0.4127492E-05) number of electron 50.0000149 magnetization augmentation part 2.0577686 magnetization Broyden mixing: rms(total) = 0.10859E-02 rms(broyden)= 0.10854E-02 rms(prec ) = 0.13636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0179 7.1869 3.9156 2.5110 2.5110 1.7686 1.1705 1.1705 1.0846 1.0846 0.9307 0.9307 0.9841 0.9841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3046.10980881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75123413 PAW double counting = 5846.64907948 -5785.17763520 entropy T*S EENTRO = 0.01502890 eigenvalues EBANDS = -566.23106572 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31093988 eV energy without entropy = -91.32596879 energy(sigma->0) = -91.31594952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1160791E-03 (-0.1926432E-05) number of electron 50.0000149 magnetization augmentation part 2.0575456 magnetization Broyden mixing: rms(total) = 0.56469E-03 rms(broyden)= 0.56440E-03 rms(prec ) = 0.71762E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0266 7.6497 4.3526 2.7056 2.4080 1.8438 0.9923 0.9923 1.1907 1.1907 1.1146 1.0436 1.0436 0.9226 0.9226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3046.12753936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75251103 PAW double counting = 5847.57979004 -5786.10889064 entropy T*S EENTRO = 0.01503456 eigenvalues EBANDS = -566.21418894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31105596 eV energy without entropy = -91.32609052 energy(sigma->0) = -91.31606748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3152108E-04 (-0.6606657E-06) number of electron 50.0000149 magnetization augmentation part 2.0574096 magnetization Broyden mixing: rms(total) = 0.33210E-03 rms(broyden)= 0.33192E-03 rms(prec ) = 0.43482E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0182 7.6624 4.5275 2.5429 2.3713 2.1833 1.0234 1.0234 1.3469 1.3469 1.2007 1.2007 1.0313 0.9434 0.9340 0.9340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3046.13973876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75345400 PAW double counting = 5848.22666066 -5786.75595738 entropy T*S EENTRO = 0.01503154 eigenvalues EBANDS = -566.20276486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31108748 eV energy without entropy = -91.32611902 energy(sigma->0) = -91.31609800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.2255443E-04 (-0.5789204E-06) number of electron 50.0000149 magnetization augmentation part 2.0574399 magnetization Broyden mixing: rms(total) = 0.21028E-03 rms(broyden)= 0.20998E-03 rms(prec ) = 0.27408E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0243 7.8768 4.7959 2.7299 2.7299 2.0555 1.8114 1.0194 1.0194 1.2291 1.2291 1.1324 1.1324 0.9340 0.9340 0.8800 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3046.13036560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75313937 PAW double counting = 5847.92177558 -5786.45094918 entropy T*S EENTRO = 0.01502494 eigenvalues EBANDS = -566.21196248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31111004 eV energy without entropy = -91.32613498 energy(sigma->0) = -91.31611835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.6846952E-05 (-0.2019571E-06) number of electron 50.0000149 magnetization augmentation part 2.0574399 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.15707614 -Hartree energ DENC = -3046.12944402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75302845 PAW double counting = 5847.85385410 -5786.38302162 entropy T*S EENTRO = 0.01502587 eigenvalues EBANDS = -566.21278700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31111689 eV energy without entropy = -91.32614276 energy(sigma->0) = -91.31612551 -------------------------------------------------------------------------------------------------------- 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 -79.7121 2 -79.6893 3 -79.7157 4 -79.7254 5 -93.1426 6 -93.1545 7 -93.1872 8 -93.1552 9 -39.6873 10 -39.6560 11 -39.6879 12 -39.6467 13 -39.7165 14 -39.7344 15 -40.3628 16 -39.6618 17 -39.6847 18 -40.3844 E-fermi : -5.7383 XC(G=0): -2.5952 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3043 2.00000 2 -23.7849 2.00000 3 -23.7718 2.00000 4 -23.2303 2.00000 5 -14.2644 2.00000 6 -13.0850 2.00000 7 -12.9833 2.00000 8 -11.0393 2.00000 9 -10.3019 2.00000 10 -9.6792 2.00000 11 -9.4879 2.00000 12 -9.2181 2.00000 13 -9.1506 2.00000 14 -8.9190 2.00000 15 -8.7407 2.00000 16 -8.4901 2.00000 17 -8.0873 2.00000 18 -7.6729 2.00000 19 -7.6363 2.00000 20 -7.1569 2.00000 21 -6.9575 2.00000 22 -6.8248 2.00000 23 -6.2133 2.00397 24 -6.1906 2.00628 25 -5.9010 1.98706 26 0.1787 0.00000 27 0.3688 0.00000 28 0.4762 0.00000 29 0.5801 0.00000 30 0.7607 0.00000 31 1.2949 0.00000 32 1.4147 0.00000 33 1.4942 0.00000 34 1.5462 0.00000 35 1.7465 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3047 2.00000 2 -23.7854 2.00000 3 -23.7722 2.00000 4 -23.2309 2.00000 5 -14.2646 2.00000 6 -13.0854 2.00000 7 -12.9835 2.00000 8 -11.0399 2.00000 9 -10.3003 2.00000 10 -9.6813 2.00000 11 -9.4880 2.00000 12 -9.2186 2.00000 13 -9.1517 2.00000 14 -8.9194 2.00000 15 -8.7409 2.00000 16 -8.4906 2.00000 17 -8.0880 2.00000 18 -7.6737 2.00000 19 -7.6373 2.00000 20 -7.1580 2.00000 21 -6.9584 2.00000 22 -6.8259 2.00000 23 -6.2110 2.00417 24 -6.1902 2.00632 25 -5.9078 2.00258 26 0.2816 0.00000 27 0.3555 0.00000 28 0.5605 0.00000 29 0.6511 0.00000 30 0.7387 0.00000 31 0.9651 0.00000 32 1.3613 0.00000 33 1.5188 0.00000 34 1.6391 0.00000 35 1.7028 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.340E+02 0.186E+03 0.650E+02 0.353E+02 -.202E+03 -.737E+02 -.118E+01 0.162E+02 0.871E+01 0.182E-03 0.211E-03 0.203E-03 -.130E+03 -.456E+02 0.163E+03 0.134E+03 0.476E+02 -.182E+03 -.425E+01 -.197E+01 0.188E+02 0.227E-03 0.203E-03 -.452E-03 0.754E+02 0.648E+02 -.194E+03 -.718E+02 -.717E+02 0.215E+03 -.362E+01 0.683E+01 -.203E+02 -.205E-03 0.610E-04 0.560E-03 0.911E+02 -.149E+03 0.121E+02 -.104E+03 0.158E+03 -.200E+02 0.124E+02 -.839E+01 0.805E+01 0.811E-04 0.241E-03 0.179E-03 0.117E+03 0.139E+03 -.106E+02 -.120E+03 -.141E+03 0.104E+02 0.253E+01 0.229E+01 0.303E+00 -.118E-02 0.259E-03 0.107E-02 -.167E+03 0.808E+02 0.364E+02 0.170E+03 -.816E+02 -.364E+02 -.340E+01 0.761E+00 0.548E-02 0.947E-03 0.131E-02 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2.20559 5.76874 -0.086526 0.033845 0.089670 6.05485 3.05125 4.45903 -0.019534 -0.052129 0.013394 3.00054 5.12882 6.75947 0.097831 0.083919 -0.193492 5.08521 6.03969 4.53379 -0.038542 -0.076878 -0.030294 3.28536 0.97954 6.60340 0.010122 -0.009532 0.012410 2.16192 2.26405 4.82607 0.035248 -0.009323 -0.007040 6.62369 2.37029 3.26639 0.005024 0.018945 0.059266 7.01579 3.11304 5.60288 -0.056569 -0.090832 -0.042137 1.54551 5.41088 6.64546 -0.006861 0.012771 -0.011997 3.57744 5.68838 8.01033 0.022317 0.002498 -0.010885 3.31918 8.63123 4.28648 -0.078757 0.053459 0.033121 4.72501 6.78672 3.30432 -0.012813 0.001827 0.038050 6.09076 6.77785 5.35742 -0.009814 -0.091643 -0.040321 2.92497 8.16692 4.72843 0.002613 0.104824 -0.033312 ----------------------------------------------------------------------------------- total drift: -0.012883 0.005356 -0.004006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3111168862 eV energy without entropy= -91.3261427558 energy(sigma->0) = -91.31612551 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.974 0.005 4.215 2 1.237 2.972 0.005 4.214 3 1.238 2.966 0.005 4.210 4 1.235 2.972 0.005 4.211 5 0.673 0.956 0.304 1.932 6 0.671 0.953 0.304 1.928 7 0.673 0.953 0.302 1.927 8 0.672 0.952 0.303 1.927 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 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.71 1.23 26.10 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): 158.001 User time (sec): 157.141 System time (sec): 0.860 Elapsed time (sec): 158.173 Maximum memory used (kb): 888660. Average memory used (kb): N/A Minor page faults: 166389 Major page faults: 0 Voluntary context switches: 2658