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 2024.09.29 21:20:57 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 0.472 0.215 0.495- 6 1.64 5 1.65 2 0.560 0.451 0.400- 8 1.64 6 1.65 3 0.328 0.356 0.675- 5 1.64 7 1.65 4 0.367 0.587 0.539- 7 1.65 8 1.68 5 0.336 0.218 0.588- 9 1.49 10 1.50 3 1.64 1 1.65 6 0.604 0.299 0.444- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.295 0.517 0.670- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.507 0.599 0.447- 16 1.47 17 1.48 2 1.64 4 1.68 9 0.343 0.105 0.685- 5 1.49 10 0.218 0.207 0.497- 5 1.50 11 0.659 0.227 0.326- 6 1.49 12 0.703 0.306 0.555- 6 1.49 13 0.146 0.532 0.663- 7 1.49 14 0.346 0.572 0.799- 7 1.49 15 0.322 0.885 0.411- 16 0.492 0.674 0.322- 8 1.47 17 0.608 0.665 0.533- 8 1.48 18 0.305 0.856 0.482- 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) 0.472075530 0.215258300 0.495091540 0.559972050 0.451266300 0.399919080 0.327556630 0.356133250 0.674933270 0.366889060 0.587146210 0.538813070 0.335951690 0.217557150 0.588180600 0.603651640 0.298832800 0.444147290 0.294569900 0.517291980 0.669859470 0.507414570 0.599216910 0.446725280 0.342804070 0.104947960 0.685211270 0.217755190 0.206876500 0.497208960 0.658523070 0.226856930 0.326054760 0.703365250 0.306335280 0.555078130 0.146096360 0.532447880 0.662688080 0.345766550 0.572091830 0.799120410 0.322492200 0.884797640 0.411393900 0.491547110 0.674263810 0.321726550 0.608227470 0.664908130 0.532903080 0.305427800 0.856289070 0.482003270 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) 0.47207553 0.21525830 0.49509154 0.55997205 0.45126630 0.39991908 0.32755663 0.35613325 0.67493327 0.36688906 0.58714621 0.53881307 0.33595169 0.21755715 0.58818060 0.60365164 0.29883280 0.44414729 0.29456990 0.51729198 0.66985947 0.50741457 0.59921691 0.44672528 0.34280407 0.10494796 0.68521127 0.21775519 0.20687650 0.49720896 0.65852307 0.22685693 0.32605476 0.70336525 0.30633528 0.55507813 0.14609636 0.53244788 0.66268808 0.34576655 0.57209183 0.79912041 0.32249220 0.88479764 0.41139390 0.49154711 0.67426381 0.32172655 0.60822747 0.66490813 0.53290308 0.30542780 0.85628907 0.48200327 position of ions in cartesian coordinates (Angst): 4.72075530 2.15258300 4.95091540 5.59972050 4.51266300 3.99919080 3.27556630 3.56133250 6.74933270 3.66889060 5.87146210 5.38813070 3.35951690 2.17557150 5.88180600 6.03651640 2.98832800 4.44147290 2.94569900 5.17291980 6.69859470 5.07414570 5.99216910 4.46725280 3.42804070 1.04947960 6.85211270 2.17755190 2.06876500 4.97208960 6.58523070 2.26856930 3.26054760 7.03365250 3.06335280 5.55078130 1.46096360 5.32447880 6.62688080 3.45766550 5.72091830 7.99120410 3.22492200 8.84797640 4.11393900 4.91547110 6.74263810 3.21726550 6.08227470 6.64908130 5.32903080 3.05427800 8.56289070 4.82003270 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4061 (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) : 0.3727798E+03 (-0.1427081E+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 = 1061.65357109 -Hartree energ DENC = -2855.42025513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95565284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01746253 eigenvalues EBANDS = -266.15140773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.77984160 eV energy without entropy = 372.76237907 energy(sigma->0) = 372.77402076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 885 total energy-change (2. order) :-0.3708710E+03 (-0.3583261E+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 = 1061.65357109 -Hartree energ DENC = -2855.42025513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95565284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00404910 eigenvalues EBANDS = -637.00896404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.90887186 eV energy without entropy = 1.90482276 energy(sigma->0) = 1.90752216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9850741E+02 (-0.9818027E+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 = 1061.65357109 -Hartree energ DENC = -2855.42025513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95565284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01482706 eigenvalues EBANDS = -735.52715378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.59853993 eV energy without entropy = -96.61336698 energy(sigma->0) = -96.60348228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4465476E+01 (-0.4455168E+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 = 1061.65357109 -Hartree energ DENC = -2855.42025513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95565284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01912270 eigenvalues EBANDS = -739.99692545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.06401595 eV energy without entropy = -101.08313865 energy(sigma->0) = -101.07039018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8875388E-01 (-0.8870833E-01) number of electron 49.9999974 magnetization augmentation part 2.6956452 magnetization Broyden mixing: rms(total) = 0.22524E+01 rms(broyden)= 0.22515E+01 rms(prec ) = 0.27563E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -2855.42025513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95565284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01878556 eigenvalues EBANDS = -740.08534219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15276983 eV energy without entropy = -101.17155539 energy(sigma->0) = -101.15903168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8598357E+01 (-0.3087326E+01) number of electron 49.9999974 magnetization augmentation part 2.1264871 magnetization Broyden mixing: rms(total) = 0.11810E+01 rms(broyden)= 0.11806E+01 rms(prec ) = 0.13128E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 1.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -2957.01727180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.75930473 PAW double counting = 3135.48304621 -3073.86089571 entropy T*S EENTRO = 0.01847417 eigenvalues EBANDS = -635.22579282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.55441293 eV energy without entropy = -92.57288710 energy(sigma->0) = -92.56057099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8478007E+00 (-0.1682373E+00) number of electron 49.9999973 magnetization augmentation part 2.0408898 magnetization Broyden mixing: rms(total) = 0.47811E+00 rms(broyden)= 0.47805E+00 rms(prec ) = 0.58237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 1.1149 1.4289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -2982.80559864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.89215741 PAW double counting = 4812.92370744 -4751.41921036 entropy T*S EENTRO = 0.01608802 eigenvalues EBANDS = -610.60247836 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70661220 eV energy without entropy = -91.72270022 energy(sigma->0) = -91.71197488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3729805E+00 (-0.5507951E-01) number of electron 49.9999975 magnetization augmentation part 2.0605914 magnetization Broyden mixing: rms(total) = 0.16366E+00 rms(broyden)= 0.16364E+00 rms(prec ) = 0.22321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.1861 1.1106 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -2998.36085906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.18447486 PAW double counting = 5564.46902041 -5502.97213665 entropy T*S EENTRO = 0.01463817 eigenvalues EBANDS = -595.95749170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33363169 eV energy without entropy = -91.34826986 energy(sigma->0) = -91.33851108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8322915E-01 (-0.1290207E-01) number of electron 49.9999975 magnetization augmentation part 2.0615817 magnetization Broyden mixing: rms(total) = 0.42462E-01 rms(broyden)= 0.42441E-01 rms(prec ) = 0.85819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5511 2.4150 1.0891 1.0891 1.6112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -3014.26060548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18973599 PAW double counting = 5853.76983846 -5792.32890089 entropy T*S EENTRO = 0.01465050 eigenvalues EBANDS = -580.92384340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25040253 eV energy without entropy = -91.26505304 energy(sigma->0) = -91.25528604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.9152633E-02 (-0.3784346E-02) number of electron 49.9999975 magnetization augmentation part 2.0525075 magnetization Broyden mixing: rms(total) = 0.28372E-01 rms(broyden)= 0.28361E-01 rms(prec ) = 0.52887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6527 2.4957 2.4957 0.9580 1.1571 1.1571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -3023.49145621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55306874 PAW double counting = 5867.96365562 -5806.53407069 entropy T*S EENTRO = 0.01501763 eigenvalues EBANDS = -572.03618729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24124990 eV energy without entropy = -91.25626754 energy(sigma->0) = -91.24625578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4619876E-02 (-0.1099744E-02) number of electron 49.9999975 magnetization augmentation part 2.0590156 magnetization Broyden mixing: rms(total) = 0.14859E-01 rms(broyden)= 0.14851E-01 rms(prec ) = 0.30198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6118 2.6914 2.1177 1.5976 0.9588 1.1525 1.1525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -3025.50554112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48843182 PAW double counting = 5786.84897414 -5725.37478774 entropy T*S EENTRO = 0.01496132 eigenvalues EBANDS = -570.00663049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24586978 eV energy without entropy = -91.26083110 energy(sigma->0) = -91.25085688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2782348E-02 (-0.2247031E-03) number of electron 49.9999975 magnetization augmentation part 2.0578957 magnetization Broyden mixing: rms(total) = 0.88123E-02 rms(broyden)= 0.88116E-02 rms(prec ) = 0.18738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7541 3.5025 2.4659 2.0595 1.1429 1.1429 0.9445 1.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -3028.19981743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58597583 PAW double counting = 5808.81706384 -5747.34360182 entropy T*S EENTRO = 0.01494733 eigenvalues EBANDS = -567.41194216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24865213 eV energy without entropy = -91.26359945 energy(sigma->0) = -91.25363457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.3824224E-02 (-0.1519411E-03) number of electron 49.9999975 magnetization augmentation part 2.0568043 magnetization Broyden mixing: rms(total) = 0.54045E-02 rms(broyden)= 0.54020E-02 rms(prec ) = 0.10144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7322 3.6435 2.3967 2.2122 0.9357 1.1478 1.1478 1.1868 1.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -3029.95907264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60148936 PAW double counting = 5805.33122207 -5743.85316209 entropy T*S EENTRO = 0.01496405 eigenvalues EBANDS = -565.67663940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25247635 eV energy without entropy = -91.26744040 energy(sigma->0) = -91.25746437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.3054960E-02 (-0.8280224E-04) number of electron 49.9999975 magnetization augmentation part 2.0574355 magnetization Broyden mixing: rms(total) = 0.43259E-02 rms(broyden)= 0.43241E-02 rms(prec ) = 0.70669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8369 5.0735 2.6396 2.2279 1.2807 0.9474 1.0836 1.0836 1.0981 1.0981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -3030.39494508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59951532 PAW double counting = 5806.18617728 -5744.70836695 entropy T*S EENTRO = 0.01496270 eigenvalues EBANDS = -565.24159687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25553131 eV energy without entropy = -91.27049401 energy(sigma->0) = -91.26051888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1586080E-02 (-0.3246383E-04) number of electron 49.9999975 magnetization augmentation part 2.0565194 magnetization Broyden mixing: rms(total) = 0.33128E-02 rms(broyden)= 0.33118E-02 rms(prec ) = 0.49719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8355 5.6708 2.6866 2.3357 1.6976 1.1011 1.1011 0.9521 0.9521 0.9290 0.9290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -3030.73273367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60608335 PAW double counting = 5810.64599478 -5749.17096559 entropy T*S EENTRO = 0.01497683 eigenvalues EBANDS = -564.90919537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25711739 eV energy without entropy = -91.27209422 energy(sigma->0) = -91.26210966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 797 total energy-change (2. order) :-0.1014092E-02 (-0.2054809E-04) number of electron 49.9999975 magnetization augmentation part 2.0561181 magnetization Broyden mixing: rms(total) = 0.21331E-02 rms(broyden)= 0.21317E-02 rms(prec ) = 0.32798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9601 6.7555 3.0023 2.5193 1.8786 1.1806 1.1806 1.0968 1.0968 0.9268 0.9616 0.9616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -3030.81872946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60576203 PAW double counting = 5810.21591810 -5748.74117881 entropy T*S EENTRO = 0.01497833 eigenvalues EBANDS = -564.82360395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25813148 eV energy without entropy = -91.27310981 energy(sigma->0) = -91.26312426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9546175E-03 (-0.1888738E-04) number of electron 49.9999975 magnetization augmentation part 2.0569614 magnetization Broyden mixing: rms(total) = 0.15886E-02 rms(broyden)= 0.15876E-02 rms(prec ) = 0.21063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9289 6.9625 3.2437 2.4519 2.1640 1.3778 1.1353 1.1353 0.9764 0.9764 0.8781 0.9227 0.9227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -3030.66866161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59591917 PAW double counting = 5807.80986768 -5746.33314880 entropy T*S EENTRO = 0.01495804 eigenvalues EBANDS = -564.96674287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25908610 eV energy without entropy = -91.27404414 energy(sigma->0) = -91.26407211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2303874E-03 (-0.1954228E-05) number of electron 49.9999975 magnetization augmentation part 2.0569516 magnetization Broyden mixing: rms(total) = 0.10457E-02 rms(broyden)= 0.10456E-02 rms(prec ) = 0.13534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0745 7.5409 4.1160 2.7910 2.4266 1.6800 0.9740 0.9740 1.1956 1.1956 1.1074 1.1074 0.9519 0.9079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -3030.66649754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59495499 PAW double counting = 5806.56813928 -5745.09150944 entropy T*S EENTRO = 0.01496451 eigenvalues EBANDS = -564.96809057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25931649 eV energy without entropy = -91.27428099 energy(sigma->0) = -91.26430466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.1938712E-03 (-0.5575204E-05) number of electron 49.9999975 magnetization augmentation part 2.0565837 magnetization Broyden mixing: rms(total) = 0.72549E-03 rms(broyden)= 0.72450E-03 rms(prec ) = 0.94209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9738 7.5220 4.2933 2.7005 2.4005 1.8287 0.9926 0.9926 1.1351 1.1351 1.0642 1.0642 0.9626 0.9019 0.6394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -3030.68231430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59640427 PAW double counting = 5807.71640361 -5746.24021650 entropy T*S EENTRO = 0.01497191 eigenvalues EBANDS = -564.95348164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25951036 eV energy without entropy = -91.27448227 energy(sigma->0) = -91.26450099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.6932915E-05 (-0.4188146E-06) number of electron 49.9999975 magnetization augmentation part 2.0565837 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1061.65357109 -Hartree energ DENC = -3030.67096666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59604370 PAW double counting = 5807.69249027 -5746.21610445 entropy T*S EENTRO = 0.01496776 eigenvalues EBANDS = -564.96467019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25951729 eV energy without entropy = -91.27448505 energy(sigma->0) = -91.26450654 -------------------------------------------------------------------------------------------------------- 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 -79.6249 2 -79.7449 3 -79.6916 4 -79.7005 5 -93.1090 6 -93.1362 7 -93.1812 8 -93.2367 9 -39.6396 10 -39.6162 11 -39.6883 12 -39.6238 13 -39.6667 14 -39.6353 15 -40.2418 16 -39.9055 17 -39.6732 18 -40.2530 E-fermi : -5.7095 XC(G=0): -2.5963 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2687 2.00000 2 -23.8048 2.00000 3 -23.6766 2.00000 4 -23.1898 2.00000 5 -14.2575 2.00000 6 -13.0708 2.00000 7 -12.9706 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0.5000 band No. band energies occupation 1 -24.2691 2.00000 2 -23.8053 2.00000 3 -23.6770 2.00000 4 -23.1903 2.00000 5 -14.2577 2.00000 6 -13.0710 2.00000 7 -12.9710 2.00000 8 -11.0145 2.00000 9 -10.3060 2.00000 10 -9.6243 2.00000 11 -9.3516 2.00000 12 -9.1741 2.00000 13 -9.1214 2.00000 14 -8.9570 2.00000 15 -8.7217 2.00000 16 -8.4906 2.00000 17 -8.1422 2.00000 18 -7.6468 2.00000 19 -7.5640 2.00000 20 -7.1402 2.00000 21 -6.9402 2.00000 22 -6.8085 2.00000 23 -6.2142 2.00209 24 -6.1512 2.00770 25 -5.8724 1.98742 26 0.2774 0.00000 27 0.4328 0.00000 28 0.4901 0.00000 29 0.5682 0.00000 30 0.7635 0.00000 31 0.8245 0.00000 32 1.3274 0.00000 33 1.6296 0.00000 34 1.6880 0.00000 35 1.7365 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2690 2.00000 2 -23.8052 2.00000 3 -23.6771 2.00000 4 -23.1902 2.00000 5 -14.2571 2.00000 6 -13.0713 2.00000 7 -12.9727 2.00000 8 -11.0131 2.00000 9 -10.2849 2.00000 10 -9.6069 2.00000 11 -9.4156 2.00000 12 -9.2362 2.00000 13 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 68.45512 1242.72381 -249.52749 -81.30749 -64.57158 -731.10747 Hartree 783.82952 1689.72134 557.10724 -58.00434 -43.18627 -474.20018 E(xc) -204.33498 -203.79318 -204.45433 -0.05776 -0.11427 -0.65714 Local -1433.15541 -3491.95010 -893.12506 137.62040 104.02861 1181.31604 n-local 14.30189 14.47335 15.53608 0.17073 0.41629 0.50615 augment 7.69214 6.99466 7.83290 0.06222 0.04374 0.80180 Kinetic 751.09073 732.19899 754.06296 1.02472 3.84036 25.10250 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.5879415 -2.0980869 -5.0346527 -0.4915213 0.4568882 1.7616912 in kB -7.3506958 -3.3615073 -8.0664064 -0.7875043 0.7320160 2.8225417 external PRESSURE = -6.2595365 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.109E+01 0.796E+01 0.124E+02 -.613E-03 -.314E-02 -.215E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72076 2.15258 4.95092 -0.174846 -0.081898 0.112538 5.59972 4.51266 3.99919 0.075256 -0.193513 0.000035 3.27557 3.56133 6.74933 0.027933 0.097995 0.048591 3.66889 5.87146 5.38813 0.476567 0.039349 -0.429934 3.35952 2.17557 5.88181 0.113585 -0.205935 -0.187499 6.03652 2.98833 4.44147 -0.031282 -0.052362 0.048290 2.94570 5.17292 6.69859 0.033088 -0.080712 0.045163 5.07415 5.99217 4.46725 -0.467409 -0.244096 0.816612 3.42804 1.04948 6.85211 -0.007087 0.019717 -0.055579 2.17755 2.06876 4.97209 0.069583 -0.004805 0.065341 6.58523 2.26857 3.26055 -0.026195 0.114494 0.011024 7.03365 3.06335 5.55078 -0.015254 0.028670 -0.040437 1.46096 5.32448 6.62688 0.138930 0.148132 -0.180579 3.45767 5.72092 7.99120 0.052040 0.101071 -0.200289 3.22492 8.84798 4.11394 -0.204316 -0.280832 0.814314 4.91547 6.74264 3.21727 -0.397534 0.202739 -0.163006 6.08227 6.64908 5.32903 0.150013 0.044687 0.121190 3.05428 8.56289 4.82003 0.186928 0.347296 -0.825775 ----------------------------------------------------------------------------------- total drift: -0.004669 -0.025054 0.012158 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2595172903 eV energy without entropy= -91.2744850514 energy(sigma->0) = -91.26450654 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.214 2 1.236 2.975 0.005 4.216 3 1.237 2.975 0.005 4.217 4 1.234 2.956 0.004 4.194 5 0.672 0.954 0.306 1.932 6 0.671 0.955 0.306 1.932 7 0.671 0.947 0.301 1.919 8 0.672 0.947 0.294 1.912 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.151 0.001 0.000 0.152 14 0.151 0.001 0.000 0.152 15 0.152 0.001 0.000 0.153 16 0.154 0.001 0.000 0.155 17 0.153 0.001 0.000 0.154 18 0.151 0.001 0.000 0.152 -------------------------------------------------- tot 9.15 15.69 1.23 26.06 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 151.410 User time (sec): 150.522 System time (sec): 0.888 Elapsed time (sec): 151.573 Maximum memory used (kb): 883372. Average memory used (kb): N/A Minor page faults: 146623 Major page faults: 0 Voluntary context switches: 2090