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 05:35:26 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.228 0.493- 5 1.64 6 1.64 2 0.590 0.457 0.414- 6 1.64 8 1.64 3 0.314 0.349 0.678- 7 1.64 5 1.65 4 0.377 0.569 0.538- 8 1.64 7 1.65 5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.612 0.299 0.450- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.512 0.672- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.512 0.598 0.450- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.331 0.097 0.660- 5 1.49 10 0.218 0.221 0.478- 5 1.49 11 0.664 0.231 0.328- 6 1.48 12 0.708 0.290 0.563- 6 1.49 13 0.157 0.550 0.662- 7 1.49 14 0.364 0.568 0.794- 7 1.49 15 0.314 0.899 0.470- 18 0.75 16 0.471 0.661 0.322- 8 1.48 17 0.604 0.685 0.528- 8 1.49 18 0.272 0.839 0.454- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471121710 0.227623330 0.493251530 0.589710010 0.457382300 0.413602130 0.313849970 0.348511460 0.678360090 0.377178680 0.568560910 0.537598620 0.330114610 0.219933380 0.576506780 0.612294580 0.299044370 0.449905530 0.300370500 0.512216510 0.671839330 0.512333300 0.597778680 0.449744200 0.331134710 0.096969690 0.659901180 0.218357690 0.220806300 0.478098200 0.663556680 0.230999460 0.328410080 0.708144960 0.290440380 0.563422360 0.156783840 0.550317550 0.661637100 0.363771890 0.568132460 0.794403220 0.314295010 0.899089930 0.470407350 0.471095450 0.660586080 0.321773980 0.604154500 0.685120240 0.528151000 0.271818170 0.839004860 0.454045100 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) 0.47112171 0.22762333 0.49325153 0.58971001 0.45738230 0.41360213 0.31384997 0.34851146 0.67836009 0.37717868 0.56856091 0.53759862 0.33011461 0.21993338 0.57650678 0.61229458 0.29904437 0.44990553 0.30037050 0.51221651 0.67183933 0.51233330 0.59777868 0.44974420 0.33113471 0.09696969 0.65990118 0.21835769 0.22080630 0.47809820 0.66355668 0.23099946 0.32841008 0.70814496 0.29044038 0.56342236 0.15678384 0.55031755 0.66163710 0.36377189 0.56813246 0.79440322 0.31429501 0.89908993 0.47040735 0.47109545 0.66058608 0.32177398 0.60415450 0.68512024 0.52815100 0.27181817 0.83900486 0.45404510 position of ions in cartesian coordinates (Angst): 4.71121710 2.27623330 4.93251530 5.89710010 4.57382300 4.13602130 3.13849970 3.48511460 6.78360090 3.77178680 5.68560910 5.37598620 3.30114610 2.19933380 5.76506780 6.12294580 2.99044370 4.49905530 3.00370500 5.12216510 6.71839330 5.12333300 5.97778680 4.49744200 3.31134710 0.96969690 6.59901180 2.18357690 2.20806300 4.78098200 6.63556680 2.30999460 3.28410080 7.08144960 2.90440380 5.63422360 1.56783840 5.50317550 6.61637100 3.63771890 5.68132460 7.94403220 3.14295010 8.99089930 4.70407350 4.71095450 6.60586080 3.21773980 6.04154500 6.85120240 5.28151000 2.71818170 8.39004860 4.54045100 -------------------------------------------------------------------------------------------------------- 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 1348 Maximum index for augmentation-charges 4054 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3741739E+03 (-0.1428205E+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 = 1074.60813220 -Hartree energ DENC = -2865.58252597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07686366 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00896627 eigenvalues EBANDS = -267.66237254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.17388162 eV energy without entropy = 374.16491534 energy(sigma->0) = 374.17089286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3706186E+03 (-0.3582855E+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 = 1074.60813220 -Hartree energ DENC = -2865.58252597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07686366 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00168586 eigenvalues EBANDS = -638.27367154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.55530220 eV energy without entropy = 3.55361634 energy(sigma->0) = 3.55474025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1002391E+03 (-0.9993560E+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 = 1074.60813220 -Hartree energ DENC = -2865.58252597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07686366 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01441140 eigenvalues EBANDS = -738.52554616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.68384688 eV energy without entropy = -96.69825828 energy(sigma->0) = -96.68865068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4584766E+01 (-0.4572671E+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 = 1074.60813220 -Hartree energ DENC = -2865.58252597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07686366 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01784085 eigenvalues EBANDS = -743.11374122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26861248 eV energy without entropy = -101.28645333 energy(sigma->0) = -101.27455943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.8998104E-01 (-0.8992661E-01) number of electron 50.0000054 magnetization augmentation part 2.7052074 magnetization Broyden mixing: rms(total) = 0.22750E+01 rms(broyden)= 0.22742E+01 rms(prec ) = 0.27782E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -2865.58252597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07686366 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01749850 eigenvalues EBANDS = -743.20337991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35859352 eV energy without entropy = -101.37609202 energy(sigma->0) = -101.36442635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8700776E+01 (-0.3100415E+01) number of electron 50.0000049 magnetization augmentation part 2.1373865 magnetization Broyden mixing: rms(total) = 0.11903E+01 rms(broyden)= 0.11899E+01 rms(prec ) = 0.13224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 1.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -2967.82320217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92516925 PAW double counting = 3162.94038622 -3101.34058134 entropy T*S EENTRO = 0.02000983 eigenvalues EBANDS = -637.62288287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65781770 eV energy without entropy = -92.67782752 energy(sigma->0) = -92.66448764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8671023E+00 (-0.1733009E+00) number of electron 50.0000050 magnetization augmentation part 2.0505882 magnetization Broyden mixing: rms(total) = 0.47936E+00 rms(broyden)= 0.47929E+00 rms(prec ) = 0.58275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 1.1166 1.4386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -2994.47891878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11991042 PAW double counting = 4889.31367290 -4827.84578378 entropy T*S EENTRO = 0.01692154 eigenvalues EBANDS = -612.15980110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79071541 eV energy without entropy = -91.80763695 energy(sigma->0) = -91.79635592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3746714E+00 (-0.5369426E-01) number of electron 50.0000049 magnetization augmentation part 2.0690768 magnetization Broyden mixing: rms(total) = 0.16261E+00 rms(broyden)= 0.16260E+00 rms(prec ) = 0.22123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 2.1947 1.1128 1.1128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3010.07396079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42150731 PAW double counting = 5660.92053414 -5599.46551906 entropy T*S EENTRO = 0.01471563 eigenvalues EBANDS = -597.47660465 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41604402 eV energy without entropy = -91.43075966 energy(sigma->0) = -91.42094923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8092102E-01 (-0.1328197E-01) number of electron 50.0000049 magnetization augmentation part 2.0717513 magnetization Broyden mixing: rms(total) = 0.41951E-01 rms(broyden)= 0.41930E-01 rms(prec ) = 0.84362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5772 2.4340 1.0996 1.0996 1.6754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3025.75555367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42308573 PAW double counting = 5962.21291928 -5900.81061322 entropy T*S EENTRO = 0.01452845 eigenvalues EBANDS = -582.66277296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33512300 eV energy without entropy = -91.34965145 energy(sigma->0) = -91.33996582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8012551E-02 (-0.4484456E-02) number of electron 50.0000049 magnetization augmentation part 2.0610266 magnetization Broyden mixing: rms(total) = 0.30236E-01 rms(broyden)= 0.30224E-01 rms(prec ) = 0.52596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6614 2.5043 2.5043 0.9558 1.1714 1.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3035.61132687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81263370 PAW double counting = 5975.38081085 -5913.99405421 entropy T*S EENTRO = 0.01491573 eigenvalues EBANDS = -573.17337305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32711045 eV energy without entropy = -91.34202618 energy(sigma->0) = -91.33208236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4808815E-02 (-0.1371870E-02) number of electron 50.0000049 magnetization augmentation part 2.0686161 magnetization Broyden mixing: rms(total) = 0.14790E-01 rms(broyden)= 0.14782E-01 rms(prec ) = 0.29527E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6706 2.8294 1.9641 1.9641 0.9478 1.1592 1.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3036.75848364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71458783 PAW double counting = 5892.75400887 -5831.31857903 entropy T*S EENTRO = 0.01487655 eigenvalues EBANDS = -571.98161326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33191927 eV energy without entropy = -91.34679582 energy(sigma->0) = -91.33687812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2847004E-02 (-0.2769665E-03) number of electron 50.0000049 magnetization augmentation part 2.0684853 magnetization Broyden mixing: rms(total) = 0.10371E-01 rms(broyden)= 0.10370E-01 rms(prec ) = 0.18562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7968 3.6703 2.4962 2.1301 1.1617 1.1617 0.9466 1.0111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3039.74764322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82074096 PAW double counting = 5914.55614806 -5853.12042449 entropy T*S EENTRO = 0.01486642 eigenvalues EBANDS = -569.10173740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33476627 eV energy without entropy = -91.34963269 energy(sigma->0) = -91.33972174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3584548E-02 (-0.1917204E-03) number of electron 50.0000049 magnetization augmentation part 2.0656237 magnetization Broyden mixing: rms(total) = 0.47384E-02 rms(broyden)= 0.47340E-02 rms(prec ) = 0.89326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8189 4.0163 2.3498 2.3498 1.4506 0.9541 1.1000 1.1654 1.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3041.48205104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84257443 PAW double counting = 5915.45040971 -5854.01645743 entropy T*S EENTRO = 0.01492367 eigenvalues EBANDS = -567.39103356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33835082 eV energy without entropy = -91.35327449 energy(sigma->0) = -91.34332538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3557804E-02 (-0.9352744E-04) number of electron 50.0000049 magnetization augmentation part 2.0670095 magnetization Broyden mixing: rms(total) = 0.36283E-02 rms(broyden)= 0.36257E-02 rms(prec ) = 0.57570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9253 5.5266 2.6676 2.3530 1.6511 1.0945 1.0945 0.9169 1.0120 1.0120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3041.77953841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83127270 PAW double counting = 5916.13004806 -5854.69414879 entropy T*S EENTRO = 0.01496249 eigenvalues EBANDS = -567.08778806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34190862 eV energy without entropy = -91.35687111 energy(sigma->0) = -91.34689612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.9468395E-03 (-0.2141531E-04) number of electron 50.0000049 magnetization augmentation part 2.0661179 magnetization Broyden mixing: rms(total) = 0.28635E-02 rms(broyden)= 0.28627E-02 rms(prec ) = 0.43009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8656 5.7876 2.7145 2.2318 1.8843 1.1371 1.1371 0.9488 0.9488 0.9331 0.9331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3042.04565797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83986717 PAW double counting = 5919.65687605 -5858.22395511 entropy T*S EENTRO = 0.01496357 eigenvalues EBANDS = -566.82823257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34285546 eV energy without entropy = -91.35781904 energy(sigma->0) = -91.34784332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.8234026E-03 (-0.1681538E-04) number of electron 50.0000049 magnetization augmentation part 2.0663492 magnetization Broyden mixing: rms(total) = 0.10195E-02 rms(broyden)= 0.10170E-02 rms(prec ) = 0.21563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9932 6.7624 3.1717 2.5353 1.9684 1.1662 1.1662 1.2494 0.9525 0.9525 1.0003 1.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3041.97598169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83237662 PAW double counting = 5916.18698267 -5854.75231734 entropy T*S EENTRO = 0.01493887 eigenvalues EBANDS = -566.89296138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34367887 eV energy without entropy = -91.35861773 energy(sigma->0) = -91.34865849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.7996408E-03 (-0.8181557E-05) number of electron 50.0000049 magnetization augmentation part 2.0663905 magnetization Broyden mixing: rms(total) = 0.13978E-02 rms(broyden)= 0.13976E-02 rms(prec ) = 0.18428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9811 6.9634 3.4288 2.5381 2.1365 1.7049 1.1449 1.1449 0.9449 0.9449 0.9057 0.9582 0.9582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3041.97358041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83109515 PAW double counting = 5916.30392911 -5854.86923284 entropy T*S EENTRO = 0.01493571 eigenvalues EBANDS = -566.89490862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34447851 eV energy without entropy = -91.35941422 energy(sigma->0) = -91.34945708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2256026E-03 (-0.2006743E-05) number of electron 50.0000049 magnetization augmentation part 2.0664760 magnetization Broyden mixing: rms(total) = 0.91512E-03 rms(broyden)= 0.91501E-03 rms(prec ) = 0.11814E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1090 7.4341 4.3085 2.6464 2.6464 1.7923 1.0372 1.0372 1.1727 1.1727 1.3116 0.9924 0.9327 0.9327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3041.92973705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82876440 PAW double counting = 5914.85440585 -5853.41921124 entropy T*S EENTRO = 0.01494231 eigenvalues EBANDS = -566.93715177 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34470411 eV energy without entropy = -91.35964642 energy(sigma->0) = -91.34968488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1331615E-03 (-0.4204138E-05) number of electron 50.0000049 magnetization augmentation part 2.0662463 magnetization Broyden mixing: rms(total) = 0.70295E-03 rms(broyden)= 0.70199E-03 rms(prec ) = 0.90108E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0330 7.5113 4.4113 2.6103 2.6103 1.6594 1.6594 1.0506 1.0506 1.1666 1.1666 0.9506 0.9520 0.9520 0.7114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3041.92997116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82928729 PAW double counting = 5915.41471619 -5853.98002257 entropy T*S EENTRO = 0.01495242 eigenvalues EBANDS = -566.93708283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34483727 eV energy without entropy = -91.35978969 energy(sigma->0) = -91.34982141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1133670E-04 (-0.3931556E-06) number of electron 50.0000049 magnetization augmentation part 2.0662736 magnetization Broyden mixing: rms(total) = 0.40831E-03 rms(broyden)= 0.40828E-03 rms(prec ) = 0.51491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0000 7.7255 4.5476 2.6067 2.6067 1.8625 1.1118 1.1118 1.4245 1.1451 1.1451 1.0063 1.0063 0.9317 0.9317 0.8368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3041.93448821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82957448 PAW double counting = 5915.63412182 -5854.19939277 entropy T*S EENTRO = 0.01494611 eigenvalues EBANDS = -566.93289343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34484861 eV energy without entropy = -91.35979472 energy(sigma->0) = -91.34983065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.9609109E-05 (-0.5432035E-06) number of electron 50.0000049 magnetization augmentation part 2.0662736 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.60813220 -Hartree energ DENC = -3041.93962725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82993525 PAW double counting = 5915.70624536 -5854.27155633 entropy T*S EENTRO = 0.01494368 eigenvalues EBANDS = -566.92808232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34485822 eV energy without entropy = -91.35980189 energy(sigma->0) = -91.34983944 -------------------------------------------------------------------------------------------------------- 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 -79.7201 2 -79.6825 3 -79.7043 4 -79.7578 5 -93.1536 6 -93.1305 7 -93.1823 8 -93.1423 9 -39.7080 10 -39.6628 11 -39.6859 12 -39.6250 13 -39.7057 14 -39.7133 15 -40.4400 16 -39.6653 17 -39.6640 18 -40.4411 E-fermi : -5.7054 XC(G=0): -2.6000 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3319 2.00000 2 -23.7995 2.00000 3 -23.7904 2.00000 4 -23.2431 2.00000 5 -14.3189 2.00000 6 -13.1703 2.00000 7 -12.9963 2.00000 8 -11.0936 2.00000 9 -10.2687 2.00000 10 -9.6114 2.00000 11 -9.3660 2.00000 12 -9.1975 2.00000 13 -9.1481 2.00000 14 -9.0864 2.00000 15 -8.7733 2.00000 16 -8.5801 2.00000 17 -8.1634 2.00000 18 -7.6384 2.00000 19 -7.5641 2.00000 20 -7.2189 2.00000 21 -7.0136 2.00000 22 -6.8647 2.00000 23 -6.1857 2.00355 24 -6.1565 2.00643 25 -5.8683 1.98725 26 0.1739 0.00000 27 0.4062 0.00000 28 0.5220 0.00000 29 0.5722 0.00000 30 0.7195 0.00000 31 1.3045 0.00000 32 1.3830 0.00000 33 1.4932 0.00000 34 1.6222 0.00000 35 1.6597 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3324 2.00000 2 -23.8000 2.00000 3 -23.7908 2.00000 4 -23.2436 2.00000 5 -14.3192 2.00000 6 -13.1708 2.00000 7 -12.9965 2.00000 8 -11.0942 2.00000 9 -10.2670 2.00000 10 -9.6137 2.00000 11 -9.3656 2.00000 12 -9.1990 2.00000 13 -9.1486 2.00000 14 -9.0867 2.00000 15 -8.7735 2.00000 16 -8.5804 2.00000 17 -8.1643 2.00000 18 -7.6399 2.00000 19 -7.5644 2.00000 20 -7.2196 2.00000 21 -7.0142 2.00000 22 -6.8657 2.00000 23 -6.1871 2.00345 24 -6.1544 2.00670 25 -5.8741 2.00067 26 0.3009 0.00000 27 0.3689 0.00000 28 0.5145 0.00000 29 0.7073 0.00000 30 0.7106 0.00000 31 0.9997 0.00000 32 1.3629 0.00000 33 1.5768 0.00000 34 1.6728 0.00000 35 1.6812 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3324 2.00000 2 -23.8000 2.00000 3 -23.7907 2.00000 4 -23.2436 2.00000 5 -14.3186 2.00000 6 -13.1718 2.00000 7 -12.9970 2.00000 8 -11.0935 2.00000 9 -10.2365 2.00000 10 -9.5981 2.00000 11 -9.4645 2.00000 12 -9.2811 2.00000 13 -9.1951 2.00000 14 -8.9026 2.00000 15 -8.7412 2.00000 16 -8.5799 2.00000 17 -8.1967 2.00000 18 -7.6382 2.00000 19 -7.5618 2.00000 20 -7.2199 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------------------------------------------------------------------------------------- Total -3.0364845 -2.4606379 -3.1679293 -0.1252711 -0.0965309 -0.0737696 in kB -4.8649867 -3.9423782 -5.0755845 -0.2007065 -0.1546597 -0.1181920 external PRESSURE = -4.6276498 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 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0.705E-04 -.382E-04 -.349E+02 -.371E+02 -.169E+02 0.368E+02 0.389E+02 0.185E+02 -.195E+01 -.185E+01 -.166E+01 -.982E-04 0.395E-04 0.204E-04 0.243E+02 0.615E+01 0.120E+02 -.271E+02 -.101E+02 -.131E+02 0.283E+01 0.400E+01 0.109E+01 0.112E-03 0.991E-05 0.532E-04 ----------------------------------------------------------------------------------------------- -.133E+01 -.888E+01 -.862E+01 -.711E-13 0.000E+00 0.924E-13 0.135E+01 0.889E+01 0.863E+01 -.799E-04 0.458E-03 0.285E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71122 2.27623 4.93252 0.023026 -0.055249 -0.034170 5.89710 4.57382 4.13602 -0.029776 0.087551 -0.012941 3.13850 3.48511 6.78360 0.007343 -0.069606 0.007913 3.77179 5.68561 5.37599 -0.181194 0.025492 0.140889 3.30115 2.19933 5.76507 0.005247 0.023992 0.035095 6.12295 2.99044 4.49906 -0.002355 -0.007561 0.038754 3.00370 5.12217 6.71839 0.041579 0.100917 -0.066445 5.12333 5.97779 4.49744 0.110061 -0.029917 -0.065253 3.31135 0.96970 6.59901 -0.014721 0.015554 -0.005735 2.18358 2.20806 4.78098 -0.002895 -0.034814 -0.002614 6.63557 2.30999 3.28410 -0.011182 -0.016264 -0.005899 7.08145 2.90440 5.63422 0.026386 -0.043573 0.024101 1.56784 5.50318 6.61637 0.044168 -0.004356 -0.020258 3.63772 5.68132 7.94403 -0.005498 -0.017110 -0.020002 3.14295 8.99090 4.70407 -0.057243 -0.063070 -0.022218 4.71095 6.60586 3.21774 -0.003947 0.022329 0.001453 6.04154 6.85120 5.28151 0.003934 -0.011613 -0.007575 2.71818 8.39005 4.54045 0.047068 0.077297 0.014905 ----------------------------------------------------------------------------------- total drift: 0.018572 0.012262 0.006243 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3448582171 eV energy without entropy= -91.3598018928 energy(sigma->0) = -91.34983944 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.982 0.004 4.219 2 1.235 2.977 0.005 4.217 3 1.238 2.968 0.005 4.212 4 1.234 2.979 0.005 4.218 5 0.672 0.955 0.306 1.934 6 0.671 0.957 0.310 1.938 7 0.673 0.955 0.304 1.932 8 0.672 0.956 0.309 1.937 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.74 1.25 26.14 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): 154.630 User time (sec): 153.910 System time (sec): 0.720 Elapsed time (sec): 154.937 Maximum memory used (kb): 890404. Average memory used (kb): N/A Minor page faults: 139329 Major page faults: 0 Voluntary context switches: 4520