vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 06:48:41 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 0.465 0.257 0.489- 6 1.63 5 1.64 2 0.550 0.503 0.421- 6 1.63 8 1.64 3 0.291 0.349 0.676- 7 1.64 5 1.64 4 0.265 0.584 0.560- 18 0.97 7 1.65 5 0.326 0.230 0.570- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.594 0.348 0.445- 11 1.48 12 1.48 2 1.63 1 1.63 7 0.249 0.505 0.704- 14 1.49 13 1.50 3 1.64 4 1.65 8 0.570 0.664 0.400- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.342 0.104 0.648- 5 1.49 10 0.216 0.216 0.469- 5 1.49 11 0.647 0.290 0.320- 6 1.48 12 0.697 0.344 0.552- 6 1.48 13 0.107 0.515 0.750- 7 1.50 14 0.344 0.558 0.805- 7 1.49 15 0.442 0.734 0.427- 8 1.49 16 0.612 0.691 0.259- 8 1.49 17 0.678 0.714 0.491- 8 1.50 18 0.215 0.666 0.544- 4 0.97 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) 0.465311260 0.257417330 0.488711320 0.549683290 0.502633370 0.421289240 0.290669010 0.348964830 0.676405760 0.265213690 0.584375420 0.559726180 0.325815730 0.229608340 0.569661970 0.594374700 0.347788720 0.445383180 0.248638440 0.504994600 0.703633030 0.570411420 0.663987250 0.400157380 0.341914250 0.104117040 0.648109860 0.216487580 0.216394790 0.468743040 0.647386770 0.290151420 0.320200710 0.696637450 0.344247360 0.552359690 0.106671980 0.515146140 0.749730660 0.343748260 0.557800610 0.805323110 0.442173960 0.734044490 0.426623240 0.612334990 0.691393740 0.259319700 0.677722850 0.713911460 0.491497660 0.214890380 0.665540940 0.544182460 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) 0.46531126 0.25741733 0.48871132 0.54968329 0.50263337 0.42128924 0.29066901 0.34896483 0.67640576 0.26521369 0.58437542 0.55972618 0.32581573 0.22960834 0.56966197 0.59437470 0.34778872 0.44538318 0.24863844 0.50499460 0.70363303 0.57041142 0.66398725 0.40015738 0.34191425 0.10411704 0.64810986 0.21648758 0.21639479 0.46874304 0.64738677 0.29015142 0.32020071 0.69663745 0.34424736 0.55235969 0.10667198 0.51514614 0.74973066 0.34374826 0.55780061 0.80532311 0.44217396 0.73404449 0.42662324 0.61233499 0.69139374 0.25931970 0.67772285 0.71391146 0.49149766 0.21489038 0.66554094 0.54418246 position of ions in cartesian coordinates (Angst): 4.65311260 2.57417330 4.88711320 5.49683290 5.02633370 4.21289240 2.90669010 3.48964830 6.76405760 2.65213690 5.84375420 5.59726180 3.25815730 2.29608340 5.69661970 5.94374700 3.47788720 4.45383180 2.48638440 5.04994600 7.03633030 5.70411420 6.63987250 4.00157380 3.41914250 1.04117040 6.48109860 2.16487580 2.16394790 4.68743040 6.47386770 2.90151420 3.20200710 6.96637450 3.44247360 5.52359690 1.06671980 5.15146140 7.49730660 3.43748260 5.57800610 8.05323110 4.42173960 7.34044490 4.26623240 6.12334990 6.91393740 2.59319700 6.77722850 7.13911460 4.91497660 2.14890380 6.65540940 5.44182460 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 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) : 0.3690951E+03 (-0.1429404E+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 = 915.32827843 -Hartree energ DENC = -2708.01657578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89631744 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00344974 eigenvalues EBANDS = -270.83430990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.09507844 eV energy without entropy = 369.09852818 energy(sigma->0) = 369.09622835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3673304E+03 (-0.3557885E+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 = 915.32827843 -Hartree energ DENC = -2708.01657578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89631744 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00351027 eigenvalues EBANDS = -638.17163787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.76471048 eV energy without entropy = 1.76120021 energy(sigma->0) = 1.76354039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9782476E+02 (-0.9753275E+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 = 915.32827843 -Hartree energ DENC = -2708.01657578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89631744 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02629684 eigenvalues EBANDS = -736.01918090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.06004597 eV energy without entropy = -96.08634281 energy(sigma->0) = -96.06881158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4271725E+01 (-0.4262928E+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 = 915.32827843 -Hartree energ DENC = -2708.01657578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89631744 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03006227 eigenvalues EBANDS = -740.29467149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33177113 eV energy without entropy = -100.36183341 energy(sigma->0) = -100.34179189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8293143E-01 (-0.8289896E-01) number of electron 50.0000028 magnetization augmentation part 2.6862531 magnetization Broyden mixing: rms(total) = 0.22408E+01 rms(broyden)= 0.22397E+01 rms(prec ) = 0.27541E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2708.01657578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89631744 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02992700 eigenvalues EBANDS = -740.37746765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.41470257 eV energy without entropy = -100.44462956 energy(sigma->0) = -100.42467823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8732492E+01 (-0.3115244E+01) number of electron 50.0000023 magnetization augmentation part 2.1226719 magnetization Broyden mixing: rms(total) = 0.11728E+01 rms(broyden)= 0.11725E+01 rms(prec ) = 0.13111E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 1.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2812.43102181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66563389 PAW double counting = 3125.70941959 -3064.15109427 entropy T*S EENTRO = 0.02592853 eigenvalues EBANDS = -632.46450602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68221048 eV energy without entropy = -91.70813900 energy(sigma->0) = -91.69085332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8697409E+00 (-0.1787324E+00) number of electron 50.0000019 magnetization augmentation part 2.0391211 magnetization Broyden mixing: rms(total) = 0.48410E+00 rms(broyden)= 0.48401E+00 rms(prec ) = 0.59552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 1.1207 1.4131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2839.47172153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.79057230 PAW double counting = 4771.35415919 -4709.92231374 entropy T*S EENTRO = 0.02679441 eigenvalues EBANDS = -606.55338982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81246957 eV energy without entropy = -90.83926398 energy(sigma->0) = -90.82140104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4121706E+00 (-0.5509820E-01) number of electron 50.0000021 magnetization augmentation part 2.0578741 magnetization Broyden mixing: rms(total) = 0.17515E+00 rms(broyden)= 0.17511E+00 rms(prec ) = 0.24282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 2.1270 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2855.71389681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.08090199 PAW double counting = 5506.81587384 -5445.40100907 entropy T*S EENTRO = 0.02512042 eigenvalues EBANDS = -591.17071895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40029896 eV energy without entropy = -90.42541937 energy(sigma->0) = -90.40867243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9100278E-01 (-0.1434781E-01) number of electron 50.0000020 magnetization augmentation part 2.0661290 magnetization Broyden mixing: rms(total) = 0.55724E-01 rms(broyden)= 0.55651E-01 rms(prec ) = 0.10769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 2.2640 1.1271 1.1271 0.8233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2870.26824350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00241283 PAW double counting = 5818.13652436 -5756.77042294 entropy T*S EENTRO = 0.02680822 eigenvalues EBANDS = -577.39980478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30929618 eV energy without entropy = -90.33610440 energy(sigma->0) = -90.31823225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.1411428E-01 (-0.3722630E-02) number of electron 50.0000020 magnetization augmentation part 2.0585275 magnetization Broyden mixing: rms(total) = 0.35255E-01 rms(broyden)= 0.35246E-01 rms(prec ) = 0.71916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 2.2102 1.6329 1.0377 1.0377 0.8049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2876.77092691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30926925 PAW double counting = 5865.45093882 -5804.10457231 entropy T*S EENTRO = 0.02548206 eigenvalues EBANDS = -571.16880243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29518190 eV energy without entropy = -90.32066396 energy(sigma->0) = -90.30367592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.1846784E-02 (-0.1219523E-02) number of electron 50.0000021 magnetization augmentation part 2.0535995 magnetization Broyden mixing: rms(total) = 0.25883E-01 rms(broyden)= 0.25837E-01 rms(prec ) = 0.53118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 2.3543 2.3543 1.0482 1.0482 0.7988 0.7988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2881.30834582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43025608 PAW double counting = 5837.70913072 -5776.34401746 entropy T*S EENTRO = 0.02456375 eigenvalues EBANDS = -566.77204558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29702868 eV energy without entropy = -90.32159243 energy(sigma->0) = -90.30521660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2281805E-02 (-0.3335345E-03) number of electron 50.0000020 magnetization augmentation part 2.0548196 magnetization Broyden mixing: rms(total) = 0.13966E-01 rms(broyden)= 0.13911E-01 rms(prec ) = 0.31369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 2.5478 2.5478 1.1716 1.1716 0.9608 0.7335 0.7335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2884.29746809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49938517 PAW double counting = 5812.68057147 -5751.29569712 entropy T*S EENTRO = 0.02558994 eigenvalues EBANDS = -563.87512148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29931049 eV energy without entropy = -90.32490043 energy(sigma->0) = -90.30784047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3357151E-02 (-0.2692321E-03) number of electron 50.0000020 magnetization augmentation part 2.0568221 magnetization Broyden mixing: rms(total) = 0.99312E-02 rms(broyden)= 0.99256E-02 rms(prec ) = 0.20107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 2.9464 2.5101 1.7940 1.1365 1.1365 0.9202 0.7325 0.7325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2885.81857310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51298210 PAW double counting = 5796.70138099 -5735.29984408 entropy T*S EENTRO = 0.02501478 eigenvalues EBANDS = -562.38705796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30266764 eV energy without entropy = -90.32768242 energy(sigma->0) = -90.31100590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.4280527E-02 (-0.2087360E-03) number of electron 50.0000020 magnetization augmentation part 2.0560463 magnetization Broyden mixing: rms(total) = 0.52881E-02 rms(broyden)= 0.52858E-02 rms(prec ) = 0.10527E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6175 4.3214 2.5296 2.1322 1.1444 1.1444 0.9363 0.9363 0.7064 0.7064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2887.70525646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55006542 PAW double counting = 5794.31529577 -5732.91370009 entropy T*S EENTRO = 0.02503925 eigenvalues EBANDS = -560.54182167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30694816 eV energy without entropy = -90.33198741 energy(sigma->0) = -90.31529458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1998691E-02 (-0.4150570E-04) number of electron 50.0000020 magnetization augmentation part 2.0554014 magnetization Broyden mixing: rms(total) = 0.48692E-02 rms(broyden)= 0.48681E-02 rms(prec ) = 0.81890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6187 4.4728 2.5868 2.2516 1.1252 1.1252 1.1271 1.1271 0.9152 0.7279 0.7279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2888.25097599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55086293 PAW double counting = 5792.59459166 -5731.19293309 entropy T*S EENTRO = 0.02497984 eigenvalues EBANDS = -559.99890184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30894686 eV energy without entropy = -90.33392670 energy(sigma->0) = -90.31727347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 786 total energy-change (2. order) :-0.2529481E-02 (-0.7381843E-04) number of electron 50.0000020 magnetization augmentation part 2.0559986 magnetization Broyden mixing: rms(total) = 0.35106E-02 rms(broyden)= 0.35035E-02 rms(prec ) = 0.54447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6884 5.4828 2.6920 2.2128 1.6063 1.0849 1.0849 1.0219 1.0219 0.9167 0.7238 0.7238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2888.38995761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54423924 PAW double counting = 5793.82390615 -5732.42213588 entropy T*S EENTRO = 0.02513748 eigenvalues EBANDS = -559.85609535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31147634 eV energy without entropy = -90.33661382 energy(sigma->0) = -90.31985550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.8737925E-03 (-0.1486172E-04) number of electron 50.0000020 magnetization augmentation part 2.0559287 magnetization Broyden mixing: rms(total) = 0.33323E-02 rms(broyden)= 0.33321E-02 rms(prec ) = 0.45902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7389 5.9444 2.9595 2.3739 2.0258 1.1485 1.1485 0.9591 0.9165 0.7213 0.7213 0.9740 0.9740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2888.38675634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53919431 PAW double counting = 5793.45943675 -5732.05841338 entropy T*S EENTRO = 0.02508690 eigenvalues EBANDS = -559.85432799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31235013 eV energy without entropy = -90.33743703 energy(sigma->0) = -90.32071243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 719 total energy-change (2. order) :-0.6235543E-03 (-0.1452437E-04) number of electron 50.0000020 magnetization augmentation part 2.0558083 magnetization Broyden mixing: rms(total) = 0.19999E-02 rms(broyden)= 0.19988E-02 rms(prec ) = 0.28947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7338 6.3683 3.1449 2.4129 1.8988 1.0369 1.0369 1.1844 1.1844 1.0842 0.7237 0.7237 0.8704 0.8704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2888.43862152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53933663 PAW double counting = 5795.58404566 -5734.18311052 entropy T*S EENTRO = 0.02511335 eigenvalues EBANDS = -559.80316691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31297368 eV energy without entropy = -90.33808704 energy(sigma->0) = -90.32134480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2408257E-03 (-0.4521434E-05) number of electron 50.0000020 magnetization augmentation part 2.0557391 magnetization Broyden mixing: rms(total) = 0.83063E-03 rms(broyden)= 0.82881E-03 rms(prec ) = 0.12379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7655 6.7552 3.4298 2.4888 2.1208 1.4018 0.9852 0.9852 1.1538 1.1538 0.9152 0.9395 0.9395 0.7246 0.7246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2888.40916484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53802969 PAW double counting = 5795.43403569 -5734.03265033 entropy T*S EENTRO = 0.02507369 eigenvalues EBANDS = -559.83196804 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31321451 eV energy without entropy = -90.33828820 energy(sigma->0) = -90.32157240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 505 total energy-change (2. order) :-0.1890046E-03 (-0.2443639E-05) number of electron 50.0000020 magnetization augmentation part 2.0557505 magnetization Broyden mixing: rms(total) = 0.58917E-03 rms(broyden)= 0.58783E-03 rms(prec ) = 0.81571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8317 7.3417 3.9951 2.5922 2.3492 1.5306 1.0229 1.0229 1.1792 1.1792 0.7252 0.7252 1.0211 0.9123 0.9393 0.9393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2888.40490693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53787913 PAW double counting = 5794.93466269 -5733.53304253 entropy T*S EENTRO = 0.02505549 eigenvalues EBANDS = -559.83648099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31340351 eV energy without entropy = -90.33845900 energy(sigma->0) = -90.32175534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.8780076E-04 (-0.7807350E-06) number of electron 50.0000020 magnetization augmentation part 2.0557083 magnetization Broyden mixing: rms(total) = 0.55099E-03 rms(broyden)= 0.55056E-03 rms(prec ) = 0.75196E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8825 7.6382 4.4481 2.6132 2.4667 1.6862 1.5140 1.0129 1.0129 1.1893 1.1893 0.7243 0.7243 1.0496 1.0496 0.9010 0.9010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2888.40050300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53783357 PAW double counting = 5794.67791463 -5733.27632807 entropy T*S EENTRO = 0.02504145 eigenvalues EBANDS = -559.84087952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31349131 eV energy without entropy = -90.33853276 energy(sigma->0) = -90.32183846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.3920838E-04 (-0.8149104E-06) number of electron 50.0000020 magnetization augmentation part 2.0556943 magnetization Broyden mixing: rms(total) = 0.14502E-03 rms(broyden)= 0.14411E-03 rms(prec ) = 0.20596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8562 7.6772 4.6327 2.6578 2.5509 1.9033 1.5127 1.0207 1.0207 1.2011 1.2011 0.7245 0.7245 1.0094 1.0094 0.8983 0.9057 0.9057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2888.40172837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53796117 PAW double counting = 5794.52654457 -5733.12504300 entropy T*S EENTRO = 0.02505395 eigenvalues EBANDS = -559.83974846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31353052 eV energy without entropy = -90.33858447 energy(sigma->0) = -90.32188184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.7190116E-05 (-0.2258159E-06) number of electron 50.0000020 magnetization augmentation part 2.0556943 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 915.32827843 -Hartree energ DENC = -2888.39988737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53787341 PAW double counting = 5794.41043467 -5733.00890172 entropy T*S EENTRO = 0.02505622 eigenvalues EBANDS = -559.84154255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31353771 eV energy without entropy = -90.33859394 energy(sigma->0) = -90.32188979 -------------------------------------------------------------------------------------------------------- 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 -79.6636 2 -79.5948 3 -79.6169 4 -79.5438 5 -93.0722 6 -93.0226 7 -92.9395 8 -92.6193 9 -39.5907 10 -39.5549 11 -39.6187 12 -39.6194 13 -39.5137 14 -39.4422 15 -39.5829 16 -39.5208 17 -39.5807 18 -43.9843 E-fermi : -5.6907 XC(G=0): -2.6618 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1975 2.00000 2 -23.9500 2.00000 3 -23.6016 2.00000 4 -23.3012 2.00000 5 -14.1202 2.00000 6 -13.4112 2.00000 7 -12.5163 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-.125E+02 0.303E+02 0.137E+02 0.312E-05 -.114E-02 0.454E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65311 2.57417 4.88711 0.001791 -0.032584 0.051601 5.49683 5.02633 4.21289 -0.013322 -0.040732 -0.053885 2.90669 3.48965 6.76406 -0.026692 -0.059421 0.005355 2.65214 5.84375 5.59726 0.013723 0.012812 -0.055454 3.25816 2.29608 5.69662 -0.109659 -0.044547 -0.023260 5.94375 3.47789 4.45383 -0.073754 0.064065 0.001732 2.48638 5.04995 7.03633 -0.051823 0.033374 0.035589 5.70411 6.63987 4.00157 0.090288 0.107646 -0.108914 3.41914 1.04117 6.48110 0.007131 0.022384 -0.009969 2.16488 2.16395 4.68743 0.036306 0.027683 0.055422 6.47387 2.90151 3.20201 0.058648 -0.060138 -0.195128 6.96637 3.44247 5.52360 0.105525 -0.035266 0.177847 1.06672 5.15146 7.49731 0.083686 -0.073260 0.047004 3.43748 5.57801 8.05323 -0.045681 0.003748 0.026721 4.42174 7.34044 4.26623 0.020714 0.054153 0.017304 6.12335 6.91394 2.59320 0.005760 -0.029137 0.001957 6.77723 7.13911 4.91498 -0.040875 0.007421 0.029319 2.14890 6.65541 5.44182 -0.061767 0.041799 -0.003242 ----------------------------------------------------------------------------------- total drift: 0.015589 0.006783 0.010547 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3135377124 eV energy without entropy= -90.3385939351 energy(sigma->0) = -90.32188979 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.984 0.004 4.222 2 1.231 2.987 0.004 4.222 3 1.234 2.981 0.005 4.219 4 1.244 2.953 0.010 4.208 5 0.669 0.955 0.311 1.935 6 0.670 0.968 0.319 1.957 7 0.673 0.961 0.303 1.938 8 0.686 0.980 0.207 1.873 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.78 1.16 26.11 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.186 User time (sec): 158.322 System time (sec): 0.864 Elapsed time (sec): 159.347 Maximum memory used (kb): 886464. Average memory used (kb): N/A Minor page faults: 152125 Major page faults: 0 Voluntary context switches: 2731