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 23:22:11 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 0.468 0.236 0.475- 5 1.64 6 1.65 2 0.544 0.475 0.374- 6 1.64 8 1.64 3 0.332 0.376 0.661- 7 1.64 5 1.64 4 0.281 0.636 0.600- 18 0.96 7 1.66 5 0.330 0.244 0.563- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.529 0.638 0.380- 15 1.48 16 1.49 17 1.50 2 1.64 9 0.323 0.123 0.649- 5 1.49 10 0.213 0.252 0.471- 5 1.49 11 0.666 0.260 0.322- 6 1.48 12 0.683 0.355 0.550- 6 1.49 13 0.121 0.497 0.737- 7 1.49 14 0.340 0.556 0.839- 7 1.49 15 0.387 0.677 0.358- 8 1.48 16 0.615 0.698 0.274- 8 1.49 17 0.576 0.691 0.513- 8 1.50 18 0.339 0.711 0.616- 4 0.96 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) 0.468320540 0.236277760 0.475489600 0.543865990 0.474723690 0.374291490 0.332212110 0.376150110 0.661313440 0.281291700 0.635872790 0.600346390 0.329610140 0.244201260 0.563379700 0.595828090 0.330618250 0.431855980 0.266862620 0.517001690 0.715134540 0.528542910 0.638218670 0.380263430 0.323006600 0.122682160 0.649142160 0.212978310 0.252252580 0.470675860 0.666450420 0.260139360 0.322091420 0.682872340 0.354520900 0.550448810 0.121288560 0.497245940 0.737241540 0.340484180 0.555512280 0.838725020 0.387032800 0.677004860 0.357538750 0.614684290 0.698194860 0.274455320 0.576245360 0.691012870 0.512626470 0.338509180 0.710887940 0.616038070 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) 0.46832054 0.23627776 0.47548960 0.54386599 0.47472369 0.37429149 0.33221211 0.37615011 0.66131344 0.28129170 0.63587279 0.60034639 0.32961014 0.24420126 0.56337970 0.59582809 0.33061825 0.43185598 0.26686262 0.51700169 0.71513454 0.52854291 0.63821867 0.38026343 0.32300660 0.12268216 0.64914216 0.21297831 0.25225258 0.47067586 0.66645042 0.26013936 0.32209142 0.68287234 0.35452090 0.55044881 0.12128856 0.49724594 0.73724154 0.34048418 0.55551228 0.83872502 0.38703280 0.67700486 0.35753875 0.61468429 0.69819486 0.27445532 0.57624536 0.69101287 0.51262647 0.33850918 0.71088794 0.61603807 position of ions in cartesian coordinates (Angst): 4.68320540 2.36277760 4.75489600 5.43865990 4.74723690 3.74291490 3.32212110 3.76150110 6.61313440 2.81291700 6.35872790 6.00346390 3.29610140 2.44201260 5.63379700 5.95828090 3.30618250 4.31855980 2.66862620 5.17001690 7.15134540 5.28542910 6.38218670 3.80263430 3.23006600 1.22682160 6.49142160 2.12978310 2.52252580 4.70675860 6.66450420 2.60139360 3.22091420 6.82872340 3.54520900 5.50448810 1.21288560 4.97245940 7.37241540 3.40484180 5.55512280 8.38725020 3.87032800 6.77004860 3.57538750 6.14684290 6.98194860 2.74455320 5.76245360 6.91012870 5.12626470 3.38509180 7.10887940 6.16038070 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1336 Maximum index for augmentation-charges 4062 (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) : 0.3682902E+03 (-0.1429811E+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 = 911.03852008 -Hartree energ DENC = -2704.83466364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93432534 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00470639 eigenvalues EBANDS = -270.56808275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.29021063 eV energy without entropy = 368.29491703 energy(sigma->0) = 368.29177943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3636238E+03 (-0.3488502E+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 = 911.03852008 -Hartree energ DENC = -2704.83466364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93432534 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00417770 eigenvalues EBANDS = -634.20081412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.66636336 eV energy without entropy = 4.66218565 energy(sigma->0) = 4.66497079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1003278E+03 (-0.9999386E+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 = 911.03852008 -Hartree energ DENC = -2704.83466364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93432534 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01829193 eigenvalues EBANDS = -734.54275691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.66146520 eV energy without entropy = -95.67975713 energy(sigma->0) = -95.66756251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4525302E+01 (-0.4515051E+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 = 911.03852008 -Hartree energ DENC = -2704.83466364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93432534 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02556533 eigenvalues EBANDS = -739.07533263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18676752 eV energy without entropy = -100.21233285 energy(sigma->0) = -100.19528930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8748102E-01 (-0.8743757E-01) number of electron 49.9999922 magnetization augmentation part 2.6762245 magnetization Broyden mixing: rms(total) = 0.22233E+01 rms(broyden)= 0.22222E+01 rms(prec ) = 0.27344E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2704.83466364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93432534 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02511754 eigenvalues EBANDS = -739.16236586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27424854 eV energy without entropy = -100.29936608 energy(sigma->0) = -100.28262106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8629350E+01 (-0.3105271E+01) number of electron 49.9999935 magnetization augmentation part 2.1146186 magnetization Broyden mixing: rms(total) = 0.11698E+01 rms(broyden)= 0.11694E+01 rms(prec ) = 0.13038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 1.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2807.99578572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.68461154 PAW double counting = 3103.87561263 -3042.29401231 entropy T*S EENTRO = 0.01931504 eigenvalues EBANDS = -632.60831067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64489820 eV energy without entropy = -91.66421324 energy(sigma->0) = -91.65133655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8216458E+00 (-0.1833214E+00) number of electron 49.9999937 magnetization augmentation part 2.0262297 magnetization Broyden mixing: rms(total) = 0.48345E+00 rms(broyden)= 0.48339E+00 rms(prec ) = 0.59117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 1.1408 1.3770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2834.42913022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.77873203 PAW double counting = 4731.53211153 -4670.06852618 entropy T*S EENTRO = 0.01847526 eigenvalues EBANDS = -607.32858606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82325236 eV energy without entropy = -90.84172762 energy(sigma->0) = -90.82941078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3874382E+00 (-0.5552971E-01) number of electron 49.9999936 magnetization augmentation part 2.0491835 magnetization Broyden mixing: rms(total) = 0.16953E+00 rms(broyden)= 0.16952E+00 rms(prec ) = 0.23208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.2037 1.1012 1.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2849.51906347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.01117682 PAW double counting = 5436.40651339 -5374.94584189 entropy T*S EENTRO = 0.01767011 eigenvalues EBANDS = -593.07994036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43581412 eV energy without entropy = -90.45348423 energy(sigma->0) = -90.44170416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9112855E-01 (-0.1406764E-01) number of electron 49.9999936 magnetization augmentation part 2.0527049 magnetization Broyden mixing: rms(total) = 0.43335E-01 rms(broyden)= 0.43312E-01 rms(prec ) = 0.87297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 2.3690 1.1080 1.1080 1.4678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2865.87268362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05483508 PAW double counting = 5745.33100451 -5683.92661833 entropy T*S EENTRO = 0.01753824 eigenvalues EBANDS = -577.62243273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34468557 eV energy without entropy = -90.36222381 energy(sigma->0) = -90.35053165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.6544674E-02 (-0.4665205E-02) number of electron 49.9999936 magnetization augmentation part 2.0418217 magnetization Broyden mixing: rms(total) = 0.31974E-01 rms(broyden)= 0.31961E-01 rms(prec ) = 0.55068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5499 2.2997 2.2997 0.9117 1.1193 1.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2874.82318873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42571493 PAW double counting = 5778.42360423 -5717.03326929 entropy T*S EENTRO = 0.01722892 eigenvalues EBANDS = -569.02190224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33814090 eV energy without entropy = -90.35536981 energy(sigma->0) = -90.34388387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3755373E-02 (-0.7333725E-03) number of electron 49.9999936 magnetization augmentation part 2.0441348 magnetization Broyden mixing: rms(total) = 0.14511E-01 rms(broyden)= 0.14509E-01 rms(prec ) = 0.33120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5547 2.7045 1.9482 1.0329 1.1806 1.2310 1.2310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2876.11060806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38475815 PAW double counting = 5725.99949274 -5664.57581467 entropy T*S EENTRO = 0.01715691 eigenvalues EBANDS = -567.73055261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34189627 eV energy without entropy = -90.35905318 energy(sigma->0) = -90.34761524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3393346E-02 (-0.6765057E-03) number of electron 49.9999936 magnetization augmentation part 2.0481019 magnetization Broyden mixing: rms(total) = 0.12756E-01 rms(broyden)= 0.12747E-01 rms(prec ) = 0.23170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5318 2.7183 2.5684 0.9526 1.1405 1.1405 1.1012 1.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2878.57476281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45588980 PAW double counting = 5724.54951385 -5663.11317273 entropy T*S EENTRO = 0.01720699 eigenvalues EBANDS = -565.35363600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34528962 eV energy without entropy = -90.36249660 energy(sigma->0) = -90.35102528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2750927E-02 (-0.1322471E-03) number of electron 49.9999936 magnetization augmentation part 2.0473990 magnetization Broyden mixing: rms(total) = 0.78609E-02 rms(broyden)= 0.78600E-02 rms(prec ) = 0.15096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6798 3.4827 2.5231 2.1415 0.9318 1.0917 1.0917 1.0879 1.0879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2879.34920635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43496390 PAW double counting = 5704.46095721 -5643.02014495 entropy T*S EENTRO = 0.01710482 eigenvalues EBANDS = -564.56538644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34804054 eV energy without entropy = -90.36514536 energy(sigma->0) = -90.35374215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3104697E-02 (-0.1367814E-03) number of electron 49.9999936 magnetization augmentation part 2.0459831 magnetization Broyden mixing: rms(total) = 0.54830E-02 rms(broyden)= 0.54800E-02 rms(prec ) = 0.89910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7253 4.4079 2.4383 2.4383 1.0102 1.0102 1.1448 1.1448 1.0507 0.8826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2880.88637825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47439775 PAW double counting = 5716.99930468 -5655.55930636 entropy T*S EENTRO = 0.01700442 eigenvalues EBANDS = -563.06983876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35114524 eV energy without entropy = -90.36814966 energy(sigma->0) = -90.35681338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2398582E-02 (-0.4255052E-04) number of electron 49.9999936 magnetization augmentation part 2.0449736 magnetization Broyden mixing: rms(total) = 0.41360E-02 rms(broyden)= 0.41346E-02 rms(prec ) = 0.61828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7872 5.2584 2.7017 2.2327 1.5035 1.0727 1.0727 1.0947 1.0947 0.9205 0.9205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2881.39935283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48705438 PAW double counting = 5721.67174582 -5660.23503862 entropy T*S EENTRO = 0.01701444 eigenvalues EBANDS = -562.56863829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35354382 eV energy without entropy = -90.37055826 energy(sigma->0) = -90.35921530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1343969E-02 (-0.5903147E-04) number of electron 49.9999936 magnetization augmentation part 2.0467054 magnetization Broyden mixing: rms(total) = 0.32153E-02 rms(broyden)= 0.32119E-02 rms(prec ) = 0.45584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8701 5.8236 2.9092 2.6329 1.8110 1.0367 1.0367 1.1549 1.1549 1.2080 0.9161 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2881.27894096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46999854 PAW double counting = 5714.96693309 -5653.52604682 entropy T*S EENTRO = 0.01702541 eigenvalues EBANDS = -562.67752832 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35488779 eV energy without entropy = -90.37191320 energy(sigma->0) = -90.36056293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.8762674E-03 (-0.1776182E-04) number of electron 49.9999936 magnetization augmentation part 2.0466569 magnetization Broyden mixing: rms(total) = 0.17217E-02 rms(broyden)= 0.17211E-02 rms(prec ) = 0.22665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8406 6.3437 2.9913 2.4905 2.0430 1.0220 1.0220 1.1357 1.1357 1.0446 0.9955 0.9955 0.8682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2881.37916409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47185921 PAW double counting = 5717.93601744 -5656.49576871 entropy T*S EENTRO = 0.01699329 eigenvalues EBANDS = -562.57937248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35576406 eV energy without entropy = -90.37275735 energy(sigma->0) = -90.36142849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1453864E-03 (-0.3549599E-05) number of electron 49.9999936 magnetization augmentation part 2.0464784 magnetization Broyden mixing: rms(total) = 0.92946E-03 rms(broyden)= 0.92909E-03 rms(prec ) = 0.13179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9190 6.7201 3.4412 2.5781 2.3844 1.5862 1.1385 1.1385 1.0786 1.0786 0.9013 0.9013 1.0005 1.0005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2881.35901223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47066219 PAW double counting = 5717.90148912 -5656.46127279 entropy T*S EENTRO = 0.01699583 eigenvalues EBANDS = -562.59844284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35590944 eV energy without entropy = -90.37290527 energy(sigma->0) = -90.36157472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) :-0.2274021E-03 (-0.3499983E-05) number of electron 49.9999936 magnetization augmentation part 2.0462425 magnetization Broyden mixing: rms(total) = 0.46451E-03 rms(broyden)= 0.46395E-03 rms(prec ) = 0.65781E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9279 7.3513 4.0308 2.6430 2.2553 1.6839 1.0063 1.0063 1.1072 1.1072 1.0697 1.0697 0.9582 0.8511 0.8511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2881.35610882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47057019 PAW double counting = 5718.98281703 -5657.54277121 entropy T*S EENTRO = 0.01698506 eigenvalues EBANDS = -562.60130037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35613685 eV energy without entropy = -90.37312191 energy(sigma->0) = -90.36179853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3736022E-04 (-0.2936668E-06) number of electron 49.9999936 magnetization augmentation part 2.0461934 magnetization Broyden mixing: rms(total) = 0.42228E-03 rms(broyden)= 0.42222E-03 rms(prec ) = 0.56656E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9773 7.5566 4.1728 2.6363 2.2443 2.2443 1.0255 1.0255 1.2137 1.2137 1.2395 1.2395 0.9858 0.9858 0.9383 0.9383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2881.35105803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47049282 PAW double counting = 5719.00552919 -5657.56558167 entropy T*S EENTRO = 0.01698861 eigenvalues EBANDS = -562.60621640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35617421 eV energy without entropy = -90.37316282 energy(sigma->0) = -90.36183708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.5771459E-04 (-0.1025333E-05) number of electron 49.9999936 magnetization augmentation part 2.0462004 magnetization Broyden mixing: rms(total) = 0.21671E-03 rms(broyden)= 0.21646E-03 rms(prec ) = 0.28526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9793 7.7381 4.5924 2.6853 2.6853 2.1434 1.7023 1.0198 1.0198 1.1297 1.1297 1.1008 1.1008 0.9035 0.9035 0.9069 0.9069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2881.33739572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47008769 PAW double counting = 5718.29757553 -5656.85760250 entropy T*S EENTRO = 0.01699680 eigenvalues EBANDS = -562.61956500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35623192 eV energy without entropy = -90.37322873 energy(sigma->0) = -90.36189752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.8769862E-05 (-0.3398426E-06) number of electron 49.9999936 magnetization augmentation part 2.0462004 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.03852008 -Hartree energ DENC = -2881.32722584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46949791 PAW double counting = 5718.08455777 -5656.64447309 entropy T*S EENTRO = 0.01699295 eigenvalues EBANDS = -562.62926166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35624069 eV energy without entropy = -90.37323364 energy(sigma->0) = -90.36190501 -------------------------------------------------------------------------------------------------------- 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 -79.6564 2 -79.6310 3 -79.6939 4 -79.6587 5 -93.1432 6 -93.0650 7 -93.0462 8 -92.6702 9 -39.6834 10 -39.6565 11 -39.6288 12 -39.6111 13 -39.6178 14 -39.7038 15 -39.6067 16 -39.5398 17 -39.6701 18 -44.1866 E-fermi : -5.7480 XC(G=0): -2.6437 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2596 2.00000 2 -24.0246 2.00000 3 -23.6570 2.00000 4 -23.3353 2.00000 5 -14.0594 2.00000 6 -13.4496 2.00000 7 -12.5884 2.00000 8 -11.5572 2.00000 9 -10.4871 2.00000 10 -9.8713 2.00000 11 -9.4495 2.00000 12 -9.3367 2.00000 13 -8.9423 2.00000 14 -8.5820 2.00000 15 -8.5118 2.00000 16 -8.1937 2.00000 17 -7.8176 2.00000 18 -7.5819 2.00000 19 -7.1107 2.00000 20 -6.9099 2.00000 21 -6.8267 2.00000 22 -6.4192 2.00002 23 -6.2765 2.00120 24 -6.1459 2.01654 25 -5.9096 1.98412 26 0.0096 0.00000 27 0.0920 0.00000 28 0.5925 0.00000 29 0.6329 0.00000 30 0.7190 0.00000 31 1.1923 0.00000 32 1.3624 0.00000 33 1.5203 0.00000 34 1.5826 0.00000 35 1.7804 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2602 2.00000 2 -24.0251 2.00000 3 -23.6574 2.00000 4 -23.3358 2.00000 5 -14.0596 2.00000 6 -13.4499 2.00000 7 -12.5889 2.00000 8 -11.5578 2.00000 9 -10.4865 2.00000 10 -9.8717 2.00000 11 -9.4510 2.00000 12 -9.3378 2.00000 13 -8.9422 2.00000 14 -8.5825 2.00000 15 -8.5113 2.00000 16 -8.1939 2.00000 17 -7.8187 2.00000 18 -7.5823 2.00000 19 -7.1130 2.00000 20 -6.9114 2.00000 21 -6.8280 2.00000 22 -6.4204 2.00002 23 -6.2780 2.00116 24 -6.1415 2.01773 25 -5.9138 1.99423 26 0.0711 0.00000 27 0.1946 0.00000 28 0.5231 0.00000 29 0.6979 0.00000 30 0.7429 0.00000 31 0.9553 0.00000 32 1.2955 0.00000 33 1.4703 0.00000 34 1.6355 0.00000 35 1.7609 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.359E+02 0.190E+03 0.621E+02 0.382E+02 -.210E+03 -.709E+02 -.241E+01 0.196E+02 0.879E+01 0.845E-04 -.570E-03 0.396E-03 -.540E+02 -.426E+02 0.135E+03 0.469E+02 0.385E+02 -.149E+03 0.708E+01 0.405E+01 0.131E+02 0.562E-03 0.482E-03 0.529E-03 0.184E+02 0.526E+02 -.138E+03 -.519E+01 -.543E+02 0.147E+03 -.133E+02 0.173E+01 -.894E+01 -.159E-03 -.327E-03 0.216E-03 0.103E+03 -.140E+03 0.402E+02 -.126E+03 0.131E+03 -.691E+02 0.221E+02 0.860E+01 0.290E+02 -.805E-03 0.340E-03 -.512E-03 0.116E+03 0.134E+03 -.550E+01 -.119E+03 -.137E+03 0.530E+01 0.269E+01 0.216E+01 0.237E+00 -.660E-03 -.571E-03 0.254E-03 -.165E+03 0.632E+02 0.236E+02 0.169E+03 -.637E+02 -.233E+02 -.356E+01 0.650E+00 -.316E+00 0.108E-02 -.944E-03 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3.29610 2.44201 5.63380 -0.020801 0.029565 0.038667 5.95828 3.30618 4.31856 -0.026375 0.066349 -0.032958 2.66863 5.17002 7.15135 0.018464 0.106625 -0.123044 5.28543 6.38219 3.80263 0.169655 0.136247 -0.023335 3.23007 1.22682 6.49142 0.007575 0.002412 -0.033034 2.12978 2.52253 4.70676 0.043763 -0.010720 0.014541 6.66450 2.60139 3.22091 0.032936 -0.043896 0.013825 6.82872 3.54521 5.50449 0.022881 -0.026831 0.002969 1.21289 4.97246 7.37242 -0.005668 -0.045846 0.032307 3.40484 5.55512 8.38725 -0.025034 0.002562 0.016088 3.87033 6.77005 3.57539 0.000836 0.008169 -0.052088 6.14684 6.98195 2.74455 0.026363 0.006666 -0.043839 5.76245 6.91013 5.12626 -0.083027 -0.041493 -0.039948 3.38509 7.10888 6.16038 0.452252 0.467671 0.143395 ----------------------------------------------------------------------------------- total drift: -0.006466 -0.017135 0.007458 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3562406912 eV energy without entropy= -90.3732336431 energy(sigma->0) = -90.36190501 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.970 0.005 4.213 2 1.232 2.982 0.005 4.218 3 1.234 2.977 0.004 4.216 4 1.244 2.956 0.011 4.210 5 0.671 0.955 0.305 1.931 6 0.671 0.958 0.309 1.939 7 0.673 0.959 0.298 1.930 8 0.687 0.979 0.206 1.872 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.158 0.006 0.000 0.164 -------------------------------------------------- tot 9.17 15.75 1.14 26.06 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 160.991 User time (sec): 159.739 System time (sec): 1.252 Elapsed time (sec): 161.258 Maximum memory used (kb): 889660. Average memory used (kb): N/A Minor page faults: 148524 Major page faults: 0 Voluntary context switches: 4662