vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 02:49:39 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 0.229 0.487- 6 1.64 5 1.64 2 0.570 0.478 0.428- 8 1.62 6 1.63 3 0.316 0.353 0.672- 7 1.64 5 1.65 4 0.340 0.570 0.516- 7 1.66 8 1.71 5 0.330 0.223 0.571- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.320 0.449- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.288 0.514 0.663- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.490 0.617 0.448- 17 1.49 16 1.50 2 1.62 4 1.71 9 0.331 0.104 0.659- 5 1.48 10 0.217 0.221 0.474- 5 1.49 11 0.658 0.267 0.322- 6 1.48 12 0.702 0.316 0.561- 6 1.49 13 0.142 0.537 0.685- 7 1.49 14 0.367 0.584 0.769- 7 1.49 15 0.390 0.807 0.483- 16 0.479 0.673 0.309- 8 1.50 17 0.588 0.697 0.525- 8 1.49 18 0.330 0.763 0.509- 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) 0.470921010 0.229006030 0.486969720 0.569540160 0.477709890 0.427813480 0.315834590 0.353021040 0.672445860 0.340474480 0.569640680 0.515545640 0.329791710 0.222962980 0.571233150 0.602737040 0.319907760 0.449427070 0.287750000 0.514341130 0.663422680 0.489797670 0.616936190 0.447541100 0.331042530 0.104254310 0.659280400 0.216519450 0.221030780 0.474343680 0.657856610 0.266953320 0.322248990 0.702240180 0.315766440 0.560569470 0.141878340 0.536532820 0.685080620 0.366714490 0.584132440 0.769279340 0.389921680 0.807252050 0.483271450 0.478717690 0.673122530 0.308718120 0.588320260 0.697236690 0.524740660 0.330028150 0.762710800 0.509126560 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) 0.47092101 0.22900603 0.48696972 0.56954016 0.47770989 0.42781348 0.31583459 0.35302104 0.67244586 0.34047448 0.56964068 0.51554564 0.32979171 0.22296298 0.57123315 0.60273704 0.31990776 0.44942707 0.28775000 0.51434113 0.66342268 0.48979767 0.61693619 0.44754110 0.33104253 0.10425431 0.65928040 0.21651945 0.22103078 0.47434368 0.65785661 0.26695332 0.32224899 0.70224018 0.31576644 0.56056947 0.14187834 0.53653282 0.68508062 0.36671449 0.58413244 0.76927934 0.38992168 0.80725205 0.48327145 0.47871769 0.67312253 0.30871812 0.58832026 0.69723669 0.52474066 0.33002815 0.76271080 0.50912656 position of ions in cartesian coordinates (Angst): 4.70921010 2.29006030 4.86969720 5.69540160 4.77709890 4.27813480 3.15834590 3.53021040 6.72445860 3.40474480 5.69640680 5.15545640 3.29791710 2.22962980 5.71233150 6.02737040 3.19907760 4.49427070 2.87750000 5.14341130 6.63422680 4.89797670 6.16936190 4.47541100 3.31042530 1.04254310 6.59280400 2.16519450 2.21030780 4.74343680 6.57856610 2.66953320 3.22248990 7.02240180 3.15766440 5.60569470 1.41878340 5.36532820 6.85080620 3.66714490 5.84132440 7.69279340 3.89921680 8.07252050 4.83271450 4.78717690 6.73122530 3.08718120 5.88320260 6.97236690 5.24740660 3.30028150 7.62710800 5.09126560 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1349 Maximum index for augmentation-charges 4058 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3715669E+03 (-0.1434135E+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 = 1143.39003132 -Hartree energ DENC = -2934.62255511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51318904 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01470304 eigenvalues EBANDS = -270.42384313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.56693707 eV energy without entropy = 371.58164010 energy(sigma->0) = 371.57183808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3679715E+03 (-0.3557507E+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 = 1143.39003132 -Hartree energ DENC = -2934.62255511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51318904 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00186196 eigenvalues EBANDS = -638.41189778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.59544741 eV energy without entropy = 3.59358545 energy(sigma->0) = 3.59482676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.9942621E+02 (-0.9910211E+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 = 1143.39003132 -Hartree energ DENC = -2934.62255511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51318904 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01647039 eigenvalues EBANDS = -737.85271264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.83075902 eV energy without entropy = -95.84722941 energy(sigma->0) = -95.83624915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4482165E+01 (-0.4470283E+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 = 1143.39003132 -Hartree energ DENC = -2934.62255511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51318904 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02156450 eigenvalues EBANDS = -742.33997201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31292428 eV energy without entropy = -100.33448878 energy(sigma->0) = -100.32011245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.9041038E-01 (-0.9036629E-01) number of electron 50.0000085 magnetization augmentation part 2.6918525 magnetization Broyden mixing: rms(total) = 0.22535E+01 rms(broyden)= 0.22526E+01 rms(prec ) = 0.27536E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -2934.62255511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51318904 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02124901 eigenvalues EBANDS = -742.43006690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.40333466 eV energy without entropy = -100.42458367 energy(sigma->0) = -100.41041767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8519019E+01 (-0.3061449E+01) number of electron 50.0000072 magnetization augmentation part 2.1251215 magnetization Broyden mixing: rms(total) = 0.11789E+01 rms(broyden)= 0.11786E+01 rms(prec ) = 0.13089E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1876 1.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3036.29959055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.21161584 PAW double counting = 3141.55551129 -3079.92686929 entropy T*S EENTRO = 0.01935654 eigenvalues EBANDS = -637.46952249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.88431615 eV energy without entropy = -91.90367269 energy(sigma->0) = -91.89076833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8118218E+00 (-0.1709758E+00) number of electron 50.0000071 magnetization augmentation part 2.0360415 magnetization Broyden mixing: rms(total) = 0.48050E+00 rms(broyden)= 0.48043E+00 rms(prec ) = 0.58533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 1.1247 1.4139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3062.91877015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.30756649 PAW double counting = 4831.14896437 -4769.63861725 entropy T*S EENTRO = 0.01547625 eigenvalues EBANDS = -612.01229658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07249435 eV energy without entropy = -91.08797061 energy(sigma->0) = -91.07765310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3757914E+00 (-0.5332337E-01) number of electron 50.0000072 magnetization augmentation part 2.0581121 magnetization Broyden mixing: rms(total) = 0.16698E+00 rms(broyden)= 0.16697E+00 rms(prec ) = 0.22835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 2.1910 1.1095 1.1095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3078.45665635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54124472 PAW double counting = 5568.74113505 -5507.23053990 entropy T*S EENTRO = 0.01309147 eigenvalues EBANDS = -597.33016043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.69670293 eV energy without entropy = -90.70979440 energy(sigma->0) = -90.70106675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9032917E-01 (-0.1315954E-01) number of electron 50.0000072 magnetization augmentation part 2.0592259 magnetization Broyden mixing: rms(total) = 0.41852E-01 rms(broyden)= 0.41830E-01 rms(prec ) = 0.86454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5367 2.3943 1.0912 1.0912 1.5702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3094.95055907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55874521 PAW double counting = 5870.82771153 -5809.37306331 entropy T*S EENTRO = 0.01237962 eigenvalues EBANDS = -581.70677026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60637376 eV energy without entropy = -90.61875338 energy(sigma->0) = -90.61050030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.9782996E-02 (-0.3798923E-02) number of electron 50.0000072 magnetization augmentation part 2.0505614 magnetization Broyden mixing: rms(total) = 0.28644E-01 rms(broyden)= 0.28633E-01 rms(prec ) = 0.53801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6539 2.5088 2.5088 0.9535 1.1490 1.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3104.05312395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91390939 PAW double counting = 5885.95602584 -5824.51140448 entropy T*S EENTRO = 0.01217621 eigenvalues EBANDS = -572.93935628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59659076 eV energy without entropy = -90.60876698 energy(sigma->0) = -90.60064950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4119555E-02 (-0.9467144E-03) number of electron 50.0000072 magnetization augmentation part 2.0561595 magnetization Broyden mixing: rms(total) = 0.14382E-01 rms(broyden)= 0.14374E-01 rms(prec ) = 0.29974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5920 2.6829 2.1057 1.4569 0.9770 1.1646 1.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3106.56232252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87404761 PAW double counting = 5805.89397184 -5744.40637143 entropy T*S EENTRO = 0.01209491 eigenvalues EBANDS = -570.43731324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60071032 eV energy without entropy = -90.61280523 energy(sigma->0) = -90.60474195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2402558E-02 (-0.1859111E-03) number of electron 50.0000072 magnetization augmentation part 2.0550556 magnetization Broyden mixing: rms(total) = 0.89586E-02 rms(broyden)= 0.89578E-02 rms(prec ) = 0.19830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7650 3.5411 2.5677 1.9789 0.9948 1.0142 1.1292 1.1292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3108.98771673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96056177 PAW double counting = 5825.19430016 -5763.70778799 entropy T*S EENTRO = 0.01204022 eigenvalues EBANDS = -568.09969281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60311287 eV energy without entropy = -90.61515310 energy(sigma->0) = -90.60712628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.4362725E-02 (-0.1661772E-03) number of electron 50.0000072 magnetization augmentation part 2.0549257 magnetization Broyden mixing: rms(total) = 0.60309E-02 rms(broyden)= 0.60290E-02 rms(prec ) = 0.10704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7045 3.6092 2.4411 2.2066 0.9364 1.1125 1.1125 1.1087 1.1087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3110.85944174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97048436 PAW double counting = 5817.96402309 -5756.46956556 entropy T*S EENTRO = 0.01199651 eigenvalues EBANDS = -566.25015476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60747560 eV energy without entropy = -90.61947211 energy(sigma->0) = -90.61147444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2522185E-02 (-0.5094766E-04) number of electron 50.0000072 magnetization augmentation part 2.0543378 magnetization Broyden mixing: rms(total) = 0.28526E-02 rms(broyden)= 0.28506E-02 rms(prec ) = 0.63729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8493 5.0818 2.6329 2.3399 1.1084 1.1084 0.9051 1.1901 1.1386 1.1386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3111.42802533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98281282 PAW double counting = 5824.18026272 -5762.68883079 entropy T*S EENTRO = 0.01201412 eigenvalues EBANDS = -565.69341383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60999779 eV energy without entropy = -90.62201190 energy(sigma->0) = -90.61400249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2485089E-02 (-0.3387006E-04) number of electron 50.0000072 magnetization augmentation part 2.0537199 magnetization Broyden mixing: rms(total) = 0.30842E-02 rms(broyden)= 0.30829E-02 rms(prec ) = 0.47172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8564 5.6858 2.7160 2.3838 1.7149 0.9456 0.9456 1.0855 1.0855 1.0005 1.0005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3111.84926015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98674799 PAW double counting = 5827.77639061 -5766.28702857 entropy T*S EENTRO = 0.01202627 eigenvalues EBANDS = -565.27654154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61248287 eV energy without entropy = -90.62450915 energy(sigma->0) = -90.61649163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) :-0.1137841E-02 (-0.1191905E-04) number of electron 50.0000072 magnetization augmentation part 2.0538941 magnetization Broyden mixing: rms(total) = 0.15761E-02 rms(broyden)= 0.15757E-02 rms(prec ) = 0.26516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0057 6.8384 3.2104 2.5531 1.9653 1.0476 1.0476 1.1570 1.1570 1.2189 0.9081 0.9591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3111.84969698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98119331 PAW double counting = 5826.08406613 -5764.59413464 entropy T*S EENTRO = 0.01202032 eigenvalues EBANDS = -565.27225137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61362072 eV energy without entropy = -90.62564104 energy(sigma->0) = -90.61762749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.9112644E-03 (-0.1383331E-04) number of electron 50.0000072 magnetization augmentation part 2.0544690 magnetization Broyden mixing: rms(total) = 0.12742E-02 rms(broyden)= 0.12733E-02 rms(prec ) = 0.17191E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9852 7.0539 3.4664 2.5659 2.1181 1.4557 1.1307 1.1307 0.9325 0.9752 0.9752 1.0090 1.0090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3111.74711982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97349988 PAW double counting = 5824.22770479 -5762.73645499 entropy T*S EENTRO = 0.01202010 eigenvalues EBANDS = -565.36936444 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61453198 eV energy without entropy = -90.62655208 energy(sigma->0) = -90.61853868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2347245E-03 (-0.1894828E-05) number of electron 50.0000072 magnetization augmentation part 2.0543640 magnetization Broyden mixing: rms(total) = 0.64024E-03 rms(broyden)= 0.64017E-03 rms(prec ) = 0.85781E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0903 7.5298 4.1648 2.6852 2.5699 1.7519 1.0535 1.0535 1.1717 1.1717 1.0902 1.0902 0.9207 0.9207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3111.75078420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97378874 PAW double counting = 5823.88104962 -5762.38988753 entropy T*S EENTRO = 0.01202635 eigenvalues EBANDS = -565.36614219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61476670 eV energy without entropy = -90.62679305 energy(sigma->0) = -90.61877549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) :-0.1439621E-03 (-0.3573073E-05) number of electron 50.0000072 magnetization augmentation part 2.0540997 magnetization Broyden mixing: rms(total) = 0.63387E-03 rms(broyden)= 0.63333E-03 rms(prec ) = 0.81911E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9779 7.4950 4.2568 2.6018 2.6018 1.7637 1.0298 1.0298 1.1473 1.1473 1.0635 1.0635 0.9004 0.7949 0.7949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3111.73722916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97374193 PAW double counting = 5824.28040632 -5762.78922372 entropy T*S EENTRO = 0.01202997 eigenvalues EBANDS = -565.37981851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61491067 eV energy without entropy = -90.62694063 energy(sigma->0) = -90.61892065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.6253497E-05 (-0.2580636E-06) number of electron 50.0000072 magnetization augmentation part 2.0540997 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.39003132 -Hartree energ DENC = -3111.72467553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97307836 PAW double counting = 5824.11634277 -5762.62501237 entropy T*S EENTRO = 0.01202693 eigenvalues EBANDS = -565.39185959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61491692 eV energy without entropy = -90.62694385 energy(sigma->0) = -90.61892590 -------------------------------------------------------------------------------------------------------- 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 -79.6808 2 -79.5460 3 -79.6876 4 -79.6464 5 -93.1473 6 -92.9999 7 -93.2081 8 -93.2490 9 -39.7145 10 -39.7020 11 -39.5436 12 -39.4528 13 -39.8321 14 -39.7007 15 -40.7775 16 -39.6295 17 -39.7530 18 -41.0511 E-fermi : -5.6030 XC(G=0): -2.5549 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2791 2.00000 2 -23.7633 2.00000 3 -23.6971 2.00000 4 -23.1516 2.00000 5 -14.2409 2.00000 6 -13.1177 2.00000 7 -12.9280 2.00000 8 -11.2302 2.00000 9 -10.7788 2.00000 10 -9.7643 2.00000 11 -9.5829 2.00000 12 -9.2574 2.00000 13 -9.2478 2.00000 14 -8.7026 2.00000 15 -8.6452 2.00000 16 -8.3911 2.00000 17 -8.1122 2.00000 18 -7.5798 2.00000 19 -7.4932 2.00000 20 -7.1238 2.00000 21 -6.9840 2.00000 22 -6.4357 2.00000 23 -6.2696 2.00003 24 -6.1354 2.00109 25 -5.7698 1.99655 26 0.0812 0.00000 27 0.1767 0.00000 28 0.3617 0.00000 29 0.6311 0.00000 30 0.9094 0.00000 31 1.3281 0.00000 32 1.4043 0.00000 33 1.4469 0.00000 34 1.6318 0.00000 35 1.6877 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2795 2.00000 2 -23.7638 2.00000 3 -23.6976 2.00000 4 -23.1521 2.00000 5 -14.2411 2.00000 6 -13.1179 2.00000 7 -12.9285 2.00000 8 -11.2307 2.00000 9 -10.7789 2.00000 10 -9.7627 2.00000 11 -9.5847 2.00000 12 -9.2579 2.00000 13 -9.2500 2.00000 14 -8.7029 2.00000 15 -8.6445 2.00000 16 -8.3914 2.00000 17 -8.1127 2.00000 18 -7.5805 2.00000 19 -7.4946 2.00000 20 -7.1243 2.00000 21 -6.9853 2.00000 22 -6.4370 2.00000 23 -6.2701 2.00003 24 -6.1354 2.00109 25 -5.7729 2.00338 26 0.1651 0.00000 27 0.2282 0.00000 28 0.4094 0.00000 29 0.7060 0.00000 30 0.8339 0.00000 31 1.0457 0.00000 32 1.3276 0.00000 33 1.4572 0.00000 34 1.6139 0.00000 35 1.7397 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2795 2.00000 2 -23.7638 2.00000 3 -23.6975 2.00000 4 -23.1522 2.00000 5 -14.2393 2.00000 6 -13.1210 2.00000 7 -12.9315 2.00000 8 -11.2170 2.00000 9 -10.7721 2.00000 10 -9.8032 2.00000 11 -9.5808 2.00000 12 -9.2696 2.00000 13 -9.2471 2.00000 14 -8.6923 2.00000 15 -8.6369 2.00000 16 -8.3554 2.00000 17 -8.1346 2.00000 18 -7.5745 2.00000 19 -7.4918 2.00000 20 -7.1172 2.00000 21 -6.9835 2.00000 22 -6.4573 2.00000 23 -6.2726 2.00002 24 -6.1411 2.00095 25 -5.7686 1.99366 26 0.1804 0.00000 27 0.2674 0.00000 28 0.3952 0.00000 29 0.5866 0.00000 30 0.9283 0.00000 31 1.2029 0.00000 32 1.2975 0.00000 33 1.4971 0.00000 34 1.6875 0.00000 35 1.7383 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2795 2.00000 2 -23.7637 2.00000 3 -23.6976 2.00000 4 -23.1521 2.00000 5 -14.2411 2.00000 6 -13.1179 2.00000 7 -12.9284 2.00000 8 -11.2307 2.00000 9 -10.7792 2.00000 10 -9.7646 2.00000 11 -9.5837 2.00000 12 -9.2578 2.00000 13 -9.2486 2.00000 14 -8.7023 2.00000 15 -8.6457 2.00000 16 -8.3916 2.00000 17 -8.1130 2.00000 18 -7.5804 2.00000 19 -7.4939 2.00000 20 -7.1247 2.00000 21 -6.9834 2.00000 22 -6.4369 2.00000 23 -6.2716 2.00002 24 -6.1358 2.00108 25 -5.7712 1.99958 26 0.1293 0.00000 27 0.1902 0.00000 28 0.5227 0.00000 29 0.6293 0.00000 30 0.8034 0.00000 31 0.9241 0.00000 32 1.3088 0.00000 33 1.5222 0.00000 34 1.7583 0.00000 35 1.8856 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2795 2.00000 2 -23.7637 2.00000 3 -23.6976 2.00000 4 -23.1521 2.00000 5 -14.2393 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 245.89278 1267.06935 -369.57420 -67.78173 -97.10607 -686.23885 Hartree 926.87978 1696.10807 488.74301 -54.11207 -70.03104 -452.82983 E(xc) -204.45310 -203.85977 -204.96657 -0.05132 -0.06967 -0.61816 Local -1748.30156 -3521.30073 -711.78063 122.54073 164.50868 1118.00501 n-local 14.84975 14.89201 14.93198 0.96216 0.07534 0.50150 augment 7.46551 6.89509 7.98834 -0.16569 0.06996 0.65303 Kinetic 745.00303 734.26143 762.85446 -4.47570 3.08216 21.90820 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.1307518 1.5985030 -4.2705617 -3.0836145 0.5293615 1.3808970 in kB -8.2203743 2.5610853 -6.8421971 -4.9404973 0.8481310 2.2124419 external PRESSURE = -4.1671620 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 ----------------------------------------------------------------------------------------------- -.421E+02 0.191E+03 0.715E+02 0.441E+02 -.208E+03 -.807E+02 -.207E+01 0.165E+02 0.929E+01 -.382E-03 -.861E-03 0.871E-04 -.165E+03 -.526E+02 0.113E+03 0.175E+03 0.562E+02 -.121E+03 -.100E+02 -.433E+01 0.818E+01 0.913E-03 0.350E-03 -.925E-03 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----------------------------------------------------------------------------------------------- 0.751E+01 -.184E+02 -.116E+02 -.711E-14 -.142E-13 -.284E-13 -.751E+01 0.184E+02 0.116E+02 0.971E-03 -.894E-03 0.425E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70921 2.29006 4.86970 -0.096245 0.069037 0.038363 5.69540 4.77710 4.27813 0.299066 -0.812195 -0.240487 3.15835 3.53021 6.72446 -0.008428 -0.222019 -0.057622 3.40474 5.69641 5.15546 0.512761 -0.035497 0.095890 3.29792 2.22963 5.71233 0.091115 0.190975 0.123106 6.02737 3.19908 4.49427 0.309084 -0.092237 0.057472 2.87750 5.14341 6.63423 0.326485 0.116699 -0.147842 4.89798 6.16936 4.47541 -0.563461 -0.281373 -0.225163 3.31043 1.04254 6.59280 0.005188 -0.163437 -0.004488 2.16519 2.21031 4.74344 0.033116 -0.003882 0.011824 6.57857 2.66953 3.22249 0.008825 -0.071190 -0.009429 7.02240 3.15766 5.60569 -0.040792 -0.194718 -0.002291 1.41878 5.36533 6.85081 0.065883 0.110409 -0.265676 3.66714 5.84132 7.69279 -0.030699 -0.086981 0.002877 3.89922 8.07252 4.83271 -0.866537 0.193110 0.337929 4.78718 6.73123 3.08718 -0.409072 0.011027 0.361747 5.88320 6.97237 5.24741 -0.417942 0.214014 0.366807 3.30028 7.62711 5.09127 0.781653 1.058259 -0.443017 ----------------------------------------------------------------------------------- total drift: 0.005770 0.001540 0.009474 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.6149169197 eV energy without entropy= -90.6269438470 energy(sigma->0) = -90.61892590 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.973 0.005 4.213 2 1.234 3.000 0.005 4.239 3 1.239 2.967 0.005 4.211 4 1.240 2.943 0.005 4.189 5 0.673 0.954 0.301 1.928 6 0.671 0.960 0.315 1.946 7 0.673 0.953 0.298 1.924 8 0.671 0.935 0.298 1.904 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.155 0.001 0.000 0.156 16 0.150 0.001 0.000 0.151 17 0.152 0.001 0.000 0.152 18 0.147 0.001 0.000 0.149 -------------------------------------------------- tot 9.15 15.69 1.23 26.08 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 150.520 User time (sec): 149.756 System time (sec): 0.764 Elapsed time (sec): 150.714 Maximum memory used (kb): 888128. Average memory used (kb): N/A Minor page faults: 157495 Major page faults: 0 Voluntary context switches: 2291