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 23:13:42 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 0.231 0.480- 5 1.65 6 1.65 2 0.531 0.476 0.386- 6 1.63 8 1.65 3 0.331 0.372 0.664- 5 1.64 7 1.64 4 0.315 0.620 0.584- 18 0.96 7 1.65 5 0.330 0.239 0.569- 9 1.49 10 1.50 3 1.64 1 1.65 6 0.591 0.331 0.434- 11 1.49 12 1.50 2 1.63 1 1.65 7 0.273 0.519 0.708- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.528 0.641 0.390- 16 1.48 15 1.49 17 1.49 2 1.65 9 0.328 0.120 0.659- 5 1.49 10 0.213 0.240 0.477- 5 1.50 11 0.659 0.265 0.320- 6 1.49 12 0.685 0.351 0.550- 6 1.50 13 0.124 0.515 0.720- 7 1.49 14 0.339 0.561 0.834- 7 1.48 15 0.390 0.694 0.374- 8 1.49 16 0.605 0.691 0.274- 8 1.48 17 0.590 0.691 0.516- 8 1.49 18 0.311 0.716 0.591- 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) 0.468323330 0.230572680 0.479820400 0.531318320 0.475792250 0.386367770 0.330822910 0.372054750 0.664312410 0.315150220 0.620186100 0.584254420 0.330314190 0.238740610 0.569143440 0.590979210 0.331362570 0.434432910 0.272566000 0.518983910 0.707995750 0.527591900 0.641185020 0.389966840 0.328318750 0.120345750 0.659498370 0.212621030 0.240246910 0.476670960 0.658953860 0.265470130 0.319591920 0.684533490 0.350929120 0.549679450 0.124247550 0.514885700 0.720198460 0.338668270 0.560591960 0.834201140 0.389603760 0.694099960 0.374405710 0.604989370 0.690570770 0.273928340 0.590327550 0.690754190 0.515707610 0.310756420 0.715745560 0.590882080 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) 0.46832333 0.23057268 0.47982040 0.53131832 0.47579225 0.38636777 0.33082291 0.37205475 0.66431241 0.31515022 0.62018610 0.58425442 0.33031419 0.23874061 0.56914344 0.59097921 0.33136257 0.43443291 0.27256600 0.51898391 0.70799575 0.52759190 0.64118502 0.38996684 0.32831875 0.12034575 0.65949837 0.21262103 0.24024691 0.47667096 0.65895386 0.26547013 0.31959192 0.68453349 0.35092912 0.54967945 0.12424755 0.51488570 0.72019846 0.33866827 0.56059196 0.83420114 0.38960376 0.69409996 0.37440571 0.60498937 0.69057077 0.27392834 0.59032755 0.69075419 0.51570761 0.31075642 0.71574556 0.59088208 position of ions in cartesian coordinates (Angst): 4.68323330 2.30572680 4.79820400 5.31318320 4.75792250 3.86367770 3.30822910 3.72054750 6.64312410 3.15150220 6.20186100 5.84254420 3.30314190 2.38740610 5.69143440 5.90979210 3.31362570 4.34432910 2.72566000 5.18983910 7.07995750 5.27591900 6.41185020 3.89966840 3.28318750 1.20345750 6.59498370 2.12621030 2.40246910 4.76670960 6.58953860 2.65470130 3.19591920 6.84533490 3.50929120 5.49679450 1.24247550 5.14885700 7.20198460 3.38668270 5.60591960 8.34201140 3.89603760 6.94099960 3.74405710 6.04989370 6.90570770 2.73928340 5.90327550 6.90754190 5.15707610 3.10756420 7.15745560 5.90882080 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1344 Maximum index for augmentation-charges 4052 (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 : 632 total energy-change (2. order) : 0.3678901E+03 (-0.1432205E+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 = 982.99844190 -Hartree energ DENC = -2776.40561396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04843742 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00764384 eigenvalues EBANDS = -271.46830008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.89013943 eV energy without entropy = 367.89778327 energy(sigma->0) = 367.89268738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3639701E+03 (-0.3507330E+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 = 982.99844190 -Hartree energ DENC = -2776.40561396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04843742 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144970 eigenvalues EBANDS = -635.44753932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.91999373 eV energy without entropy = 3.91854403 energy(sigma->0) = 3.91951050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9928790E+02 (-0.9895689E+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 = 982.99844190 -Hartree energ DENC = -2776.40561396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04843742 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02001116 eigenvalues EBANDS = -734.75400276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.36790824 eV energy without entropy = -95.38791941 energy(sigma->0) = -95.37457863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4715481E+01 (-0.4705333E+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 = 982.99844190 -Hartree energ DENC = -2776.40561396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04843742 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02720933 eigenvalues EBANDS = -739.47668197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.08338929 eV energy without entropy = -100.11059862 energy(sigma->0) = -100.09245906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9238276E-01 (-0.9234156E-01) number of electron 50.0000043 magnetization augmentation part 2.6751786 magnetization Broyden mixing: rms(total) = 0.22218E+01 rms(broyden)= 0.22206E+01 rms(prec ) = 0.27333E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2776.40561396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04843742 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02662293 eigenvalues EBANDS = -739.56847833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17577205 eV energy without entropy = -100.20239498 energy(sigma->0) = -100.18464636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8607771E+01 (-0.3073877E+01) number of electron 50.0000037 magnetization augmentation part 2.1176863 magnetization Broyden mixing: rms(total) = 0.11635E+01 rms(broyden)= 0.11631E+01 rms(prec ) = 0.13001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1758 1.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2879.63478700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.74670477 PAW double counting = 3101.52016608 -3039.93829600 entropy T*S EENTRO = 0.02687528 eigenvalues EBANDS = -632.92225745 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.56800122 eV energy without entropy = -91.59487651 energy(sigma->0) = -91.57695965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8428965E+00 (-0.1870863E+00) number of electron 50.0000038 magnetization augmentation part 2.0271925 magnetization Broyden mixing: rms(total) = 0.48322E+00 rms(broyden)= 0.48316E+00 rms(prec ) = 0.59312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 1.1486 1.3891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2906.82757931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.86623716 PAW double counting = 4728.46636294 -4667.01000690 entropy T*S EENTRO = 0.02661974 eigenvalues EBANDS = -606.88033151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.72510477 eV energy without entropy = -90.75172451 energy(sigma->0) = -90.73397802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4047849E+00 (-0.5700278E-01) number of electron 50.0000038 magnetization augmentation part 2.0509843 magnetization Broyden mixing: rms(total) = 0.16568E+00 rms(broyden)= 0.16567E+00 rms(prec ) = 0.23169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 2.1921 1.1061 1.1061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2922.15224232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.10129384 PAW double counting = 5440.65395461 -5379.19857636 entropy T*S EENTRO = 0.02522524 eigenvalues EBANDS = -592.38356793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32031983 eV energy without entropy = -90.34554507 energy(sigma->0) = -90.32872825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9614757E-01 (-0.1441155E-01) number of electron 50.0000037 magnetization augmentation part 2.0540511 magnetization Broyden mixing: rms(total) = 0.43650E-01 rms(broyden)= 0.43624E-01 rms(prec ) = 0.90878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 2.3666 1.1111 1.1111 1.4688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2938.64504083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13308616 PAW double counting = 5736.23123088 -5674.83192504 entropy T*S EENTRO = 0.02460460 eigenvalues EBANDS = -576.76972113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22417226 eV energy without entropy = -90.24877686 energy(sigma->0) = -90.23237380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8311515E-02 (-0.4826881E-02) number of electron 50.0000037 magnetization augmentation part 2.0429500 magnetization Broyden mixing: rms(total) = 0.32835E-01 rms(broyden)= 0.32821E-01 rms(prec ) = 0.57506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5820 2.3555 2.3555 0.9273 1.1359 1.1359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2947.99528530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51449087 PAW double counting = 5769.72575148 -5708.33966749 entropy T*S EENTRO = 0.02392515 eigenvalues EBANDS = -567.77866855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21586075 eV energy without entropy = -90.23978590 energy(sigma->0) = -90.22383580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3772334E-02 (-0.7960739E-03) number of electron 50.0000037 magnetization augmentation part 2.0467204 magnetization Broyden mixing: rms(total) = 0.12344E-01 rms(broyden)= 0.12341E-01 rms(prec ) = 0.31849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5773 2.6966 2.1655 0.9757 1.2418 1.1919 1.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2949.50635071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46623660 PAW double counting = 5711.04580040 -5649.62012003 entropy T*S EENTRO = 0.02410239 eigenvalues EBANDS = -566.26289484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21963308 eV energy without entropy = -90.24373547 energy(sigma->0) = -90.22766721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3155298E-02 (-0.5297089E-03) number of electron 50.0000037 magnetization augmentation part 2.0495479 magnetization Broyden mixing: rms(total) = 0.12970E-01 rms(broyden)= 0.12964E-01 rms(prec ) = 0.23523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5377 2.7318 2.5979 0.9633 1.1622 1.1622 1.0732 1.0732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2952.05835838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53821871 PAW double counting = 5711.22072055 -5649.78409993 entropy T*S EENTRO = 0.02397701 eigenvalues EBANDS = -563.79683944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22278838 eV energy without entropy = -90.24676539 energy(sigma->0) = -90.23078072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2996225E-02 (-0.1577697E-03) number of electron 50.0000037 magnetization augmentation part 2.0477454 magnetization Broyden mixing: rms(total) = 0.70980E-02 rms(broyden)= 0.70959E-02 rms(prec ) = 0.14925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6984 3.7173 2.4544 2.2103 0.9328 1.0915 1.0915 1.0446 1.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2952.96983778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53276857 PAW double counting = 5700.16657334 -5638.72813575 entropy T*S EENTRO = 0.02308804 eigenvalues EBANDS = -562.88383412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22578460 eV energy without entropy = -90.24887264 energy(sigma->0) = -90.23348062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3506245E-02 (-0.1198117E-03) number of electron 50.0000037 magnetization augmentation part 2.0468496 magnetization Broyden mixing: rms(total) = 0.52304E-02 rms(broyden)= 0.52284E-02 rms(prec ) = 0.88704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7106 4.3978 2.4662 2.4013 1.1502 1.1502 1.0663 0.8781 0.9424 0.9424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2954.50185051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56929222 PAW double counting = 5709.80047893 -5648.36099778 entropy T*S EENTRO = 0.02221611 eigenvalues EBANDS = -561.39202292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22929085 eV energy without entropy = -90.25150696 energy(sigma->0) = -90.23669622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2433982E-02 (-0.3594900E-04) number of electron 50.0000037 magnetization augmentation part 2.0463942 magnetization Broyden mixing: rms(total) = 0.37923E-02 rms(broyden)= 0.37912E-02 rms(prec ) = 0.61112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7849 5.2108 2.6931 2.1479 1.5255 1.0540 1.0540 1.1377 1.1377 0.9973 0.8915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2954.82989521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57099354 PAW double counting = 5709.55864236 -5648.12131194 entropy T*S EENTRO = 0.02175801 eigenvalues EBANDS = -561.06550468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23172483 eV energy without entropy = -90.25348284 energy(sigma->0) = -90.23897750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1521960E-02 (-0.4899294E-04) number of electron 50.0000037 magnetization augmentation part 2.0479842 magnetization Broyden mixing: rms(total) = 0.28359E-02 rms(broyden)= 0.28328E-02 rms(prec ) = 0.43160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8717 6.0869 2.8942 2.5176 1.7389 1.0326 1.0326 1.1367 1.1367 1.1676 0.9278 0.9170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2954.69635996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55382798 PAW double counting = 5704.70919914 -5643.26846939 entropy T*S EENTRO = 0.02150532 eigenvalues EBANDS = -561.18654297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23324679 eV energy without entropy = -90.25475211 energy(sigma->0) = -90.24041523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.7946733E-03 (-0.1011857E-04) number of electron 50.0000037 magnetization augmentation part 2.0476454 magnetization Broyden mixing: rms(total) = 0.18795E-02 rms(broyden)= 0.18784E-02 rms(prec ) = 0.26967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8457 6.2903 2.9085 2.3815 1.9823 1.0924 1.0924 1.2031 1.2031 1.1124 1.1124 0.8880 0.8815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2954.85359046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55963681 PAW double counting = 5708.67991665 -5647.24089011 entropy T*S EENTRO = 0.02104101 eigenvalues EBANDS = -561.03374846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23404146 eV energy without entropy = -90.25508247 energy(sigma->0) = -90.24105513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.3596959E-03 (-0.1198174E-04) number of electron 50.0000037 magnetization augmentation part 2.0473077 magnetization Broyden mixing: rms(total) = 0.80347E-03 rms(broyden)= 0.80097E-03 rms(prec ) = 0.15063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9878 7.3365 3.9596 2.5785 2.1780 1.4779 1.0755 1.0755 1.1216 1.1216 1.0271 1.0271 0.9314 0.9314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2954.81205188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55698506 PAW double counting = 5709.03270686 -5647.59347611 entropy T*S EENTRO = 0.02061873 eigenvalues EBANDS = -561.07277691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23440116 eV energy without entropy = -90.25501989 energy(sigma->0) = -90.24127407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 506 total energy-change (2. order) :-0.1436271E-03 (-0.1988206E-05) number of electron 50.0000037 magnetization augmentation part 2.0473246 magnetization Broyden mixing: rms(total) = 0.56105E-03 rms(broyden)= 0.56031E-03 rms(prec ) = 0.11477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9846 7.6082 4.2143 2.5993 2.2485 1.7549 1.1413 1.1413 1.1130 1.1130 1.0932 1.0932 0.9389 0.8623 0.8623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2954.80244188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55646301 PAW double counting = 5709.55902550 -5648.11973082 entropy T*S EENTRO = 0.02040214 eigenvalues EBANDS = -561.08185584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23454479 eV energy without entropy = -90.25494693 energy(sigma->0) = -90.24134550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6951797E-04 (-0.1453785E-05) number of electron 50.0000037 magnetization augmentation part 2.0474119 magnetization Broyden mixing: rms(total) = 0.44126E-03 rms(broyden)= 0.44038E-03 rms(prec ) = 0.92120E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0971 8.3807 4.8358 2.8484 2.6861 1.9805 1.5742 1.0886 1.0886 1.1111 1.1111 1.0310 1.0310 0.9420 0.8734 0.8734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2954.77666209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55550201 PAW double counting = 5708.95831228 -5647.51868954 entropy T*S EENTRO = 0.02019120 eigenvalues EBANDS = -561.10686126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23461430 eV energy without entropy = -90.25480551 energy(sigma->0) = -90.24134471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 478 total energy-change (2. order) :-0.2929717E-04 (-0.2087966E-05) number of electron 50.0000037 magnetization augmentation part 2.0474885 magnetization Broyden mixing: rms(total) = 0.95680E-03 rms(broyden)= 0.95580E-03 rms(prec ) = 0.13110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0823 8.7162 5.1315 3.0153 2.6981 1.9781 1.7677 1.0810 1.0810 1.1193 1.1193 1.0139 1.0139 0.9376 0.9163 0.8634 0.8634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2954.75483637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55483454 PAW double counting = 5708.33740835 -5646.89767669 entropy T*S EENTRO = 0.01984330 eigenvalues EBANDS = -561.12780983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23464360 eV energy without entropy = -90.25448690 energy(sigma->0) = -90.24125804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.3909978E-05 (-0.1945035E-05) number of electron 50.0000037 magnetization augmentation part 2.0474885 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 982.99844190 -Hartree energ DENC = -2954.76208769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55518757 PAW double counting = 5708.57008380 -5647.13045401 entropy T*S EENTRO = 0.01958420 eigenvalues EBANDS = -561.12054665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23463969 eV energy without entropy = -90.25422389 energy(sigma->0) = -90.24116776 -------------------------------------------------------------------------------------------------------- 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 -79.5993 2 -79.5085 3 -79.7483 4 -79.7446 5 -93.1388 6 -93.0208 7 -93.0968 8 -92.4860 9 -39.6622 10 -39.6550 11 -39.5585 12 -39.5493 13 -39.6541 14 -39.6899 15 -39.4198 16 -39.3312 17 -39.5203 18 -44.2684 E-fermi : -5.6686 XC(G=0): -2.6250 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3539 2.00000 2 -23.9796 2.00000 3 -23.6209 2.00000 4 -23.2659 2.00000 5 -14.0752 2.00000 6 -13.4157 2.00000 7 -12.5617 2.00000 8 -11.5054 2.00000 9 -10.4216 2.00000 10 -10.0475 2.00000 11 -9.4240 2.00000 12 -9.2924 2.00000 13 -8.8415 2.00000 14 -8.6757 2.00000 15 -8.4298 2.00000 16 -8.1701 2.00000 17 -7.8168 2.00000 18 -7.3310 2.00000 19 -7.1894 2.00000 20 -7.0492 2.00000 21 -6.8294 2.00000 22 -6.2520 2.00029 23 -6.1252 2.00577 24 -6.0492 2.02158 25 -5.8253 1.97146 26 -0.0034 0.00000 27 0.1998 0.00000 28 0.4338 0.00000 29 0.6427 0.00000 30 0.8740 0.00000 31 1.2640 0.00000 32 1.3546 0.00000 33 1.4453 0.00000 34 1.5977 0.00000 35 1.7364 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3544 2.00000 2 -23.9800 2.00000 3 -23.6214 2.00000 4 -23.2664 2.00000 5 -14.0755 2.00000 6 -13.4160 2.00000 7 -12.5621 2.00000 8 -11.5060 2.00000 9 -10.4204 2.00000 10 -10.0485 2.00000 11 -9.4255 2.00000 12 -9.2934 2.00000 13 -8.8410 2.00000 14 -8.6755 2.00000 15 -8.4301 2.00000 16 -8.1708 2.00000 17 -7.8176 2.00000 18 -7.3318 2.00000 19 -7.1906 2.00000 20 -7.0517 2.00000 21 -6.8306 2.00000 22 -6.2528 2.00029 23 -6.1217 2.00618 24 -6.0501 2.02131 25 -5.8296 1.98267 26 0.1074 0.00000 27 0.2817 0.00000 28 0.4218 0.00000 29 0.6502 0.00000 30 0.7877 0.00000 31 0.9884 0.00000 32 1.3327 0.00000 33 1.4116 0.00000 34 1.6324 0.00000 35 1.8445 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-3268.81069 -1166.00578 116.73101 98.68530 1106.86138 n-local 16.64556 15.72306 16.13554 -0.45974 -0.04248 0.30541 augment 8.14027 5.52206 8.21373 0.16159 -0.03558 0.49842 Kinetic 764.18944 705.54985 767.39674 3.37535 -0.76943 11.66763 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8921134 -2.7355348 -2.0125153 0.5681837 -0.3595823 -1.0447405 in kB -4.6336785 -4.3828119 -3.2244065 0.9103310 -0.5761146 -1.6738595 external PRESSURE = -4.0802990 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.424E+02 0.197E+03 0.633E+02 0.458E+02 -.218E+03 -.720E+02 -.341E+01 0.207E+02 0.879E+01 -.205E-02 0.168E-03 0.143E-02 -.485E+02 -.402E+02 0.138E+03 0.375E+02 0.370E+02 -.149E+03 0.109E+02 0.331E+01 0.106E+02 -.856E-03 0.366E-02 0.275E-02 0.337E+02 0.615E+02 -.153E+03 -.218E+02 -.644E+02 0.164E+03 -.121E+02 0.300E+01 -.102E+02 -.249E-02 0.380E-02 0.244E-02 0.617E+02 -.132E+03 0.285E+02 -.519E+02 0.110E+03 -.556E+02 -.982E+01 0.211E+02 0.273E+02 -.307E-02 0.266E-05 0.258E-02 0.117E+03 0.139E+03 -.954E+01 -.119E+03 -.142E+03 0.953E+01 0.233E+01 0.214E+01 -.629E-01 -.930E-03 0.108E-02 0.123E-02 -.169E+03 0.619E+02 0.326E+02 0.172E+03 -.624E+02 -.327E+02 -.358E+01 0.465E+00 0.435E-01 -.103E-03 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0.123750 3.30314 2.38741 5.69143 0.011938 -0.147944 -0.073868 5.90979 3.31363 4.34433 -0.008539 -0.011128 -0.013278 2.72566 5.18984 7.07996 0.073592 -0.007158 -0.167190 5.27592 6.41185 3.89967 -0.038137 -0.081689 -0.084088 3.28319 1.20346 6.59498 -0.026439 -0.021024 -0.060078 2.12621 2.40247 4.76671 0.086798 0.016047 0.090759 6.58954 2.65470 3.19592 -0.009424 0.022102 0.028226 6.84533 3.50929 5.49679 -0.066687 0.000626 -0.060434 1.24248 5.14886 7.20198 -0.025839 -0.070232 0.075657 3.38668 5.60592 8.34201 -0.017194 -0.033293 0.110371 3.89604 6.94100 3.74406 0.092185 -0.015023 -0.169461 6.04989 6.90571 2.73928 0.260090 0.048114 -0.172637 5.90328 6.90754 5.15708 0.015118 0.053192 0.030972 3.10756 7.15746 5.90882 -0.090316 0.480109 0.143771 ----------------------------------------------------------------------------------- total drift: 0.003826 -0.005531 -0.014280 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2346396919 eV energy without entropy= -90.2542238885 energy(sigma->0) = -90.24116776 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.964 0.005 4.209 2 1.231 2.978 0.005 4.214 3 1.233 2.982 0.005 4.220 4 1.244 2.963 0.010 4.216 5 0.671 0.955 0.307 1.932 6 0.670 0.954 0.306 1.930 7 0.673 0.962 0.301 1.936 8 0.687 0.976 0.204 1.867 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.153 0.001 0.000 0.154 17 0.151 0.001 0.000 0.152 18 0.156 0.006 0.000 0.163 -------------------------------------------------- tot 9.17 15.74 1.14 26.06 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 160.200 User time (sec): 159.340 System time (sec): 0.860 Elapsed time (sec): 160.346 Maximum memory used (kb): 888188. Average memory used (kb): N/A Minor page faults: 147152 Major page faults: 0 Voluntary context switches: 2780