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 06:23:15 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 0.474 0.248 0.491- 5 1.63 6 1.64 2 0.565 0.501 0.503- 8 1.65 6 1.65 3 0.276 0.365 0.636- 5 1.64 7 1.64 4 0.181 0.600 0.528- 18 0.98 7 1.66 5 0.327 0.228 0.561- 9 1.48 10 1.49 1 1.63 3 1.64 6 0.604 0.345 0.469- 12 1.48 11 1.49 1 1.64 2 1.65 7 0.241 0.523 0.662- 14 1.48 13 1.50 3 1.64 4 1.66 8 0.568 0.656 0.445- 17 1.48 16 1.50 15 1.51 2 1.65 9 0.338 0.120 0.660- 5 1.48 10 0.227 0.187 0.458- 5 1.49 11 0.646 0.337 0.327- 6 1.49 12 0.711 0.302 0.562- 6 1.48 13 0.135 0.523 0.768- 7 1.50 14 0.366 0.595 0.696- 7 1.48 15 0.487 0.738 0.544- 8 1.51 16 0.503 0.660 0.311- 8 1.50 17 0.707 0.706 0.435- 8 1.48 18 0.253 0.639 0.475- 4 0.98 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) 0.473774360 0.247546440 0.490950700 0.565142740 0.501499670 0.503373130 0.276389540 0.364565110 0.636259640 0.180573960 0.600331910 0.528077040 0.327397630 0.228382350 0.560706480 0.604392930 0.344729120 0.468988110 0.241095230 0.522774490 0.662278720 0.567843550 0.656049370 0.445481510 0.337831460 0.119574110 0.660367250 0.227404690 0.187183210 0.457739570 0.645709940 0.336707930 0.326541680 0.711367610 0.301751390 0.561510950 0.134995540 0.523098910 0.768281010 0.365754090 0.595361190 0.696239500 0.487471840 0.737521930 0.543905590 0.502743150 0.660352870 0.310901890 0.706882040 0.706300660 0.434811430 0.253315710 0.638787350 0.474643990 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) 0.47377436 0.24754644 0.49095070 0.56514274 0.50149967 0.50337313 0.27638954 0.36456511 0.63625964 0.18057396 0.60033191 0.52807704 0.32739763 0.22838235 0.56070648 0.60439293 0.34472912 0.46898811 0.24109523 0.52277449 0.66227872 0.56784355 0.65604937 0.44548151 0.33783146 0.11957411 0.66036725 0.22740469 0.18718321 0.45773957 0.64570994 0.33670793 0.32654168 0.71136761 0.30175139 0.56151095 0.13499554 0.52309891 0.76828101 0.36575409 0.59536119 0.69623950 0.48747184 0.73752193 0.54390559 0.50274315 0.66035287 0.31090189 0.70688204 0.70630066 0.43481143 0.25331571 0.63878735 0.47464399 position of ions in cartesian coordinates (Angst): 4.73774360 2.47546440 4.90950700 5.65142740 5.01499670 5.03373130 2.76389540 3.64565110 6.36259640 1.80573960 6.00331910 5.28077040 3.27397630 2.28382350 5.60706480 6.04392930 3.44729120 4.68988110 2.41095230 5.22774490 6.62278720 5.67843550 6.56049370 4.45481510 3.37831460 1.19574110 6.60367250 2.27404690 1.87183210 4.57739570 6.45709940 3.36707930 3.26541680 7.11367610 3.01751390 5.61510950 1.34995540 5.23098910 7.68281010 3.65754090 5.95361190 6.96239500 4.87471840 7.37521930 5.43905590 5.02743150 6.60352870 3.10901890 7.06882040 7.06300660 4.34811430 2.53315710 6.38787350 4.74643990 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1342 Maximum index for augmentation-charges 4059 (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) : 0.3678135E+03 (-0.1430026E+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 = 926.36219774 -Hartree energ DENC = -2721.57717030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92063065 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00386321 eigenvalues EBANDS = -269.61314080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.81347207 eV energy without entropy = 367.81733528 energy(sigma->0) = 367.81475981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.3645130E+03 (-0.3512698E+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 = 926.36219774 -Hartree energ DENC = -2721.57717030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92063065 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00814564 eigenvalues EBANDS = -634.13810802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.30051370 eV energy without entropy = 3.29236806 energy(sigma->0) = 3.29779849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9888193E+02 (-0.9854739E+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 = 926.36219774 -Hartree energ DENC = -2721.57717030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92063065 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01762484 eigenvalues EBANDS = -733.02952042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.58141949 eV energy without entropy = -95.59904433 energy(sigma->0) = -95.58729444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4436525E+01 (-0.4427238E+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 = 926.36219774 -Hartree energ DENC = -2721.57717030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92063065 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02383600 eigenvalues EBANDS = -737.47225617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.01794409 eV energy without entropy = -100.04178008 energy(sigma->0) = -100.02588942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8798839E-01 (-0.8794806E-01) number of electron 49.9999989 magnetization augmentation part 2.6627208 magnetization Broyden mixing: rms(total) = 0.22140E+01 rms(broyden)= 0.22129E+01 rms(prec ) = 0.27226E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2721.57717030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92063065 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02354562 eigenvalues EBANDS = -737.55995418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.10593248 eV energy without entropy = -100.12947810 energy(sigma->0) = -100.11378102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8536324E+01 (-0.3080973E+01) number of electron 49.9999989 magnetization augmentation part 2.0972240 magnetization Broyden mixing: rms(total) = 0.11632E+01 rms(broyden)= 0.11628E+01 rms(prec ) = 0.12970E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1658 1.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2823.68992922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64347398 PAW double counting = 3097.27203406 -3035.66675717 entropy T*S EENTRO = 0.02607460 eigenvalues EBANDS = -632.15185403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.56960884 eV energy without entropy = -91.59568345 energy(sigma->0) = -91.57830038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8192369E+00 (-0.1727784E+00) number of electron 49.9999990 magnetization augmentation part 2.0159382 magnetization Broyden mixing: rms(total) = 0.48204E+00 rms(broyden)= 0.48198E+00 rms(prec ) = 0.58752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2696 1.1274 1.4118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2849.26729336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69309477 PAW double counting = 4693.09570707 -4631.58210273 entropy T*S EENTRO = 0.02179980 eigenvalues EBANDS = -607.70892640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75037192 eV energy without entropy = -90.77217172 energy(sigma->0) = -90.75763852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3768391E+00 (-0.5498631E-01) number of electron 49.9999990 magnetization augmentation part 2.0384088 magnetization Broyden mixing: rms(total) = 0.16309E+00 rms(broyden)= 0.16307E+00 rms(prec ) = 0.22359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 2.2022 1.0986 1.0986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2864.63975782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94947369 PAW double counting = 5424.21493984 -5362.71165870 entropy T*S EENTRO = 0.01740836 eigenvalues EBANDS = -593.20128716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37353286 eV energy without entropy = -90.39094122 energy(sigma->0) = -90.37933565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8237508E-01 (-0.1307270E-01) number of electron 49.9999989 magnetization augmentation part 2.0412388 magnetization Broyden mixing: rms(total) = 0.43369E-01 rms(broyden)= 0.43347E-01 rms(prec ) = 0.85873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5217 2.3681 1.1062 1.1062 1.5063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2880.38476461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95282213 PAW double counting = 5729.01591049 -5667.57296772 entropy T*S EENTRO = 0.01656560 eigenvalues EBANDS = -578.31607262 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29115779 eV energy without entropy = -90.30772339 energy(sigma->0) = -90.29667965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6713021E-02 (-0.4452886E-02) number of electron 49.9999990 magnetization augmentation part 2.0303068 magnetization Broyden mixing: rms(total) = 0.31510E-01 rms(broyden)= 0.31494E-01 rms(prec ) = 0.54680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 2.2937 2.2937 0.9350 1.1352 1.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2889.08786461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31372492 PAW double counting = 5764.37834627 -5702.94983221 entropy T*S EENTRO = 0.01698992 eigenvalues EBANDS = -569.95315799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28444477 eV energy without entropy = -90.30143468 energy(sigma->0) = -90.29010807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3260632E-02 (-0.7171524E-03) number of electron 49.9999990 magnetization augmentation part 2.0333726 magnetization Broyden mixing: rms(total) = 0.12872E-01 rms(broyden)= 0.12869E-01 rms(prec ) = 0.32663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5512 2.6474 1.9999 1.0124 1.1901 1.2286 1.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2890.11721016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26044730 PAW double counting = 5710.70341300 -5649.24017726 entropy T*S EENTRO = 0.01733291 eigenvalues EBANDS = -568.90886013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28770540 eV energy without entropy = -90.30503831 energy(sigma->0) = -90.29348304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.2629800E-02 (-0.6206316E-03) number of electron 49.9999990 magnetization augmentation part 2.0368704 magnetization Broyden mixing: rms(total) = 0.12280E-01 rms(broyden)= 0.12271E-01 rms(prec ) = 0.23696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5173 2.6966 2.5262 0.9521 1.1200 1.1200 1.1030 1.1030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2892.69949111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33905919 PAW double counting = 5711.23192292 -5649.75889934 entropy T*S EENTRO = 0.01756222 eigenvalues EBANDS = -566.41783801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29033520 eV energy without entropy = -90.30789742 energy(sigma->0) = -90.29618927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.2630602E-02 (-0.1614099E-03) number of electron 49.9999990 magnetization augmentation part 2.0353290 magnetization Broyden mixing: rms(total) = 0.75890E-02 rms(broyden)= 0.75868E-02 rms(prec ) = 0.15278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6686 3.4691 2.5806 2.0233 0.9263 1.0767 1.0767 1.0982 1.0982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2893.83131091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33529825 PAW double counting = 5693.52855008 -5632.05261244 entropy T*S EENTRO = 0.01817542 eigenvalues EBANDS = -565.28841514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29296580 eV energy without entropy = -90.31114122 energy(sigma->0) = -90.29902428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3370289E-02 (-0.1322067E-03) number of electron 49.9999990 magnetization augmentation part 2.0342682 magnetization Broyden mixing: rms(total) = 0.56018E-02 rms(broyden)= 0.55982E-02 rms(prec ) = 0.91975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7045 4.3402 2.4531 2.4531 1.0153 1.0153 1.1285 1.1285 0.9880 0.8184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2895.39860535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36856275 PAW double counting = 5701.87796485 -5640.40171307 entropy T*S EENTRO = 0.01905306 eigenvalues EBANDS = -563.75894727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29633609 eV energy without entropy = -90.31538915 energy(sigma->0) = -90.30268711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.2004543E-02 (-0.3651983E-04) number of electron 49.9999990 magnetization augmentation part 2.0335272 magnetization Broyden mixing: rms(total) = 0.37574E-02 rms(broyden)= 0.37553E-02 rms(prec ) = 0.63654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8132 5.4382 2.7220 2.2995 1.5841 1.0775 1.0775 1.0775 1.0775 0.8889 0.8889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2895.84337398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37859803 PAW double counting = 5705.42223530 -5643.94806731 entropy T*S EENTRO = 0.01962129 eigenvalues EBANDS = -563.32470290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29834063 eV energy without entropy = -90.31796192 energy(sigma->0) = -90.30488106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1937699E-02 (-0.6476627E-04) number of electron 49.9999990 magnetization augmentation part 2.0350710 magnetization Broyden mixing: rms(total) = 0.34910E-02 rms(broyden)= 0.34859E-02 rms(prec ) = 0.53397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8274 5.8230 2.9977 2.4649 1.7484 0.9958 0.9958 1.1298 1.1298 1.0693 0.9510 0.7957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2895.76620633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36060628 PAW double counting = 5700.35489405 -5638.87710479 entropy T*S EENTRO = 0.02048296 eigenvalues EBANDS = -563.39029944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30027833 eV energy without entropy = -90.32076129 energy(sigma->0) = -90.30710599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.5655448E-03 (-0.1732851E-04) number of electron 49.9999990 magnetization augmentation part 2.0351944 magnetization Broyden mixing: rms(total) = 0.28941E-02 rms(broyden)= 0.28913E-02 rms(prec ) = 0.45306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7088 5.9064 2.9670 2.4429 1.7867 0.9730 0.9730 1.1204 1.1204 1.0194 0.9639 0.8245 0.4085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2895.82411779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36062302 PAW double counting = 5702.28765411 -5640.81000534 entropy T*S EENTRO = 0.02121376 eigenvalues EBANDS = -563.33356057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30084388 eV energy without entropy = -90.32205763 energy(sigma->0) = -90.30791513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.5081700E-04 (-0.4046824E-05) number of electron 49.9999990 magnetization augmentation part 2.0349614 magnetization Broyden mixing: rms(total) = 0.23221E-02 rms(broyden)= 0.23216E-02 rms(prec ) = 0.40099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6177 5.8794 2.9798 2.4609 1.7929 0.9915 0.9915 1.1182 1.1182 1.0257 0.9732 0.8536 0.4223 0.4223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2895.83292163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36112966 PAW double counting = 5702.76899993 -5641.29162672 entropy T*S EENTRO = 0.02135237 eigenvalues EBANDS = -563.32517724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30089469 eV energy without entropy = -90.32224707 energy(sigma->0) = -90.30801215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2898738E-04 (-0.2414450E-06) number of electron 49.9999990 magnetization augmentation part 2.0349116 magnetization Broyden mixing: rms(total) = 0.21478E-02 rms(broyden)= 0.21477E-02 rms(prec ) = 0.38856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 5.8718 2.9736 2.4617 1.8032 1.1155 1.1155 0.9922 0.9922 1.0127 0.9748 0.8602 0.5634 0.5381 0.5381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2895.83785657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36135437 PAW double counting = 5702.98425357 -5641.50697903 entropy T*S EENTRO = 0.02144240 eigenvalues EBANDS = -563.32048736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30092368 eV energy without entropy = -90.32236608 energy(sigma->0) = -90.30807115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1834062E-05 (-0.7784170E-07) number of electron 49.9999990 magnetization augmentation part 2.0349116 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.36219774 -Hartree energ DENC = -2895.83778684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36134595 PAW double counting = 5702.98217445 -5641.50490054 entropy T*S EENTRO = 0.02145228 eigenvalues EBANDS = -563.32055976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30092551 eV energy without entropy = -90.32237779 energy(sigma->0) = -90.30807627 -------------------------------------------------------------------------------------------------------- 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 -79.8140 2 -79.7685 3 -79.5740 4 -79.5018 5 -93.0833 6 -93.2334 7 -92.8571 8 -92.9283 9 -39.6033 10 -39.5830 11 -39.7893 12 -39.8122 13 -39.4664 14 -39.4467 15 -39.8412 16 -39.9039 17 -39.9538 18 -43.7464 E-fermi : -5.7609 XC(G=0): -2.6325 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2188 2.00000 2 -23.9635 2.00000 3 -23.6682 2.00000 4 -23.3405 2.00000 5 -14.1107 2.00000 6 -13.4097 2.00000 7 -12.4708 2.00000 8 -11.4699 2.00000 9 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2.00070 24 -6.0959 2.03927 25 -5.9155 1.96583 26 -0.0759 0.00000 27 0.2894 0.00000 28 0.3381 0.00000 29 0.5575 0.00000 30 0.8189 0.00000 31 0.9821 0.00000 32 1.2267 0.00000 33 1.4448 0.00000 34 1.6417 0.00000 35 1.7099 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2192 2.00000 2 -23.9640 2.00000 3 -23.6688 2.00000 4 -23.3410 2.00000 5 -14.1104 2.00000 6 -13.4103 2.00000 7 -12.4723 2.00000 8 -11.4703 2.00000 9 -10.5996 2.00000 10 -9.7345 2.00000 11 -9.6915 2.00000 12 -9.2971 2.00000 13 -8.8973 2.00000 14 -8.7637 2.00000 15 -8.4512 2.00000 16 -8.0889 2.00000 17 -7.8823 2.00000 18 -7.8171 2.00000 19 -7.2361 2.00000 20 -6.9286 2.00000 21 -6.7064 2.00000 22 -6.5881 2.00000 23 -6.3136 2.00066 24 -6.0936 2.04031 25 -5.9114 1.95369 26 -0.1231 0.00000 27 0.1465 0.00000 28 0.5488 0.00000 29 0.5844 0.00000 30 0.6312 0.00000 31 1.0652 0.00000 32 1.3423 0.00000 33 1.4223 0.00000 34 1.5477 0.00000 35 1.7998 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2193 2.00000 2 -23.9640 2.00000 3 -23.6687 2.00000 4 -23.3410 2.00000 5 -14.1109 2.00000 6 -13.4100 2.00000 7 -12.4712 2.00000 8 -11.4705 2.00000 9 -10.6035 2.00000 10 -9.7343 2.00000 11 -9.6863 2.00000 12 -9.2980 2.00000 13 -8.9006 2.00000 14 -8.7633 2.00000 15 -8.4492 2.00000 16 -8.0819 2.00000 17 -7.8854 2.00000 18 -7.8185 2.00000 19 -7.2360 2.00000 20 -6.9323 2.00000 21 -6.7036 2.00000 22 -6.5888 2.00000 23 -6.3120 2.00069 24 -6.0961 2.03919 25 -5.9141 1.96187 26 -0.1619 0.00000 27 0.1222 0.00000 28 0.5181 0.00000 29 0.6526 0.00000 30 0.7630 0.00000 31 0.9296 0.00000 32 1.3823 0.00000 33 1.5136 0.00000 34 1.6701 0.00000 35 1.6977 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2192 2.00000 2 -23.9639 2.00000 3 -23.6688 2.00000 4 -23.3410 2.00000 5 -14.1103 2.00000 6 -13.4103 2.00000 7 -12.4726 2.00000 8 -11.4693 2.00000 9 -10.6003 2.00000 10 -9.7331 2.00000 11 -9.6904 2.00000 12 -9.2971 2.00000 13 -8.9003 2.00000 14 -8.7640 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 614.19924 1014.80775 -702.64682 -49.54614 -88.38767 -418.00179 Hartree 1281.53577 1443.04408 171.35000 -43.48485 -48.26799 -281.93416 E(xc) -204.07428 -203.45606 -204.40329 0.01207 -0.09196 -0.38183 Local -2473.89446 -3014.45853 -60.18408 96.38532 129.60713 682.87180 n-local 17.29427 16.14467 16.81907 0.98821 -1.42490 -0.37583 augment 7.12964 6.70818 7.74007 -0.34015 0.54794 0.86312 Kinetic 747.41894 726.13450 761.01148 -3.97661 7.52480 17.44170 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8578213 -3.5423601 -2.7805161 0.0378517 -0.4926454 0.4830089 in kB -4.5787366 -5.6754890 -4.4548799 0.0606452 -0.7893052 0.7738660 external PRESSURE = -4.9030352 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.371E+02 0.146E+02 -.114E+02 0.451E-01 -.182E+00 -.111E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73774 2.47546 4.90951 0.304495 0.186565 -0.195180 5.65143 5.01500 5.03373 0.111447 -0.259106 -0.060828 2.76390 3.64565 6.36260 0.058396 -0.250580 -0.145422 1.80574 6.00332 5.28077 0.327506 -0.025791 -0.142487 3.27398 2.28382 5.60706 -0.507299 0.059238 0.192712 6.04393 3.44729 4.68988 -0.224037 0.243456 -0.013126 2.41095 5.22774 6.62279 -0.218416 0.007985 0.144873 5.67844 6.56049 4.45482 -0.266600 0.013100 0.235759 3.37831 1.19574 6.60367 0.077265 -0.061308 0.197734 2.27405 1.87183 4.57740 0.097273 0.141217 -0.078187 6.45710 3.36708 3.26542 0.028129 -0.080822 -0.069092 7.11368 3.01751 5.61511 0.110245 -0.050151 0.083554 1.34996 5.23099 7.68281 0.182903 0.110710 -0.241336 3.65754 5.95361 6.96239 0.054433 -0.069230 0.288340 4.87472 7.37522 5.43906 0.195937 -0.044113 -0.284100 5.02743 6.60353 3.10902 -0.012223 0.036948 -0.004233 7.06882 7.06301 4.34811 0.117250 0.086017 0.006285 2.53316 6.38787 4.74644 -0.436704 -0.044135 0.084735 ----------------------------------------------------------------------------------- total drift: -0.000135 0.022671 0.018164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3009255145 eV energy without entropy= -90.3223777941 energy(sigma->0) = -90.30807627 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.979 0.005 4.219 2 1.235 2.968 0.005 4.209 3 1.232 2.983 0.004 4.219 4 1.250 2.928 0.011 4.188 5 0.670 0.960 0.314 1.944 6 0.672 0.956 0.303 1.931 7 0.674 0.958 0.297 1.930 8 0.688 0.978 0.201 1.867 9 0.153 0.001 0.000 0.154 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.151 14 0.154 0.001 0.000 0.154 15 0.149 0.001 0.000 0.149 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.152 0.005 0.000 0.158 -------------------------------------------------- tot 9.17 15.72 1.14 26.04 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 152.107 User time (sec): 151.415 System time (sec): 0.692 Elapsed time (sec): 152.218 Maximum memory used (kb): 890532. Average memory used (kb): N/A Minor page faults: 118840 Major page faults: 0 Voluntary context switches: 2132