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 22:34:17 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 0.212 0.494- 5 1.64 6 1.65 2 0.560 0.451 0.402- 6 1.64 8 1.64 3 0.330 0.355 0.675- 7 1.64 5 1.65 4 0.367 0.586 0.539- 7 1.63 8 1.66 5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.297 0.516 0.669- 14 1.49 13 1.49 4 1.63 3 1.64 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.66 9 0.341 0.104 0.683- 5 1.48 10 0.218 0.209 0.496- 5 1.49 11 0.658 0.231 0.325- 6 1.48 12 0.702 0.308 0.555- 6 1.49 13 0.149 0.538 0.657- 7 1.49 14 0.350 0.576 0.794- 7 1.49 15 0.324 0.878 0.412- 16 0.479 0.676 0.328- 8 1.48 17 0.610 0.665 0.536- 8 1.49 18 0.307 0.852 0.483- 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) 0.471920380 0.212002070 0.494296530 0.559794090 0.451233990 0.402063490 0.329629920 0.355491530 0.674632250 0.366997950 0.585732300 0.538849960 0.336183450 0.216015290 0.586105920 0.602720760 0.298929220 0.445026990 0.296527840 0.516319890 0.668865030 0.507454520 0.599292160 0.450798600 0.341102180 0.103576130 0.682653080 0.217675120 0.208713790 0.496165800 0.658424420 0.231208820 0.325384680 0.702460580 0.308091200 0.555489250 0.149427180 0.537927730 0.656977920 0.349848950 0.576463920 0.794455840 0.323734060 0.878152340 0.412141060 0.478735480 0.676390840 0.327870680 0.610201730 0.664629940 0.536417560 0.307247560 0.852346780 0.482863360 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) 0.47192038 0.21200207 0.49429653 0.55979409 0.45123399 0.40206349 0.32962992 0.35549153 0.67463225 0.36699795 0.58573230 0.53884996 0.33618345 0.21601529 0.58610592 0.60272076 0.29892922 0.44502699 0.29652784 0.51631989 0.66886503 0.50745452 0.59929216 0.45079860 0.34110218 0.10357613 0.68265308 0.21767512 0.20871379 0.49616580 0.65842442 0.23120882 0.32538468 0.70246058 0.30809120 0.55548925 0.14942718 0.53792773 0.65697792 0.34984895 0.57646392 0.79445584 0.32373406 0.87815234 0.41214106 0.47873548 0.67639084 0.32787068 0.61020173 0.66462994 0.53641756 0.30724756 0.85234678 0.48286336 position of ions in cartesian coordinates (Angst): 4.71920380 2.12002070 4.94296530 5.59794090 4.51233990 4.02063490 3.29629920 3.55491530 6.74632250 3.66997950 5.85732300 5.38849960 3.36183450 2.16015290 5.86105920 6.02720760 2.98929220 4.45026990 2.96527840 5.16319890 6.68865030 5.07454520 5.99292160 4.50798600 3.41102180 1.03576130 6.82653080 2.17675120 2.08713790 4.96165800 6.58424420 2.31208820 3.25384680 7.02460580 3.08091200 5.55489250 1.49427180 5.37927730 6.56977920 3.49848950 5.76463920 7.94455840 3.23734060 8.78152340 4.12141060 4.78735480 6.76390840 3.27870680 6.10201730 6.64629940 5.36417560 3.07247560 8.52346780 4.82863360 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4058 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3743028E+03 (-0.1427722E+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 = 1076.34673374 -Hartree energ DENC = -2868.45467746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05760818 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01546900 eigenvalues EBANDS = -266.38712800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.30282344 eV energy without entropy = 374.28735445 energy(sigma->0) = 374.29766711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3717533E+03 (-0.3593545E+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 = 1076.34673374 -Hartree energ DENC = -2868.45467746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05760818 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00491749 eigenvalues EBANDS = -638.12987833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.54952161 eV energy without entropy = 2.54460412 energy(sigma->0) = 2.54788245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9916969E+02 (-0.9883490E+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 = 1076.34673374 -Hartree energ DENC = -2868.45467746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05760818 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01465895 eigenvalues EBANDS = -737.30930929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.62016789 eV energy without entropy = -96.63482684 energy(sigma->0) = -96.62505420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4545042E+01 (-0.4535777E+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 = 1076.34673374 -Hartree energ DENC = -2868.45467746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05760818 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01915109 eigenvalues EBANDS = -741.85884349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.16520994 eV energy without entropy = -101.18436104 energy(sigma->0) = -101.17159364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9032442E-01 (-0.9028517E-01) number of electron 49.9999991 magnetization augmentation part 2.6958845 magnetization Broyden mixing: rms(total) = 0.22627E+01 rms(broyden)= 0.22618E+01 rms(prec ) = 0.27653E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -2868.45467746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05760818 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01882763 eigenvalues EBANDS = -741.94884444 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25553436 eV energy without entropy = -101.27436199 energy(sigma->0) = -101.26181024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8618238E+01 (-0.3083608E+01) number of electron 49.9999991 magnetization augmentation part 2.1275329 magnetization Broyden mixing: rms(total) = 0.11872E+01 rms(broyden)= 0.11868E+01 rms(prec ) = 0.13189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1875 1.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -2970.21121873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.86962908 PAW double counting = 3151.09341445 -3089.47871868 entropy T*S EENTRO = 0.01780592 eigenvalues EBANDS = -636.91009288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.63729590 eV energy without entropy = -92.65510183 energy(sigma->0) = -92.64323121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8544000E+00 (-0.1702617E+00) number of electron 49.9999991 magnetization augmentation part 2.0412947 magnetization Broyden mixing: rms(total) = 0.47951E+00 rms(broyden)= 0.47944E+00 rms(prec ) = 0.58343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.1161 1.4353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -2996.46594793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.03009510 PAW double counting = 4858.62525768 -4797.13233108 entropy T*S EENTRO = 0.01601846 eigenvalues EBANDS = -611.83787306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78289589 eV energy without entropy = -91.79891436 energy(sigma->0) = -91.78823538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3747705E+00 (-0.5481703E-01) number of electron 49.9999991 magnetization augmentation part 2.0612037 magnetization Broyden mixing: rms(total) = 0.16278E+00 rms(broyden)= 0.16277E+00 rms(prec ) = 0.22229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 2.1929 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3012.03112301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.32292469 PAW double counting = 5625.51886629 -5564.03438910 entropy T*S EENTRO = 0.01488699 eigenvalues EBANDS = -597.18117623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.40812544 eV energy without entropy = -91.42301243 energy(sigma->0) = -91.41308777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8275265E-01 (-0.1285024E-01) number of electron 49.9999991 magnetization augmentation part 2.0627327 magnetization Broyden mixing: rms(total) = 0.42175E-01 rms(broyden)= 0.42154E-01 rms(prec ) = 0.85681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5776 2.4476 1.0943 1.0943 1.6743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3027.91268521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32821659 PAW double counting = 5924.69345271 -5863.26352240 entropy T*S EENTRO = 0.01490712 eigenvalues EBANDS = -582.16762652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32537278 eV energy without entropy = -91.34027990 energy(sigma->0) = -91.33034182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.9041551E-02 (-0.4386634E-02) number of electron 49.9999991 magnetization augmentation part 2.0525420 magnetization Broyden mixing: rms(total) = 0.29883E-01 rms(broyden)= 0.29871E-01 rms(prec ) = 0.53123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6630 2.5148 2.5148 0.9588 1.1634 1.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3037.80168171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71602569 PAW double counting = 5939.84384379 -5878.42750310 entropy T*S EENTRO = 0.01524288 eigenvalues EBANDS = -572.64414372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31633123 eV energy without entropy = -91.33157412 energy(sigma->0) = -91.32141219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4904407E-02 (-0.1341709E-02) number of electron 49.9999991 magnetization augmentation part 2.0602193 magnetization Broyden mixing: rms(total) = 0.15996E-01 rms(broyden)= 0.15987E-01 rms(prec ) = 0.30627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6610 2.7850 1.9683 1.9683 0.9479 1.1482 1.1482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3039.14327852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61584300 PAW double counting = 5851.58711833 -5790.12191474 entropy T*S EENTRO = 0.01519653 eigenvalues EBANDS = -571.25608517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32123564 eV energy without entropy = -91.33643217 energy(sigma->0) = -91.32630115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2774493E-02 (-0.2775260E-03) number of electron 49.9999991 magnetization augmentation part 2.0597966 magnetization Broyden mixing: rms(total) = 0.10629E-01 rms(broyden)= 0.10629E-01 rms(prec ) = 0.19047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7897 3.6621 2.5346 2.0695 1.1463 1.1463 0.9723 0.9968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3042.10603692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72166281 PAW double counting = 5875.78718040 -5814.32169271 entropy T*S EENTRO = 0.01513700 eigenvalues EBANDS = -568.40214564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32401013 eV energy without entropy = -91.33914713 energy(sigma->0) = -91.32905580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3750295E-02 (-0.1684563E-03) number of electron 49.9999991 magnetization augmentation part 2.0572288 magnetization Broyden mixing: rms(total) = 0.47122E-02 rms(broyden)= 0.47083E-02 rms(prec ) = 0.91214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7938 3.9163 2.3588 2.3588 0.9541 1.2246 1.2246 1.1565 1.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3043.82186106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74306673 PAW double counting = 5876.64441262 -5815.17946760 entropy T*S EENTRO = 0.01515073 eigenvalues EBANDS = -566.71094678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32776043 eV energy without entropy = -91.34291116 energy(sigma->0) = -91.33281067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3478206E-02 (-0.7366368E-04) number of electron 49.9999991 magnetization augmentation part 2.0575813 magnetization Broyden mixing: rms(total) = 0.31945E-02 rms(broyden)= 0.31922E-02 rms(prec ) = 0.55492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9018 5.3941 2.5930 2.4195 1.5629 0.9045 1.0454 1.0454 1.0757 1.0757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3044.30026010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74324567 PAW double counting = 5880.43070785 -5818.96595020 entropy T*S EENTRO = 0.01519619 eigenvalues EBANDS = -566.23606298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33123863 eV energy without entropy = -91.34643482 energy(sigma->0) = -91.33630403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1218574E-02 (-0.1579790E-04) number of electron 49.9999991 magnetization augmentation part 2.0569833 magnetization Broyden mixing: rms(total) = 0.31406E-02 rms(broyden)= 0.31400E-02 rms(prec ) = 0.46058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8753 5.8148 2.7014 2.2577 1.7653 1.1132 1.1132 0.9153 0.9153 1.0782 1.0782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3044.53891845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74796352 PAW double counting = 5882.59209503 -5821.12942532 entropy T*S EENTRO = 0.01517340 eigenvalues EBANDS = -566.00123032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33245721 eV energy without entropy = -91.34763061 energy(sigma->0) = -91.33751501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1024093E-02 (-0.2189953E-04) number of electron 49.9999991 magnetization augmentation part 2.0573755 magnetization Broyden mixing: rms(total) = 0.15814E-02 rms(broyden)= 0.15794E-02 rms(prec ) = 0.26020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9900 6.8372 3.1517 2.5426 1.9203 1.1571 1.1571 1.1784 0.9371 1.0083 0.9999 0.9999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3044.45875013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73923594 PAW double counting = 5878.23666785 -5816.77242421 entropy T*S EENTRO = 0.01513498 eigenvalues EBANDS = -566.07523065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33348130 eV energy without entropy = -91.34861628 energy(sigma->0) = -91.33852629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.6885263E-03 (-0.7693780E-05) number of electron 49.9999991 magnetization augmentation part 2.0576750 magnetization Broyden mixing: rms(total) = 0.13033E-02 rms(broyden)= 0.13030E-02 rms(prec ) = 0.17534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9411 6.9393 3.2236 2.4721 2.1566 1.3477 1.1216 1.1216 0.9280 1.0019 1.0019 0.9896 0.9896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3044.42643532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73606853 PAW double counting = 5878.33051141 -5816.86612596 entropy T*S EENTRO = 0.01513988 eigenvalues EBANDS = -566.10521331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33416983 eV energy without entropy = -91.34930971 energy(sigma->0) = -91.33921645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2287890E-03 (-0.3973705E-05) number of electron 49.9999991 magnetization augmentation part 2.0578555 magnetization Broyden mixing: rms(total) = 0.11187E-02 rms(broyden)= 0.11181E-02 rms(prec ) = 0.14342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0272 7.2637 4.0254 2.4796 2.4796 1.8003 1.1460 1.1460 0.9392 0.9392 1.0819 1.0819 0.9852 0.9852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3044.37036839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73255979 PAW double counting = 5876.98663960 -5815.52158202 entropy T*S EENTRO = 0.01514717 eigenvalues EBANDS = -566.15867971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33439862 eV energy without entropy = -91.34954579 energy(sigma->0) = -91.33944767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 471 total energy-change (2. order) :-0.1495624E-03 (-0.2082548E-05) number of electron 49.9999991 magnetization augmentation part 2.0575964 magnetization Broyden mixing: rms(total) = 0.36498E-03 rms(broyden)= 0.36457E-03 rms(prec ) = 0.49803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0191 7.6224 4.2981 2.6906 2.4271 1.8784 0.9997 0.9997 1.1542 1.1542 0.9558 0.9949 0.9949 1.0490 1.0490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3044.39005292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73446651 PAW double counting = 5878.22389633 -5816.75938567 entropy T*S EENTRO = 0.01514875 eigenvalues EBANDS = -566.14050611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33454818 eV energy without entropy = -91.34969692 energy(sigma->0) = -91.33959776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3523214E-04 (-0.5945221E-06) number of electron 49.9999991 magnetization augmentation part 2.0574750 magnetization Broyden mixing: rms(total) = 0.18783E-03 rms(broyden)= 0.18754E-03 rms(prec ) = 0.26525E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0288 7.7006 4.6225 2.6650 2.6650 1.8981 1.4956 1.0111 1.0111 1.1435 1.1435 1.0990 1.0990 0.9498 0.9638 0.9638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3044.39618285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73506503 PAW double counting = 5878.54608722 -5817.08163756 entropy T*S EENTRO = 0.01514609 eigenvalues EBANDS = -566.13494628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33458341 eV energy without entropy = -91.34972950 energy(sigma->0) = -91.33963211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.2317191E-04 (-0.3378844E-06) number of electron 49.9999991 magnetization augmentation part 2.0574684 magnetization Broyden mixing: rms(total) = 0.15232E-03 rms(broyden)= 0.15221E-03 rms(prec ) = 0.19666E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0493 7.9039 4.9452 3.0083 2.6695 2.1362 1.8646 1.0078 1.0078 1.1350 1.1350 1.0824 1.0824 0.9410 0.9410 0.9644 0.9644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3044.39040968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73481214 PAW double counting = 5878.25796500 -5816.79345837 entropy T*S EENTRO = 0.01514419 eigenvalues EBANDS = -566.14054479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33460658 eV energy without entropy = -91.34975077 energy(sigma->0) = -91.33965464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.5803778E-05 (-0.1112791E-06) number of electron 49.9999991 magnetization augmentation part 2.0574684 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34673374 -Hartree energ DENC = -3044.39138068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73484540 PAW double counting = 5878.14229641 -5816.67776157 entropy T*S EENTRO = 0.01514431 eigenvalues EBANDS = -566.13964118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33461239 eV energy without entropy = -91.34975670 energy(sigma->0) = -91.33966049 -------------------------------------------------------------------------------------------------------- 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 -79.7055 2 -79.7457 3 -79.6864 4 -79.7073 5 -93.1424 6 -93.1422 7 -93.0941 8 -93.2105 9 -39.6922 10 -39.6859 11 -39.6900 12 -39.6434 13 -39.6183 14 -39.6078 15 -40.2776 16 -39.7598 17 -39.7500 18 -40.2876 E-fermi : -5.7308 XC(G=0): -2.5977 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3135 2.00000 2 -23.7937 2.00000 3 -23.7807 2.00000 4 -23.2360 2.00000 5 -14.2668 2.00000 6 -13.0521 2.00000 7 -13.0127 2.00000 8 -11.0367 2.00000 9 -10.3025 2.00000 10 -9.6704 2.00000 11 -9.4019 2.00000 12 -9.1973 2.00000 13 -9.1036 2.00000 14 -8.9551 2.00000 15 -8.7731 2.00000 16 -8.4835 2.00000 17 -8.1275 2.00000 18 -7.6998 2.00000 19 -7.6000 2.00000 20 -7.1385 2.00000 21 -6.9724 2.00000 22 -6.8310 2.00000 23 -6.2531 2.00138 24 -6.1614 2.00945 25 -5.8918 1.98281 26 0.1869 0.00000 27 0.4012 0.00000 28 0.4955 0.00000 29 0.5874 0.00000 30 0.7589 0.00000 31 1.2949 0.00000 32 1.4031 0.00000 33 1.4812 0.00000 34 1.5282 0.00000 35 1.7650 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3139 2.00000 2 -23.7941 2.00000 3 -23.7813 2.00000 4 -23.2365 2.00000 5 -14.2670 2.00000 6 -13.0524 2.00000 7 -13.0131 2.00000 8 -11.0373 2.00000 9 -10.3009 2.00000 10 -9.6724 2.00000 11 -9.4017 2.00000 12 -9.1984 2.00000 13 -9.1044 2.00000 14 -8.9556 2.00000 15 -8.7730 2.00000 16 -8.4841 2.00000 17 -8.1280 2.00000 18 -7.7006 2.00000 19 -7.6011 2.00000 20 -7.1398 2.00000 21 -6.9733 2.00000 22 -6.8320 2.00000 23 -6.2516 2.00144 24 -6.1592 2.00983 25 -5.8997 2.00115 26 0.3172 0.00000 27 0.3365 0.00000 28 0.5868 0.00000 29 0.6750 0.00000 30 0.7346 0.00000 31 0.9281 0.00000 32 1.4142 0.00000 33 1.4481 0.00000 34 1.6665 0.00000 35 1.7290 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.357E+02 0.189E+03 0.594E+02 0.371E+02 -.207E+03 -.681E+02 -.120E+01 0.176E+02 0.861E+01 0.122E-03 -.273E-04 0.148E-03 -.117E+03 -.411E+02 0.166E+03 0.119E+03 0.422E+02 -.185E+03 -.174E+01 -.942E+00 0.185E+02 0.198E-03 0.163E-03 -.415E-03 0.700E+02 0.541E+02 -.189E+03 -.647E+02 -.589E+02 0.208E+03 -.527E+01 0.468E+01 -.184E+02 -.275E-04 -.104E-03 0.708E-03 0.947E+02 -.158E+03 0.237E+02 -.107E+03 0.169E+03 -.333E+02 0.129E+02 -.111E+02 0.913E+01 0.145E-05 0.309E-03 0.452E-04 0.114E+03 0.139E+03 -.268E+02 -.117E+03 -.142E+03 0.270E+02 0.227E+01 0.249E+01 0.691E-01 -.458E-03 0.427E-03 0.724E-03 -.168E+03 0.776E+02 0.404E+02 0.171E+03 -.784E+02 -.404E+02 -.347E+01 0.751E+00 0.134E-01 0.339E-03 0.543E-03 -.232E-03 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--------------------------------------------------- free energy TOTEN = -91.3346123861 eV energy without entropy= -91.3497566973 energy(sigma->0) = -91.33966049 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.974 0.005 4.215 2 1.236 2.975 0.005 4.216 3 1.237 2.969 0.005 4.211 4 1.236 2.970 0.005 4.211 5 0.673 0.955 0.304 1.932 6 0.672 0.957 0.307 1.936 7 0.673 0.961 0.311 1.944 8 0.672 0.949 0.297 1.918 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.153 0.001 0.000 0.155 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.153 0.001 0.000 0.154 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 157.685 User time (sec): 156.861 System time (sec): 0.824 Elapsed time (sec): 157.830 Maximum memory used (kb): 885332. Average memory used (kb): N/A Minor page faults: 175868 Major page faults: 0 Voluntary context switches: 2139