vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:54:32 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 0.467 0.236 0.484- 5 1.64 6 1.64 2 0.526 0.480 0.386- 6 1.64 8 1.65 3 0.326 0.366 0.674- 5 1.64 7 1.64 4 0.319 0.614 0.587- 18 0.97 7 1.66 5 0.329 0.236 0.574- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.588 0.336 0.434- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.270 0.515 0.712- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.534 0.644 0.383- 15 1.49 17 1.50 16 1.50 2 1.65 9 0.329 0.113 0.657- 5 1.49 10 0.213 0.239 0.481- 5 1.49 11 0.654 0.271 0.319- 6 1.48 12 0.683 0.355 0.547- 6 1.49 13 0.122 0.514 0.723- 7 1.49 14 0.335 0.557 0.839- 7 1.49 15 0.399 0.704 0.360- 8 1.49 16 0.621 0.686 0.268- 8 1.50 17 0.593 0.696 0.511- 8 1.50 18 0.301 0.709 0.590- 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) 0.467054340 0.235912710 0.484334290 0.526385020 0.479597390 0.386177180 0.325918080 0.365586860 0.674479120 0.318561300 0.614200400 0.587042600 0.329451110 0.236468830 0.573765350 0.587845030 0.335741410 0.434422600 0.270466500 0.515488620 0.711848110 0.534238900 0.644391260 0.383324340 0.329132940 0.113328190 0.657494050 0.212899190 0.238969030 0.480719860 0.654119530 0.271142370 0.318921080 0.682792960 0.354706740 0.547296170 0.121548290 0.514247270 0.722884070 0.335162880 0.557451760 0.839104600 0.399428530 0.703737660 0.360428430 0.621329760 0.686034540 0.268497180 0.593136020 0.696260280 0.510726060 0.300615720 0.709252630 0.589592900 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) 0.46705434 0.23591271 0.48433429 0.52638502 0.47959739 0.38617718 0.32591808 0.36558686 0.67447912 0.31856130 0.61420040 0.58704260 0.32945111 0.23646883 0.57376535 0.58784503 0.33574141 0.43442260 0.27046650 0.51548862 0.71184811 0.53423890 0.64439126 0.38332434 0.32913294 0.11332819 0.65749405 0.21289919 0.23896903 0.48071986 0.65411953 0.27114237 0.31892108 0.68279296 0.35470674 0.54729617 0.12154829 0.51424727 0.72288407 0.33516288 0.55745176 0.83910460 0.39942853 0.70373766 0.36042843 0.62132976 0.68603454 0.26849718 0.59313602 0.69626028 0.51072606 0.30061572 0.70925263 0.58959290 position of ions in cartesian coordinates (Angst): 4.67054340 2.35912710 4.84334290 5.26385020 4.79597390 3.86177180 3.25918080 3.65586860 6.74479120 3.18561300 6.14200400 5.87042600 3.29451110 2.36468830 5.73765350 5.87845030 3.35741410 4.34422600 2.70466500 5.15488620 7.11848110 5.34238900 6.44391260 3.83324340 3.29132940 1.13328190 6.57494050 2.12899190 2.38969030 4.80719860 6.54119530 2.71142370 3.18921080 6.82792960 3.54706740 5.47296170 1.21548290 5.14247270 7.22884070 3.35162880 5.57451760 8.39104600 3.99428530 7.03737660 3.60428430 6.21329760 6.86034540 2.68497180 5.93136020 6.96260280 5.10726060 3.00615720 7.09252630 5.89592900 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1337 Maximum index for augmentation-charges 4069 (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 : 632 total energy-change (2. order) : 0.3669255E+03 (-0.1431894E+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 = 965.71112004 -Hartree energ DENC = -2759.87929855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96008851 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00404647 eigenvalues EBANDS = -271.58718065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.92550087 eV energy without entropy = 366.92954734 energy(sigma->0) = 366.92684970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3637838E+03 (-0.3504614E+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 = 965.71112004 -Hartree energ DENC = -2759.87929855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96008851 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144971 eigenvalues EBANDS = -635.37648352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.14169419 eV energy without entropy = 3.14024447 energy(sigma->0) = 3.14121095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9871538E+02 (-0.9839564E+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 = 965.71112004 -Hartree energ DENC = -2759.87929855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96008851 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02442734 eigenvalues EBANDS = -734.11483666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.57368133 eV energy without entropy = -95.59810867 energy(sigma->0) = -95.58182377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4566485E+01 (-0.4556835E+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 = 965.71112004 -Hartree energ DENC = -2759.87929855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96008851 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03181468 eigenvalues EBANDS = -738.68870861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.14016594 eV energy without entropy = -100.17198062 energy(sigma->0) = -100.15077083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8915834E-01 (-0.8912306E-01) number of electron 49.9999846 magnetization augmentation part 2.6724262 magnetization Broyden mixing: rms(total) = 0.22195E+01 rms(broyden)= 0.22183E+01 rms(prec ) = 0.27303E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2759.87929855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96008851 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03128601 eigenvalues EBANDS = -738.77733828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22932428 eV energy without entropy = -100.26061029 energy(sigma->0) = -100.23975295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8575065E+01 (-0.3063650E+01) number of electron 49.9999875 magnetization augmentation part 2.1127968 magnetization Broyden mixing: rms(total) = 0.11616E+01 rms(broyden)= 0.11612E+01 rms(prec ) = 0.12984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 1.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2862.92408919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65538431 PAW double counting = 3100.95558161 -3039.36752206 entropy T*S EENTRO = 0.02631465 eigenvalues EBANDS = -632.34620005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65425950 eV energy without entropy = -91.68057415 energy(sigma->0) = -91.66303105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8427024E+00 (-0.1815793E+00) number of electron 49.9999878 magnetization augmentation part 2.0260382 magnetization Broyden mixing: rms(total) = 0.48189E+00 rms(broyden)= 0.48182E+00 rms(prec ) = 0.59165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 1.1388 1.3979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2889.79834018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75921563 PAW double counting = 4717.88810818 -4656.41743698 entropy T*S EENTRO = 0.02575174 eigenvalues EBANDS = -606.61512670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81155709 eV energy without entropy = -90.83730882 energy(sigma->0) = -90.82014100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4016344E+00 (-0.5636221E-01) number of electron 49.9999877 magnetization augmentation part 2.0485792 magnetization Broyden mixing: rms(total) = 0.16690E+00 rms(broyden)= 0.16688E+00 rms(prec ) = 0.23278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 2.1865 1.0987 1.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2905.36403146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.01053898 PAW double counting = 5431.89790063 -5370.43305373 entropy T*S EENTRO = 0.02576223 eigenvalues EBANDS = -591.89331054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40992266 eV energy without entropy = -90.43568489 energy(sigma->0) = -90.41851007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9507726E-01 (-0.1352908E-01) number of electron 49.9999877 magnetization augmentation part 2.0526030 magnetization Broyden mixing: rms(total) = 0.45210E-01 rms(broyden)= 0.45187E-01 rms(prec ) = 0.93063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 2.3046 1.0941 1.1670 1.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2921.39151012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01596643 PAW double counting = 5731.60031169 -5670.18956472 entropy T*S EENTRO = 0.02470475 eigenvalues EBANDS = -576.72102465 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31484539 eV energy without entropy = -90.33955014 energy(sigma->0) = -90.32308031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8320223E-02 (-0.4225318E-02) number of electron 49.9999878 magnetization augmentation part 2.0430742 magnetization Broyden mixing: rms(total) = 0.33428E-01 rms(broyden)= 0.33412E-01 rms(prec ) = 0.62866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 2.0591 2.0591 0.8902 1.1002 1.1002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2928.90335435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33184218 PAW double counting = 5760.93999700 -5699.54285791 entropy T*S EENTRO = 0.02443577 eigenvalues EBANDS = -569.50285909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30652517 eV energy without entropy = -90.33096094 energy(sigma->0) = -90.31467043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2762318E-02 (-0.6008624E-03) number of electron 49.9999878 magnetization augmentation part 2.0450625 magnetization Broyden mixing: rms(total) = 0.11823E-01 rms(broyden)= 0.11819E-01 rms(prec ) = 0.37269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5239 2.6410 2.3153 0.9755 0.9755 1.1181 1.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2931.28662003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34189510 PAW double counting = 5719.96565787 -5658.53783932 entropy T*S EENTRO = 0.02551611 eigenvalues EBANDS = -567.16416845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30928749 eV energy without entropy = -90.33480360 energy(sigma->0) = -90.31779286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.2639790E-02 (-0.5095198E-03) number of electron 49.9999877 magnetization augmentation part 2.0464693 magnetization Broyden mixing: rms(total) = 0.12158E-01 rms(broyden)= 0.12155E-01 rms(prec ) = 0.24740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5888 2.9505 2.6463 1.1972 1.1972 0.9507 1.0898 1.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2934.78384200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43659659 PAW double counting = 5711.47929946 -5650.03661947 entropy T*S EENTRO = 0.02549113 eigenvalues EBANDS = -563.77912422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31192728 eV energy without entropy = -90.33741841 energy(sigma->0) = -90.32042432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.4958484E-02 (-0.3332161E-03) number of electron 49.9999878 magnetization augmentation part 2.0446982 magnetization Broyden mixing: rms(total) = 0.10109E-01 rms(broyden)= 0.10104E-01 rms(prec ) = 0.16170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6572 3.6216 2.6109 2.0416 1.0149 1.0149 0.8701 1.0420 1.0420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2936.70584294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44944580 PAW double counting = 5695.77300666 -5634.32457779 entropy T*S EENTRO = 0.02472835 eigenvalues EBANDS = -561.87991707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31688576 eV energy without entropy = -90.34161412 energy(sigma->0) = -90.32512855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2703030E-02 (-0.8786496E-04) number of electron 49.9999878 magnetization augmentation part 2.0446015 magnetization Broyden mixing: rms(total) = 0.72566E-02 rms(broyden)= 0.72558E-02 rms(prec ) = 0.10873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7047 4.3138 2.5586 2.2676 1.1738 1.1738 0.9518 0.9518 0.9756 0.9756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2937.53087625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46895807 PAW double counting = 5703.45431354 -5642.00445769 entropy T*S EENTRO = 0.02487688 eigenvalues EBANDS = -561.07867458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31958879 eV energy without entropy = -90.34446567 energy(sigma->0) = -90.32788109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2382513E-02 (-0.1137854E-03) number of electron 49.9999878 magnetization augmentation part 2.0451659 magnetization Broyden mixing: rms(total) = 0.30116E-02 rms(broyden)= 0.30045E-02 rms(prec ) = 0.54666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7698 5.2093 2.5921 2.2994 1.2348 0.9477 1.0138 1.1747 1.1747 1.0255 1.0255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2937.88407119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47232605 PAW double counting = 5702.52896352 -5641.07958581 entropy T*S EENTRO = 0.02517356 eigenvalues EBANDS = -560.73104867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32197131 eV energy without entropy = -90.34714487 energy(sigma->0) = -90.33036249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1567550E-02 (-0.1751448E-04) number of electron 49.9999878 magnetization augmentation part 2.0454202 magnetization Broyden mixing: rms(total) = 0.20978E-02 rms(broyden)= 0.20973E-02 rms(prec ) = 0.35294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8915 5.9158 3.0671 2.5897 1.8954 1.1659 1.1659 0.9186 1.0300 1.0300 1.0143 1.0143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2937.87278477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46359227 PAW double counting = 5702.90250018 -5641.45259469 entropy T*S EENTRO = 0.02517941 eigenvalues EBANDS = -560.73570249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32353886 eV energy without entropy = -90.34871826 energy(sigma->0) = -90.33193199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1100829E-02 (-0.1257199E-04) number of electron 49.9999878 magnetization augmentation part 2.0454689 magnetization Broyden mixing: rms(total) = 0.13255E-02 rms(broyden)= 0.13253E-02 rms(prec ) = 0.19039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9133 6.4996 3.1835 2.3603 2.2851 1.0252 1.0252 1.1861 1.1861 1.3317 1.0240 0.9261 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2937.94327049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46108659 PAW double counting = 5704.14633632 -5642.69691943 entropy T*S EENTRO = 0.02520890 eigenvalues EBANDS = -560.66335281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32463968 eV energy without entropy = -90.34984858 energy(sigma->0) = -90.33304265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3154001E-03 (-0.3976184E-05) number of electron 49.9999878 magnetization augmentation part 2.0451947 magnetization Broyden mixing: rms(total) = 0.53536E-03 rms(broyden)= 0.53462E-03 rms(prec ) = 0.85102E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9762 7.1188 3.6927 2.4280 2.4280 1.0186 1.0186 1.4037 1.4037 1.1662 1.1662 0.9443 0.9507 0.9507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2937.94226204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46015721 PAW double counting = 5703.85701438 -5642.40800249 entropy T*S EENTRO = 0.02516298 eigenvalues EBANDS = -560.66329636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32495508 eV energy without entropy = -90.35011806 energy(sigma->0) = -90.33334274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1432433E-03 (-0.1278694E-05) number of electron 49.9999878 magnetization augmentation part 2.0452383 magnetization Broyden mixing: rms(total) = 0.36059E-03 rms(broyden)= 0.36030E-03 rms(prec ) = 0.53132E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9892 7.3177 3.9790 2.5465 2.1688 1.7096 1.7096 1.0182 1.0182 1.1683 1.1683 1.2158 0.9505 0.9505 0.9284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2937.90477241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45856199 PAW double counting = 5703.85401816 -5642.40463821 entropy T*S EENTRO = 0.02515177 eigenvalues EBANDS = -560.69969085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32509833 eV energy without entropy = -90.35025010 energy(sigma->0) = -90.33348225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.5933063E-04 (-0.7368279E-06) number of electron 49.9999878 magnetization augmentation part 2.0452625 magnetization Broyden mixing: rms(total) = 0.29089E-03 rms(broyden)= 0.29078E-03 rms(prec ) = 0.40031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0115 7.7327 4.4403 2.6808 2.5174 1.9506 1.0136 1.0136 1.1323 1.1323 1.2719 1.2719 1.1417 0.9717 0.9717 0.9305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2937.90871516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45911546 PAW double counting = 5703.81196280 -5642.36256788 entropy T*S EENTRO = 0.02516496 eigenvalues EBANDS = -560.69638906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32515766 eV energy without entropy = -90.35032262 energy(sigma->0) = -90.33354598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2843213E-04 (-0.3509994E-06) number of electron 49.9999878 magnetization augmentation part 2.0452473 magnetization Broyden mixing: rms(total) = 0.17499E-03 rms(broyden)= 0.17493E-03 rms(prec ) = 0.23706E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9801 7.7573 4.5316 2.6085 2.6085 1.9955 1.3136 1.3136 1.0195 1.0195 1.3399 1.1605 1.1605 0.9958 0.9958 0.9310 0.9310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2937.90942208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45924424 PAW double counting = 5703.62733744 -5642.17798313 entropy T*S EENTRO = 0.02516930 eigenvalues EBANDS = -560.69580308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32518609 eV energy without entropy = -90.35035539 energy(sigma->0) = -90.33357586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6525235E-05 (-0.1837783E-06) number of electron 49.9999878 magnetization augmentation part 2.0452473 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.71112004 -Hartree energ DENC = -2937.90928327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45918710 PAW double counting = 5703.57933797 -5642.12999933 entropy T*S EENTRO = 0.02516441 eigenvalues EBANDS = -560.69587072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32519262 eV energy without entropy = -90.35035702 energy(sigma->0) = -90.33358075 -------------------------------------------------------------------------------------------------------- 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 -79.6446 2 -79.5452 3 -79.7250 4 -79.6516 5 -93.1345 6 -93.0282 7 -93.0478 8 -92.5668 9 -39.6995 10 -39.6698 11 -39.6162 12 -39.6150 13 -39.5496 14 -39.5464 15 -39.4862 16 -39.3544 17 -39.5152 18 -44.0790 E-fermi : -5.7038 XC(G=0): -2.6393 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2650 2.00000 2 -23.9664 2.00000 3 -23.6265 2.00000 4 -23.3018 2.00000 5 -14.0559 2.00000 6 -13.3742 2.00000 7 -12.5043 2.00000 8 -11.4667 2.00000 9 -10.4340 2.00000 10 -9.9883 2.00000 11 -9.4197 2.00000 12 -9.3119 2.00000 13 -8.8772 2.00000 14 -8.6985 2.00000 15 -8.3710 2.00000 16 -8.1438 2.00000 17 -7.8231 2.00000 18 -7.3008 2.00000 19 -7.2194 2.00000 20 -7.0608 2.00000 21 -6.7868 2.00000 22 -6.2661 2.00052 23 -6.2305 2.00125 24 -5.9946 2.05931 25 -5.8471 1.93107 26 -0.0152 0.00000 27 0.2165 0.00000 28 0.4245 0.00000 29 0.6417 0.00000 30 0.8747 0.00000 31 1.2451 0.00000 32 1.3749 0.00000 33 1.4634 0.00000 34 1.6022 0.00000 35 1.7226 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2654 2.00000 2 -23.9670 2.00000 3 -23.6269 2.00000 4 -23.3024 2.00000 5 -14.0561 2.00000 6 -13.3745 2.00000 7 -12.5047 2.00000 8 -11.4673 2.00000 9 -10.4329 2.00000 10 -9.9893 2.00000 11 -9.4217 2.00000 12 -9.3122 2.00000 13 -8.8765 2.00000 14 -8.6986 2.00000 15 -8.3714 2.00000 16 -8.1444 2.00000 17 -7.8238 2.00000 18 -7.3015 2.00000 19 -7.2206 2.00000 20 -7.0633 2.00000 21 -6.7877 2.00000 22 -6.2658 2.00052 23 -6.2310 2.00124 24 -5.9912 2.06070 25 -5.8531 1.95003 26 0.1216 0.00000 27 0.2516 0.00000 28 0.4384 0.00000 29 0.6376 0.00000 30 0.7864 0.00000 31 0.9806 0.00000 32 1.3556 0.00000 33 1.3897 0.00000 34 1.6489 0.00000 35 1.8132 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-1227.59033 88.40295 138.11168 1115.56413 n-local 16.31030 16.11310 16.22054 -0.36302 -0.10964 0.33041 augment 8.14079 5.54459 8.17839 0.31260 0.11046 0.51446 Kinetic 763.45348 705.98732 766.22342 4.94270 2.36122 12.67121 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9224738 -3.2438881 -2.7754885 0.1271717 0.2407947 -0.4815177 in kB -4.6823212 -5.1972840 -4.4468248 0.2037516 0.3857959 -0.7714767 external PRESSURE = -4.7754767 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.454E+02 0.192E+03 0.606E+02 0.489E+02 -.211E+03 -.684E+02 -.354E+01 0.192E+02 0.782E+01 0.656E-03 -.541E-03 -.341E-03 -.373E+02 -.394E+02 0.135E+03 0.235E+02 0.357E+02 -.144E+03 0.138E+02 0.370E+01 0.915E+01 0.611E-03 0.286E-04 0.307E-03 0.374E+02 0.662E+02 -.160E+03 -.268E+02 -.703E+02 0.173E+03 -.106E+02 0.426E+01 -.128E+02 0.186E-03 -.292E-03 0.470E-04 0.476E+02 -.132E+03 0.278E+02 -.313E+02 0.111E+03 -.527E+02 -.163E+02 0.208E+02 0.250E+02 0.307E-03 0.321E-03 -.724E-04 0.113E+03 0.142E+03 -.777E+01 -.115E+03 -.144E+03 0.734E+01 0.242E+01 0.211E+01 0.385E+00 0.399E-03 -.111E-03 -.313E-04 -.167E+03 0.604E+02 0.356E+02 0.171E+03 -.609E+02 -.356E+02 -.386E+01 0.624E+00 0.140E-01 0.314E-03 -.111E-02 0.256E-03 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0.318E+02 -.251E+02 0.283E+01 -.121E+01 0.471E+00 0.910E-04 0.944E-04 0.228E-04 -.258E+02 -.221E+02 0.330E+02 0.275E+02 0.229E+02 -.353E+02 -.175E+01 -.855E+00 0.234E+01 0.210E-04 0.112E-03 -.237E-05 -.287E+02 -.290E+02 -.235E+02 0.298E+02 0.301E+02 0.260E+02 -.119E+01 -.105E+01 -.262E+01 -.355E-04 0.736E-04 -.477E-04 0.255E+02 -.103E+03 -.375E+01 -.270E+02 0.112E+03 0.379E+01 0.143E+01 -.824E+01 0.197E-01 0.386E-04 0.148E-03 0.884E-05 ----------------------------------------------------------------------------------------------- 0.150E+02 -.363E+02 -.249E+02 0.675E-13 -.995E-13 0.786E-13 -.150E+02 0.362E+02 0.249E+02 0.280E-02 -.101E-02 0.184E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67054 2.35913 4.84334 0.007422 0.008024 -0.013938 5.26385 4.79597 3.86177 0.042416 -0.018220 -0.013949 3.25918 3.65587 6.74479 -0.087951 0.130850 0.076595 3.18561 6.14200 5.87043 -0.056773 -0.239041 0.154549 3.29451 2.36469 5.73765 -0.013980 -0.083415 -0.040779 5.87845 3.35741 4.34423 -0.083195 0.074741 -0.036574 2.70466 5.15489 7.11848 0.060047 0.085271 -0.098170 5.34239 6.44391 3.83324 0.039080 0.116800 -0.081463 3.29133 1.13328 6.57494 0.004096 0.011670 -0.021724 2.12899 2.38969 4.80720 -0.010135 0.024392 0.038283 6.54120 2.71142 3.18921 0.028527 -0.084329 -0.083530 6.82793 3.54707 5.47296 0.052891 0.074294 0.057466 1.21548 5.14247 7.22884 0.046945 -0.025301 0.016108 3.35163 5.57452 8.39105 -0.044697 -0.037439 0.033572 3.99429 7.03738 3.60428 0.073654 -0.044482 -0.062186 6.21330 6.86035 2.68497 0.018944 -0.057792 0.085372 5.93136 6.96260 5.10726 -0.005545 0.000035 -0.071386 3.00616 7.09253 5.89593 -0.071747 0.063941 0.061754 ----------------------------------------------------------------------------------- total drift: 0.027887 -0.023371 0.018046 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3251926161 eV energy without entropy= -90.3503570215 energy(sigma->0) = -90.33358075 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.971 0.005 4.214 2 1.233 2.976 0.005 4.213 3 1.233 2.980 0.005 4.218 4 1.243 2.953 0.010 4.206 5 0.671 0.958 0.309 1.938 6 0.671 0.961 0.309 1.942 7 0.673 0.956 0.297 1.926 8 0.685 0.969 0.203 1.858 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 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 9.17 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 159.404 User time (sec): 158.645 System time (sec): 0.760 Elapsed time (sec): 159.542 Maximum memory used (kb): 895204. Average memory used (kb): N/A Minor page faults: 119070 Major page faults: 0 Voluntary context switches: 2382