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 09:42:55 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 0.469 0.261 0.491- 5 1.64 6 1.64 2 0.565 0.506 0.436- 6 1.64 8 1.64 3 0.280 0.352 0.666- 5 1.64 7 1.64 4 0.209 0.576 0.551- 18 0.97 7 1.65 5 0.326 0.231 0.566- 10 1.48 9 1.49 3 1.64 1 1.64 6 0.602 0.347 0.450- 11 1.49 12 1.50 2 1.64 1 1.64 7 0.233 0.506 0.698- 14 1.49 13 1.50 3 1.64 4 1.65 8 0.590 0.665 0.405- 15 1.49 16 1.50 17 1.50 2 1.64 9 0.345 0.110 0.651- 5 1.49 10 0.224 0.212 0.460- 5 1.48 11 0.651 0.296 0.318- 6 1.49 12 0.704 0.330 0.557- 6 1.50 13 0.108 0.501 0.780- 7 1.50 14 0.342 0.575 0.773- 7 1.49 15 0.471 0.742 0.451- 8 1.49 16 0.606 0.684 0.257- 8 1.50 17 0.712 0.712 0.477- 8 1.50 18 0.176 0.667 0.543- 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) 0.468538830 0.260637170 0.491218750 0.565148120 0.505821640 0.435756400 0.279739940 0.352380300 0.665973720 0.209139870 0.576164760 0.550886570 0.325732080 0.231130150 0.566176850 0.601708170 0.347047190 0.449900630 0.232675520 0.505937240 0.698474830 0.589519380 0.665165670 0.404556250 0.344594420 0.110331790 0.651339350 0.224132030 0.211647610 0.459935400 0.650807190 0.296452740 0.318353260 0.704203570 0.329658890 0.557342360 0.107639420 0.500538030 0.780265100 0.342015640 0.574650190 0.772797240 0.470670790 0.742156740 0.450935470 0.606300250 0.684024100 0.257163200 0.711690310 0.712013430 0.477350010 0.175830380 0.666760110 0.542632960 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) 0.46853883 0.26063717 0.49121875 0.56514812 0.50582164 0.43575640 0.27973994 0.35238030 0.66597372 0.20913987 0.57616476 0.55088657 0.32573208 0.23113015 0.56617685 0.60170817 0.34704719 0.44990063 0.23267552 0.50593724 0.69847483 0.58951938 0.66516567 0.40455625 0.34459442 0.11033179 0.65133935 0.22413203 0.21164761 0.45993540 0.65080719 0.29645274 0.31835326 0.70420357 0.32965889 0.55734236 0.10763942 0.50053803 0.78026510 0.34201564 0.57465019 0.77279724 0.47067079 0.74215674 0.45093547 0.60630025 0.68402410 0.25716320 0.71169031 0.71201343 0.47735001 0.17583038 0.66676011 0.54263296 position of ions in cartesian coordinates (Angst): 4.68538830 2.60637170 4.91218750 5.65148120 5.05821640 4.35756400 2.79739940 3.52380300 6.65973720 2.09139870 5.76164760 5.50886570 3.25732080 2.31130150 5.66176850 6.01708170 3.47047190 4.49900630 2.32675520 5.05937240 6.98474830 5.89519380 6.65165670 4.04556250 3.44594420 1.10331790 6.51339350 2.24132030 2.11647610 4.59935400 6.50807190 2.96452740 3.18353260 7.04203570 3.29658890 5.57342360 1.07639420 5.00538030 7.80265100 3.42015640 5.74650190 7.72797240 4.70670790 7.42156740 4.50935470 6.06300250 6.84024100 2.57163200 7.11690310 7.12013430 4.77350010 1.75830380 6.66760110 5.42632960 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3655557E+03 (-0.1430469E+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 = 848.88543949 -Hartree energ DENC = -2643.01807409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74888187 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00564813 eigenvalues EBANDS = -272.79103077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.55568262 eV energy without entropy = 365.55003450 energy(sigma->0) = 365.55379991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3653943E+03 (-0.3544314E+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 = 848.88543949 -Hartree energ DENC = -2643.01807409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74888187 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00330649 eigenvalues EBANDS = -638.18299660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.16137515 eV energy without entropy = 0.15806866 energy(sigma->0) = 0.16027299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9622215E+02 (-0.9592832E+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 = 848.88543949 -Hartree energ DENC = -2643.01807409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74888187 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02292148 eigenvalues EBANDS = -734.42476523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.06077849 eV energy without entropy = -96.08369997 energy(sigma->0) = -96.06841898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4301988E+01 (-0.4293702E+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 = 848.88543949 -Hartree energ DENC = -2643.01807409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74888187 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02781090 eigenvalues EBANDS = -738.73164235 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36276619 eV energy without entropy = -100.39057709 energy(sigma->0) = -100.37203649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8475571E-01 (-0.8472856E-01) number of electron 50.0000076 magnetization augmentation part 2.6909177 magnetization Broyden mixing: rms(total) = 0.22347E+01 rms(broyden)= 0.22336E+01 rms(prec ) = 0.27498E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2643.01807409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74888187 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02764603 eigenvalues EBANDS = -738.81623319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.44752190 eV energy without entropy = -100.47516793 energy(sigma->0) = -100.45673724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) : 0.8763835E+01 (-0.3158969E+01) number of electron 50.0000063 magnetization augmentation part 2.1270659 magnetization Broyden mixing: rms(total) = 0.11705E+01 rms(broyden)= 0.11701E+01 rms(prec ) = 0.13080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 1.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2747.72679995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54494412 PAW double counting = 3114.09896492 -3052.54124724 entropy T*S EENTRO = 0.02609150 eigenvalues EBANDS = -630.60623047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68368643 eV energy without entropy = -91.70977793 energy(sigma->0) = -91.69238359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8425813E+00 (-0.1834976E+00) number of electron 50.0000064 magnetization augmentation part 2.0404391 magnetization Broyden mixing: rms(total) = 0.48546E+00 rms(broyden)= 0.48536E+00 rms(prec ) = 0.59652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 1.1260 1.3842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2774.42017907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.65067404 PAW double counting = 4740.06615688 -4678.63431268 entropy T*S EENTRO = 0.02485495 eigenvalues EBANDS = -605.04888988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84110508 eV energy without entropy = -90.86596003 energy(sigma->0) = -90.84939006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4121036E+00 (-0.5374570E-01) number of electron 50.0000063 magnetization augmentation part 2.0600425 magnetization Broyden mixing: rms(total) = 0.17846E+00 rms(broyden)= 0.17844E+00 rms(prec ) = 0.24425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 2.1454 1.0744 1.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2790.03236414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91235444 PAW double counting = 5448.64899676 -5387.22593139 entropy T*S EENTRO = 0.02437720 eigenvalues EBANDS = -590.27702506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42900150 eV energy without entropy = -90.45337870 energy(sigma->0) = -90.43712724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9332319E-01 (-0.1717467E-01) number of electron 50.0000064 magnetization augmentation part 2.0684412 magnetization Broyden mixing: rms(total) = 0.53900E-01 rms(broyden)= 0.53850E-01 rms(prec ) = 0.10328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3561 2.2536 1.1444 1.1444 0.8820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2805.16987670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89022256 PAW double counting = 5774.31895767 -5712.94761939 entropy T*S EENTRO = 0.02571040 eigenvalues EBANDS = -575.97366353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33567831 eV energy without entropy = -90.36138870 energy(sigma->0) = -90.34424844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1163315E-01 (-0.3458773E-02) number of electron 50.0000063 magnetization augmentation part 2.0594648 magnetization Broyden mixing: rms(total) = 0.33671E-01 rms(broyden)= 0.33659E-01 rms(prec ) = 0.68629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 2.0389 2.0389 1.0624 1.0624 0.7933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2811.51711170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18056420 PAW double counting = 5807.63429560 -5746.28169391 entropy T*S EENTRO = 0.02461079 eigenvalues EBANDS = -569.88530084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32404516 eV energy without entropy = -90.34865595 energy(sigma->0) = -90.33224876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1833213E-02 (-0.9927895E-03) number of electron 50.0000063 magnetization augmentation part 2.0558709 magnetization Broyden mixing: rms(total) = 0.19233E-01 rms(broyden)= 0.19230E-01 rms(prec ) = 0.43276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 2.3814 2.3814 1.1369 1.1369 0.8172 0.9420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2816.01246989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30063745 PAW double counting = 5776.98639084 -5715.61364162 entropy T*S EENTRO = 0.02459426 eigenvalues EBANDS = -565.53198009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32587837 eV energy without entropy = -90.35047263 energy(sigma->0) = -90.33407646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3536061E-02 (-0.4704354E-03) number of electron 50.0000063 magnetization augmentation part 2.0591756 magnetization Broyden mixing: rms(total) = 0.10800E-01 rms(broyden)= 0.10795E-01 rms(prec ) = 0.25304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 2.6288 2.5084 1.1326 1.1326 0.8062 1.0389 1.0148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2818.74699187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35057391 PAW double counting = 5741.27339829 -5679.87611161 entropy T*S EENTRO = 0.02463064 eigenvalues EBANDS = -562.87550449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32941443 eV energy without entropy = -90.35404507 energy(sigma->0) = -90.33762465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3198600E-02 (-0.1047204E-03) number of electron 50.0000063 magnetization augmentation part 2.0588693 magnetization Broyden mixing: rms(total) = 0.79810E-02 rms(broyden)= 0.79801E-02 rms(prec ) = 0.16892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6347 3.6341 2.4519 1.9476 1.1255 1.1255 0.8049 1.0362 0.9524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2820.47546877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38402623 PAW double counting = 5733.22952545 -5671.82710004 entropy T*S EENTRO = 0.02466384 eigenvalues EBANDS = -561.18885043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33261303 eV energy without entropy = -90.35727688 energy(sigma->0) = -90.34083431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.4075730E-02 (-0.1861028E-03) number of electron 50.0000064 magnetization augmentation part 2.0575903 magnetization Broyden mixing: rms(total) = 0.54242E-02 rms(broyden)= 0.54205E-02 rms(prec ) = 0.95266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6709 4.1445 2.5534 2.1216 0.8100 0.9416 1.1346 1.1346 1.0989 1.0989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2822.07208692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40544992 PAW double counting = 5737.09000725 -5675.68442842 entropy T*S EENTRO = 0.02468583 eigenvalues EBANDS = -559.62090711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33668876 eV energy without entropy = -90.36137459 energy(sigma->0) = -90.34491737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.2316143E-02 (-0.5535410E-04) number of electron 50.0000063 magnetization augmentation part 2.0579032 magnetization Broyden mixing: rms(total) = 0.23049E-02 rms(broyden)= 0.23033E-02 rms(prec ) = 0.50276E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7712 5.2460 2.6369 2.3317 1.4167 1.1022 1.1022 1.0776 1.0776 0.8124 0.9086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2822.21998154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39590952 PAW double counting = 5734.75958983 -5673.35306665 entropy T*S EENTRO = 0.02466628 eigenvalues EBANDS = -559.46671304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33900491 eV energy without entropy = -90.36367119 energy(sigma->0) = -90.34722700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1579314E-02 (-0.3563682E-04) number of electron 50.0000063 magnetization augmentation part 2.0581256 magnetization Broyden mixing: rms(total) = 0.30715E-02 rms(broyden)= 0.30700E-02 rms(prec ) = 0.45495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7951 5.9049 2.8682 2.3021 1.7558 1.1180 1.1180 0.8094 0.9515 0.9515 0.9834 0.9834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2822.39759101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39420034 PAW double counting = 5736.98494959 -5675.57872794 entropy T*S EENTRO = 0.02463779 eigenvalues EBANDS = -559.28864368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34058422 eV energy without entropy = -90.36522201 energy(sigma->0) = -90.34879682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.7113414E-03 (-0.1311839E-04) number of electron 50.0000063 magnetization augmentation part 2.0580347 magnetization Broyden mixing: rms(total) = 0.98718E-03 rms(broyden)= 0.98582E-03 rms(prec ) = 0.18945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8799 6.4905 3.0941 2.5519 1.9334 1.4688 0.8069 0.9421 0.9421 1.1177 1.1177 1.0467 1.0467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2822.41955902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39199047 PAW double counting = 5738.14430941 -5676.73820817 entropy T*S EENTRO = 0.02465396 eigenvalues EBANDS = -559.26507290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34129556 eV energy without entropy = -90.36594952 energy(sigma->0) = -90.34951355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.6557927E-03 (-0.1371541E-04) number of electron 50.0000063 magnetization augmentation part 2.0580256 magnetization Broyden mixing: rms(total) = 0.16662E-02 rms(broyden)= 0.16653E-02 rms(prec ) = 0.21476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8711 6.8228 3.4714 2.6023 2.2004 1.5307 0.9716 0.9716 1.1130 1.1130 0.8018 0.8956 0.8956 0.9350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2822.42855770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39158546 PAW double counting = 5738.91116235 -5677.50493695 entropy T*S EENTRO = 0.02463963 eigenvalues EBANDS = -559.25643484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34195135 eV energy without entropy = -90.36659098 energy(sigma->0) = -90.35016456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.9512745E-04 (-0.8568137E-06) number of electron 50.0000063 magnetization augmentation part 2.0579781 magnetization Broyden mixing: rms(total) = 0.13213E-02 rms(broyden)= 0.13210E-02 rms(prec ) = 0.17007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8513 7.0795 3.6471 2.5197 2.3189 1.0652 1.0652 1.1578 1.1578 1.2193 1.2193 1.0178 0.8520 0.8520 0.7459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2822.43854959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39191451 PAW double counting = 5738.45646445 -5677.05048586 entropy T*S EENTRO = 0.02466335 eigenvalues EBANDS = -559.24664402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34204648 eV energy without entropy = -90.36670984 energy(sigma->0) = -90.35026760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.5744753E-04 (-0.1726837E-05) number of electron 50.0000063 magnetization augmentation part 2.0579072 magnetization Broyden mixing: rms(total) = 0.49041E-03 rms(broyden)= 0.48971E-03 rms(prec ) = 0.67260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9209 7.4726 4.3379 2.7005 2.3451 1.8005 1.1052 1.1052 1.1539 1.1539 1.2311 0.9602 0.9602 0.8635 0.8635 0.7610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2822.42452315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39114209 PAW double counting = 5737.81094676 -5676.40497071 entropy T*S EENTRO = 0.02464993 eigenvalues EBANDS = -559.25993954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34210393 eV energy without entropy = -90.36675386 energy(sigma->0) = -90.35032057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 502 total energy-change (2. order) :-0.6587412E-04 (-0.2126945E-05) number of electron 50.0000063 magnetization augmentation part 2.0580172 magnetization Broyden mixing: rms(total) = 0.50474E-03 rms(broyden)= 0.50407E-03 rms(prec ) = 0.63585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8719 7.6515 4.4156 2.5977 2.5977 1.8040 1.2778 1.1508 1.1508 1.0293 1.0293 0.9429 0.9429 0.9418 0.8181 0.8181 0.7827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2822.41136792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39074528 PAW double counting = 5737.39068104 -5675.98451548 entropy T*S EENTRO = 0.02465323 eigenvalues EBANDS = -559.27295664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34216980 eV energy without entropy = -90.36682304 energy(sigma->0) = -90.35038755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.7091543E-05 (-0.2147802E-06) number of electron 50.0000063 magnetization augmentation part 2.0580172 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.88543949 -Hartree energ DENC = -2822.41374167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39088980 PAW double counting = 5737.30365248 -5675.89759604 entropy T*S EENTRO = 0.02465017 eigenvalues EBANDS = -559.27062233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34217690 eV energy without entropy = -90.36682706 energy(sigma->0) = -90.35039362 -------------------------------------------------------------------------------------------------------- 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 -79.6205 2 -79.6302 3 -79.5671 4 -79.5268 5 -93.0462 6 -93.0947 7 -92.9189 8 -92.7224 9 -39.5682 10 -39.6111 11 -39.5876 12 -39.5672 13 -39.4561 14 -39.4259 15 -39.6596 16 -39.6337 17 -39.6582 18 -43.9467 E-fermi : -5.6664 XC(G=0): -2.6809 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1359 2.00000 2 -23.9165 2.00000 3 -23.5670 2.00000 4 -23.2594 2.00000 5 -14.1310 2.00000 6 -13.4650 2.00000 7 -12.5081 2.00000 8 -11.4995 2.00000 9 -10.4232 2.00000 10 -9.8084 2.00000 11 -9.4296 2.00000 12 -9.2363 2.00000 13 -8.7896 2.00000 14 -8.5200 2.00000 15 -8.4929 2.00000 16 -8.0420 2.00000 17 -7.8314 2.00000 18 -7.3631 2.00000 19 -7.1673 2.00000 20 -7.0219 2.00000 21 -6.7279 2.00000 22 -6.4155 2.00000 23 -6.1927 2.00126 24 -5.8621 2.04544 25 -5.8163 1.95202 26 -0.1035 0.00000 27 0.1246 0.00000 28 0.4729 0.00000 29 0.6466 0.00000 30 0.9921 0.00000 31 1.1959 0.00000 32 1.3937 0.00000 33 1.4784 0.00000 34 1.5881 0.00000 35 1.6730 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1363 2.00000 2 -23.9170 2.00000 3 -23.5675 2.00000 4 -23.2599 2.00000 5 -14.1311 2.00000 6 -13.4656 2.00000 7 -12.5081 2.00000 8 -11.5005 2.00000 9 -10.4216 2.00000 10 -9.8094 2.00000 11 -9.4289 2.00000 12 -9.2403 2.00000 13 -8.7898 2.00000 14 -8.5212 2.00000 15 -8.4898 2.00000 16 -8.0435 2.00000 17 -7.8324 2.00000 18 -7.3629 2.00000 19 -7.1675 2.00000 20 -7.0221 2.00000 21 -6.7315 2.00000 22 -6.4180 2.00000 23 -6.1926 2.00126 24 -5.8616 2.04487 25 -5.8201 1.96315 26 0.0943 0.00000 27 0.1926 0.00000 28 0.4245 0.00000 29 0.5847 0.00000 30 0.9485 0.00000 31 1.0466 0.00000 32 1.3709 0.00000 33 1.4501 0.00000 34 1.5370 0.00000 35 1.5826 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.460E+02 0.152E+03 0.592E+02 0.477E+02 -.163E+03 -.659E+02 -.162E+01 0.115E+02 0.664E+01 -.407E-03 -.142E-02 0.112E-03 -.456E+02 -.679E+02 0.463E+02 0.332E+02 0.677E+02 -.430E+02 0.123E+02 0.891E-01 -.323E+01 -.308E-03 0.185E-03 0.562E-03 0.607E+02 0.778E+02 -.149E+03 -.605E+02 -.844E+02 0.163E+03 -.120E+00 0.651E+01 -.134E+02 -.378E-03 0.167E-03 0.120E-02 0.895E+02 -.100E+03 0.101E+03 -.799E+02 0.758E+02 -.127E+03 -.970E+01 0.246E+02 0.256E+02 0.131E-03 -.597E-05 0.198E-02 0.789E+02 0.153E+03 0.620E+01 -.809E+02 -.156E+03 -.669E+01 0.219E+01 0.299E+01 0.595E+00 0.968E-03 0.102E-02 0.408E-03 -.149E+03 0.703E+02 0.409E+02 0.153E+03 -.715E+02 -.415E+02 -.381E+01 0.117E+01 0.595E+00 -.984E-03 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ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3421768950 eV energy without entropy= -90.3668270626 energy(sigma->0) = -90.35039362 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.982 0.004 4.218 2 1.230 2.985 0.004 4.219 3 1.232 2.984 0.004 4.221 4 1.243 2.953 0.010 4.206 5 0.669 0.955 0.312 1.937 6 0.667 0.952 0.311 1.930 7 0.672 0.959 0.303 1.934 8 0.686 0.976 0.206 1.868 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 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 9.15 15.76 1.16 26.06 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.109 User time (sec): 158.277 System time (sec): 0.832 Elapsed time (sec): 159.249 Maximum memory used (kb): 888176. Average memory used (kb): N/A Minor page faults: 168969 Major page faults: 0 Voluntary context switches: 3074