vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 05:46:38 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.475 0.226 0.486- 5 1.65 6 1.65 2 0.572 0.476 0.469- 6 1.63 8 1.64 3 0.302 0.353 0.652- 7 1.63 5 1.64 4 0.331 0.577 0.506- 7 1.66 8 1.70 5 0.331 0.216 0.566- 10 1.49 9 1.50 3 1.64 1 1.65 6 0.609 0.318 0.458- 11 1.49 12 1.50 2 1.63 1 1.65 7 0.286 0.515 0.653- 14 1.49 13 1.50 3 1.63 4 1.66 8 0.486 0.615 0.447- 16 1.49 17 1.50 2 1.64 4 1.70 9 0.335 0.102 0.664- 5 1.50 10 0.224 0.200 0.464- 5 1.49 11 0.654 0.291 0.319- 6 1.49 12 0.713 0.294 0.563- 6 1.50 13 0.145 0.548 0.692- 7 1.50 14 0.382 0.578 0.749- 7 1.49 15 0.388 0.810 0.532- 16 0.469 0.657 0.305- 8 1.49 17 0.586 0.712 0.504- 8 1.50 18 0.322 0.785 0.502- 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) 0.474678980 0.225950420 0.486219530 0.571524600 0.476191840 0.468730780 0.302119370 0.352790650 0.651972760 0.330889350 0.577188270 0.505709350 0.331283090 0.215815870 0.566458370 0.608756800 0.317934940 0.458310240 0.286255210 0.515376280 0.653050340 0.486340740 0.614534340 0.447160320 0.334949080 0.102240840 0.663683700 0.224222230 0.200317720 0.464328900 0.654079920 0.291265340 0.319237090 0.712642880 0.293959750 0.563148330 0.145279790 0.548157700 0.692162090 0.381673470 0.577822830 0.748617040 0.388384720 0.809666330 0.531501370 0.469328240 0.656744490 0.305120200 0.585564850 0.712046750 0.503887720 0.322112610 0.784513530 0.501759980 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) 0.47467898 0.22595042 0.48621953 0.57152460 0.47619184 0.46873078 0.30211937 0.35279065 0.65197276 0.33088935 0.57718827 0.50570935 0.33128309 0.21581587 0.56645837 0.60875680 0.31793494 0.45831024 0.28625521 0.51537628 0.65305034 0.48634074 0.61453434 0.44716032 0.33494908 0.10224084 0.66368370 0.22422223 0.20031772 0.46432890 0.65407992 0.29126534 0.31923709 0.71264288 0.29395975 0.56314833 0.14527979 0.54815770 0.69216209 0.38167347 0.57782283 0.74861704 0.38838472 0.80966633 0.53150137 0.46932824 0.65674449 0.30512020 0.58556485 0.71204675 0.50388772 0.32211261 0.78451353 0.50175998 position of ions in cartesian coordinates (Angst): 4.74678980 2.25950420 4.86219530 5.71524600 4.76191840 4.68730780 3.02119370 3.52790650 6.51972760 3.30889350 5.77188270 5.05709350 3.31283090 2.15815870 5.66458370 6.08756800 3.17934940 4.58310240 2.86255210 5.15376280 6.53050340 4.86340740 6.14534340 4.47160320 3.34949080 1.02240840 6.63683700 2.24222230 2.00317720 4.64328900 6.54079920 2.91265340 3.19237090 7.12642880 2.93959750 5.63148330 1.45279790 5.48157700 6.92162090 3.81673470 5.77822830 7.48617040 3.88384720 8.09666330 5.31501370 4.69328240 6.56744490 3.05120200 5.85564850 7.12046750 5.03887720 3.22112610 7.84513530 5.01759980 -------------------------------------------------------------------------------------------------------- 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 1338 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3704291E+03 (-0.1434416E+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 = 1149.46309131 -Hartree energ DENC = -2941.64469343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38986834 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00485616 eigenvalues EBANDS = -270.49914611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.42908194 eV energy without entropy = 370.43393810 energy(sigma->0) = 370.43070066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3660605E+03 (-0.3539743E+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 = 1149.46309131 -Hartree energ DENC = -2941.64469343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38986834 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00466850 eigenvalues EBANDS = -636.56916172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.36859100 eV energy without entropy = 4.36392250 energy(sigma->0) = 4.36703483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9997517E+02 (-0.9964087E+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 = 1149.46309131 -Hartree energ DENC = -2941.64469343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38986834 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01697908 eigenvalues EBANDS = -736.55664621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.60658291 eV energy without entropy = -95.62356199 energy(sigma->0) = -95.61224261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4774241E+01 (-0.4759531E+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 = 1149.46309131 -Hartree energ DENC = -2941.64469343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38986834 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02483395 eigenvalues EBANDS = -741.33874237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.38082421 eV energy without entropy = -100.40565816 energy(sigma->0) = -100.38910220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9849191E-01 (-0.9843469E-01) number of electron 49.9999939 magnetization augmentation part 2.6949517 magnetization Broyden mixing: rms(total) = 0.22512E+01 rms(broyden)= 0.22503E+01 rms(prec ) = 0.27536E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -2941.64469343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38986834 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02441644 eigenvalues EBANDS = -741.43681678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.47931612 eV energy without entropy = -100.50373256 energy(sigma->0) = -100.48745493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8569025E+01 (-0.3065950E+01) number of electron 49.9999947 magnetization augmentation part 2.1293488 magnetization Broyden mixing: rms(total) = 0.11754E+01 rms(broyden)= 0.11750E+01 rms(prec ) = 0.13065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 1.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3043.42307823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.09967544 PAW double counting = 3131.45092389 -3069.81776341 entropy T*S EENTRO = 0.01997215 eigenvalues EBANDS = -636.33826350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.91029115 eV energy without entropy = -91.93026330 energy(sigma->0) = -91.91694854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8144179E+00 (-0.1766333E+00) number of electron 49.9999947 magnetization augmentation part 2.0381040 magnetization Broyden mixing: rms(total) = 0.47980E+00 rms(broyden)= 0.47973E+00 rms(prec ) = 0.58491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 1.1287 1.4031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3070.28966706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.21161045 PAW double counting = 4809.05369406 -4747.54262209 entropy T*S EENTRO = 0.01744777 eigenvalues EBANDS = -610.64457885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09587321 eV energy without entropy = -91.11332098 energy(sigma->0) = -91.10168913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3745078E+00 (-0.5361908E-01) number of electron 49.9999947 magnetization augmentation part 2.0604183 magnetization Broyden mixing: rms(total) = 0.16733E+00 rms(broyden)= 0.16732E+00 rms(prec ) = 0.22919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.1909 1.1068 1.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3085.66478155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.43171317 PAW double counting = 5527.12337453 -5465.60945802 entropy T*S EENTRO = 0.01561127 eigenvalues EBANDS = -596.11606728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.72136538 eV energy without entropy = -90.73697664 energy(sigma->0) = -90.72656913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9184641E-01 (-0.1306238E-01) number of electron 49.9999947 magnetization augmentation part 2.0611960 magnetization Broyden mixing: rms(total) = 0.42207E-01 rms(broyden)= 0.42185E-01 rms(prec ) = 0.87240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5397 2.3996 1.0879 1.0879 1.5836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3102.24194906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45286928 PAW double counting = 5831.33236978 -5769.87410382 entropy T*S EENTRO = 0.01524405 eigenvalues EBANDS = -580.41219170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62951896 eV energy without entropy = -90.64476301 energy(sigma->0) = -90.63460031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.1043901E-01 (-0.3878054E-02) number of electron 49.9999947 magnetization augmentation part 2.0523673 magnetization Broyden mixing: rms(total) = 0.28804E-01 rms(broyden)= 0.28794E-01 rms(prec ) = 0.54245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6527 2.5058 2.5058 0.9553 1.1482 1.1482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3111.56588308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81248782 PAW double counting = 5844.65819946 -5783.21079830 entropy T*S EENTRO = 0.01548941 eigenvalues EBANDS = -571.42681777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61907995 eV energy without entropy = -90.63456937 energy(sigma->0) = -90.62424309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.4319611E-02 (-0.9967590E-03) number of electron 49.9999947 magnetization augmentation part 2.0582940 magnetization Broyden mixing: rms(total) = 0.14760E-01 rms(broyden)= 0.14752E-01 rms(prec ) = 0.30591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6025 2.7230 1.9915 1.6010 0.9763 1.1616 1.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3114.03937590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76670383 PAW double counting = 5762.57762093 -5701.08699250 entropy T*S EENTRO = 0.01562605 eigenvalues EBANDS = -568.95522450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62339956 eV energy without entropy = -90.63902562 energy(sigma->0) = -90.62860825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2599857E-02 (-0.2229670E-03) number of electron 49.9999947 magnetization augmentation part 2.0568302 magnetization Broyden mixing: rms(total) = 0.85966E-02 rms(broyden)= 0.85955E-02 rms(prec ) = 0.19514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7859 3.6707 2.5768 1.9829 0.9961 1.0241 1.1253 1.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3116.71930352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86436905 PAW double counting = 5785.98244607 -5724.49325928 entropy T*S EENTRO = 0.01553704 eigenvalues EBANDS = -566.37403129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62599942 eV energy without entropy = -90.64153646 energy(sigma->0) = -90.63117843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4217946E-02 (-0.1727149E-03) number of electron 49.9999947 magnetization augmentation part 2.0570153 magnetization Broyden mixing: rms(total) = 0.64522E-02 rms(broyden)= 0.64503E-02 rms(prec ) = 0.11017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 3.6201 2.3279 2.3279 0.9357 1.1120 1.1120 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3118.49423986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86543033 PAW double counting = 5774.92903615 -5713.43067686 entropy T*S EENTRO = 0.01551667 eigenvalues EBANDS = -564.61352631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63021737 eV energy without entropy = -90.64573404 energy(sigma->0) = -90.63538959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.2702071E-02 (-0.6656363E-04) number of electron 49.9999947 magnetization augmentation part 2.0564304 magnetization Broyden mixing: rms(total) = 0.31026E-02 rms(broyden)= 0.30998E-02 rms(prec ) = 0.64825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8636 5.1976 2.6552 2.2700 1.3156 0.9157 1.1010 1.1010 1.1080 1.1080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3119.06598872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87872610 PAW double counting = 5782.56227492 -5721.06726302 entropy T*S EENTRO = 0.01563769 eigenvalues EBANDS = -564.05454891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63291944 eV energy without entropy = -90.64855712 energy(sigma->0) = -90.63813200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2468248E-02 (-0.4107249E-04) number of electron 49.9999947 magnetization augmentation part 2.0557727 magnetization Broyden mixing: rms(total) = 0.38187E-02 rms(broyden)= 0.38176E-02 rms(prec ) = 0.54866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8932 5.9311 2.7467 2.3444 1.8376 1.1061 1.1061 0.9451 0.9451 0.9851 0.9851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3119.48536930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88220450 PAW double counting = 5786.15544040 -5724.66263856 entropy T*S EENTRO = 0.01564965 eigenvalues EBANDS = -563.63891688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63538769 eV energy without entropy = -90.65103733 energy(sigma->0) = -90.64060424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.1219423E-02 (-0.1842617E-04) number of electron 49.9999947 magnetization augmentation part 2.0558685 magnetization Broyden mixing: rms(total) = 0.17751E-02 rms(broyden)= 0.17743E-02 rms(prec ) = 0.27546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0054 6.8088 3.2030 2.5642 1.9577 1.0647 1.0647 1.1560 1.1560 1.2231 0.9043 0.9565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3119.49839622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87745048 PAW double counting = 5785.51976945 -5724.02664022 entropy T*S EENTRO = 0.01560083 eigenvalues EBANDS = -563.62263394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63660711 eV energy without entropy = -90.65220794 energy(sigma->0) = -90.64180739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.7971135E-03 (-0.1728447E-04) number of electron 49.9999947 magnetization augmentation part 2.0565301 magnetization Broyden mixing: rms(total) = 0.16989E-02 rms(broyden)= 0.16977E-02 rms(prec ) = 0.21967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0386 7.1475 3.6394 2.5731 2.2073 1.6840 1.0263 1.0263 1.1349 1.1349 0.9144 0.9873 0.9873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3119.36124787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86902479 PAW double counting = 5782.98981345 -5721.49497050 entropy T*S EENTRO = 0.01557740 eigenvalues EBANDS = -563.75384399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63740422 eV energy without entropy = -90.65298162 energy(sigma->0) = -90.64259669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.2600336E-03 (-0.2922106E-05) number of electron 49.9999947 magnetization augmentation part 2.0563771 magnetization Broyden mixing: rms(total) = 0.83929E-03 rms(broyden)= 0.83919E-03 rms(prec ) = 0.10675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0587 7.4663 4.0392 2.6471 2.4430 1.7154 1.0912 1.0912 1.1496 1.1496 1.0892 1.0892 0.9298 0.8628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3119.35225260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86875391 PAW double counting = 5782.00482433 -5720.51000370 entropy T*S EENTRO = 0.01559401 eigenvalues EBANDS = -563.76282271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63766426 eV energy without entropy = -90.65325827 energy(sigma->0) = -90.64286226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.9481162E-04 (-0.3402101E-05) number of electron 49.9999947 magnetization augmentation part 2.0561927 magnetization Broyden mixing: rms(total) = 0.64129E-03 rms(broyden)= 0.64051E-03 rms(prec ) = 0.83106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0051 7.4765 4.1789 2.4984 2.4984 1.5362 1.5362 1.1055 1.1055 1.1577 1.1577 1.0303 0.9278 0.9311 0.9311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3119.34782174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86880989 PAW double counting = 5782.41939175 -5720.92455873 entropy T*S EENTRO = 0.01560672 eigenvalues EBANDS = -563.76742946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63775907 eV energy without entropy = -90.65336578 energy(sigma->0) = -90.64296131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.2789016E-04 (-0.5836462E-06) number of electron 49.9999947 magnetization augmentation part 2.0562565 magnetization Broyden mixing: rms(total) = 0.23881E-03 rms(broyden)= 0.23866E-03 rms(prec ) = 0.32220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0182 7.8296 4.5827 2.7453 2.5434 1.8557 1.4713 1.0966 1.0966 1.1417 1.1417 0.9184 0.9691 0.9691 0.9562 0.9562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3119.33741524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86836037 PAW double counting = 5782.56438950 -5721.06951601 entropy T*S EENTRO = 0.01559127 eigenvalues EBANDS = -563.77743936 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63778696 eV energy without entropy = -90.65337823 energy(sigma->0) = -90.64298405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.1450088E-04 (-0.3608254E-06) number of electron 49.9999947 magnetization augmentation part 2.0562445 magnetization Broyden mixing: rms(total) = 0.14694E-03 rms(broyden)= 0.14679E-03 rms(prec ) = 0.20105E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9724 7.8210 4.6773 2.7632 2.5842 1.8112 1.5348 1.1193 1.1193 1.0999 1.0999 1.1487 1.1487 0.9610 0.9610 0.9079 0.8009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3119.34381814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86885725 PAW double counting = 5782.74395276 -5721.24916144 entropy T*S EENTRO = 0.01559156 eigenvalues EBANDS = -563.77146596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63780146 eV energy without entropy = -90.65339302 energy(sigma->0) = -90.64299865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.6254301E-05 (-0.8123459E-07) number of electron 49.9999947 magnetization augmentation part 2.0562445 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.46309131 -Hartree energ DENC = -3119.34683425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86897496 PAW double counting = 5782.72663698 -5721.23189441 entropy T*S EENTRO = 0.01559550 eigenvalues EBANDS = -563.76852901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63780771 eV energy without entropy = -90.65340321 energy(sigma->0) = -90.64300621 -------------------------------------------------------------------------------------------------------- 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 -79.6245 2 -79.6014 3 -79.7069 4 -79.5181 5 -93.1338 6 -93.0926 7 -93.1274 8 -93.2887 9 -39.6669 10 -39.6098 11 -39.6556 12 -39.6427 13 -39.7578 14 -39.5847 15 -40.6605 16 -39.6974 17 -39.6806 18 -40.7585 E-fermi : -5.6743 XC(G=0): -2.5656 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2597 2.00000 2 -23.7475 2.00000 3 -23.6354 2.00000 4 -23.1047 2.00000 5 -14.2136 2.00000 6 -13.1891 2.00000 7 -12.7963 2.00000 8 -11.0415 2.00000 9 -10.6615 2.00000 10 -9.7515 2.00000 11 -9.5426 2.00000 12 -9.2254 2.00000 13 -9.1766 2.00000 14 -8.8504 2.00000 15 -8.6375 2.00000 16 -8.3635 2.00000 17 -8.1800 2.00000 18 -7.4817 2.00000 19 -7.3549 2.00000 20 -7.1121 2.00000 21 -6.9951 2.00000 22 -6.4382 2.00000 23 -6.1755 2.00225 24 -6.1032 2.00975 25 -5.8303 1.96944 26 0.1264 0.00000 27 0.2414 0.00000 28 0.4553 0.00000 29 0.5869 0.00000 30 0.8096 0.00000 31 1.2436 0.00000 32 1.3810 0.00000 33 1.4472 0.00000 34 1.5642 0.00000 35 1.5958 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2600 2.00000 2 -23.7481 2.00000 3 -23.6359 2.00000 4 -23.1051 2.00000 5 -14.2137 2.00000 6 -13.1894 2.00000 7 -12.7967 2.00000 8 -11.0422 2.00000 9 -10.6613 2.00000 10 -9.7500 2.00000 11 -9.5434 2.00000 12 -9.2290 2.00000 13 -9.1771 2.00000 14 -8.8506 2.00000 15 -8.6373 2.00000 16 -8.3636 2.00000 17 -8.1799 2.00000 18 -7.4825 2.00000 19 -7.3559 2.00000 20 -7.1133 2.00000 21 -6.9956 2.00000 22 -6.4395 2.00000 23 -6.1761 2.00222 24 -6.1025 2.00987 25 -5.8349 1.98164 26 0.1762 0.00000 27 0.3576 0.00000 28 0.4235 0.00000 29 0.7039 0.00000 30 0.7681 0.00000 31 1.0297 0.00000 32 1.3884 0.00000 33 1.4272 0.00000 34 1.5157 0.00000 35 1.6660 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-204.93858 -0.08079 0.03034 -0.42685 Local -1969.95222 -3623.33487 -401.17224 120.98676 144.90005 984.85294 n-local 15.00394 14.04423 14.55188 1.35412 -1.27636 0.14007 augment 7.34053 7.02762 8.09462 -0.14258 0.15203 0.50616 Kinetic 741.30049 734.41139 765.10910 -2.15908 2.02395 15.27914 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2050178 0.3689564 -3.3223329 -1.8731641 1.0506012 0.7449721 in kB -9.9415388 0.5911335 -5.3229665 -3.0011410 1.6832494 1.1935773 external PRESSURE = -4.8911239 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.6378077128 eV energy without entropy= -90.6534032116 energy(sigma->0) = -90.64300621 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.971 0.005 4.211 2 1.233 2.989 0.004 4.227 3 1.234 2.982 0.005 4.221 4 1.244 2.940 0.006 4.189 5 0.671 0.951 0.305 1.928 6 0.672 0.955 0.310 1.936 7 0.672 0.957 0.304 1.933 8 0.670 0.927 0.284 1.881 9 0.151 0.001 0.000 0.152 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 0.150 0.001 0.000 0.151 14 0.153 0.001 0.000 0.154 15 0.157 0.001 0.000 0.158 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.153 0.001 0.000 0.154 -------------------------------------------------- tot 9.15 15.68 1.22 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): 157.092 User time (sec): 156.192 System time (sec): 0.900 Elapsed time (sec): 157.297 Maximum memory used (kb): 889344. Average memory used (kb): N/A Minor page faults: 138875 Major page faults: 0 Voluntary context switches: 3306