vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 10:13:32 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 0.464 0.273 0.489- 5 1.64 6 1.64 2 0.592 0.497 0.550- 6 1.65 8 1.67 3 0.234 0.352 0.629- 7 1.64 5 1.67 4 0.334 0.574 0.528- 7 1.65 8 1.75 5 0.320 0.230 0.554- 9 1.48 10 1.48 1 1.64 3 1.67 6 0.608 0.351 0.478- 12 1.49 11 1.50 1 1.64 2 1.65 7 0.267 0.509 0.664- 14 1.48 13 1.51 3 1.64 4 1.65 8 0.497 0.610 0.473- 16 1.47 17 1.52 2 1.67 4 1.75 9 0.344 0.134 0.664- 5 1.48 10 0.240 0.172 0.443- 5 1.48 11 0.634 0.378 0.333- 6 1.50 12 0.717 0.275 0.545- 6 1.49 13 0.143 0.575 0.718- 7 1.51 14 0.377 0.529 0.760- 7 1.48 15 0.415 0.769 0.468- 16 0.474 0.592 0.329- 8 1.47 17 0.601 0.721 0.469- 8 1.52 18 0.350 0.732 0.437- 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) 0.463666220 0.272687050 0.488690500 0.592025390 0.497464450 0.550486460 0.234463560 0.352150220 0.628648280 0.333834530 0.574175250 0.527926260 0.319597450 0.229591920 0.554447760 0.607850290 0.350646810 0.477754370 0.266864370 0.509115260 0.663598770 0.496614210 0.610020390 0.473337570 0.344406240 0.133923140 0.664175830 0.240119800 0.171938090 0.443125970 0.634475320 0.378215280 0.333068550 0.716512600 0.274873990 0.545407040 0.142635260 0.574720780 0.717622930 0.377123020 0.528710690 0.760092060 0.415216620 0.769474700 0.467532410 0.473741080 0.591877730 0.329481470 0.600833000 0.720972650 0.469013620 0.350107180 0.731959880 0.436648620 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) 0.46366622 0.27268705 0.48869050 0.59202539 0.49746445 0.55048646 0.23446356 0.35215022 0.62864828 0.33383453 0.57417525 0.52792626 0.31959745 0.22959192 0.55444776 0.60785029 0.35064681 0.47775437 0.26686437 0.50911526 0.66359877 0.49661421 0.61002039 0.47333757 0.34440624 0.13392314 0.66417583 0.24011980 0.17193809 0.44312597 0.63447532 0.37821528 0.33306855 0.71651260 0.27487399 0.54540704 0.14263526 0.57472078 0.71762293 0.37712302 0.52871069 0.76009206 0.41521662 0.76947470 0.46753241 0.47374108 0.59187773 0.32948147 0.60083300 0.72097265 0.46901362 0.35010718 0.73195988 0.43664862 position of ions in cartesian coordinates (Angst): 4.63666220 2.72687050 4.88690500 5.92025390 4.97464450 5.50486460 2.34463560 3.52150220 6.28648280 3.33834530 5.74175250 5.27926260 3.19597450 2.29591920 5.54447760 6.07850290 3.50646810 4.77754370 2.66864370 5.09115260 6.63598770 4.96614210 6.10020390 4.73337570 3.44406240 1.33923140 6.64175830 2.40119800 1.71938090 4.43125970 6.34475320 3.78215280 3.33068550 7.16512600 2.74873990 5.45407040 1.42635260 5.74720780 7.17622930 3.77123020 5.28710690 7.60092060 4.15216620 7.69474700 4.67532410 4.73741080 5.91877730 3.29481470 6.00833000 7.20972650 4.69013620 3.50107180 7.31959880 4.36648620 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4066 (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) : 0.3754834E+03 (-0.1433105E+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 = 1203.10770623 -Hartree energ DENC = -2994.52186397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85269787 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00039676 eigenvalues EBANDS = -266.68037969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.48337519 eV energy without entropy = 375.48297844 energy(sigma->0) = 375.48324294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3694408E+03 (-0.3568703E+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 = 1203.10770623 -Hartree energ DENC = -2994.52186397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85269787 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144979 eigenvalues EBANDS = -636.12218591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6.04262202 eV energy without entropy = 6.04117222 energy(sigma->0) = 6.04213875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1002599E+03 (-0.9985354E+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 = 1203.10770623 -Hartree energ DENC = -2994.52186397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85269787 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02749792 eigenvalues EBANDS = -736.40810973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.21725368 eV energy without entropy = -94.24475161 energy(sigma->0) = -94.22641966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4749620E+01 (-0.4729755E+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 = 1203.10770623 -Hartree energ DENC = -2994.52186397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85269787 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02399228 eigenvalues EBANDS = -741.15422367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.96687327 eV energy without entropy = -98.99086554 energy(sigma->0) = -98.97487069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9572684E-01 (-0.9567505E-01) number of electron 49.9999992 magnetization augmentation part 2.6632347 magnetization Broyden mixing: rms(total) = 0.22226E+01 rms(broyden)= 0.22217E+01 rms(prec ) = 0.27252E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -2994.52186397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85269787 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02400483 eigenvalues EBANDS = -741.24996307 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.06260011 eV energy without entropy = -99.08660494 energy(sigma->0) = -99.07060172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8386509E+01 (-0.2979786E+01) number of electron 49.9999995 magnetization augmentation part 2.0887965 magnetization Broyden mixing: rms(total) = 0.11600E+01 rms(broyden)= 0.11596E+01 rms(prec ) = 0.12936E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 1.1774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3095.76727770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.42676606 PAW double counting = 3110.44250856 -3048.75715145 entropy T*S EENTRO = 0.01537007 eigenvalues EBANDS = -636.77916432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67609135 eV energy without entropy = -90.69146142 energy(sigma->0) = -90.68121471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8252134E+00 (-0.1705545E+00) number of electron 49.9999994 magnetization augmentation part 2.0071709 magnetization Broyden mixing: rms(total) = 0.48179E+00 rms(broyden)= 0.48172E+00 rms(prec ) = 0.58992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 1.1159 1.4427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3121.86783839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.40416417 PAW double counting = 4729.16536366 -4667.55576991 entropy T*S EENTRO = 0.01655500 eigenvalues EBANDS = -611.75620989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.85087792 eV energy without entropy = -89.86743293 energy(sigma->0) = -89.85639626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3948038E+00 (-0.5861572E-01) number of electron 49.9999994 magnetization augmentation part 2.0313298 magnetization Broyden mixing: rms(total) = 0.15967E+00 rms(broyden)= 0.15965E+00 rms(prec ) = 0.22460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 2.1842 1.1047 1.1047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3138.56779246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.64751780 PAW double counting = 5487.66308761 -5426.04104635 entropy T*S EENTRO = 0.01839283 eigenvalues EBANDS = -595.91909097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.45607411 eV energy without entropy = -89.47446694 energy(sigma->0) = -89.46220506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9168658E-01 (-0.1283354E-01) number of electron 49.9999994 magnetization augmentation part 2.0311945 magnetization Broyden mixing: rms(total) = 0.44078E-01 rms(broyden)= 0.44057E-01 rms(prec ) = 0.90728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 2.3582 1.0810 1.0810 1.5027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3155.32764582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62921134 PAW double counting = 5775.71166435 -5714.14151267 entropy T*S EENTRO = 0.01797219 eigenvalues EBANDS = -579.99693436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36438753 eV energy without entropy = -89.38235972 energy(sigma->0) = -89.37037826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.1091776E-01 (-0.3852546E-02) number of electron 49.9999994 magnetization augmentation part 2.0220029 magnetization Broyden mixing: rms(total) = 0.30117E-01 rms(broyden)= 0.30107E-01 rms(prec ) = 0.57328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6439 2.4937 2.4937 0.9499 1.1410 1.1410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3164.25515180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97067073 PAW double counting = 5791.04608781 -5729.48564583 entropy T*S EENTRO = 0.01782435 eigenvalues EBANDS = -571.39011247 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.35346977 eV energy without entropy = -89.37129412 energy(sigma->0) = -89.35941122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3281255E-02 (-0.1039045E-02) number of electron 49.9999994 magnetization augmentation part 2.0279058 magnetization Broyden mixing: rms(total) = 0.15886E-01 rms(broyden)= 0.15877E-01 rms(prec ) = 0.32777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5525 2.6855 2.1785 1.0516 1.1280 1.1357 1.1357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3167.28741555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95434687 PAW double counting = 5711.06252053 -5649.46105840 entropy T*S EENTRO = 0.01837051 eigenvalues EBANDS = -568.38637242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.35675103 eV energy without entropy = -89.37512154 energy(sigma->0) = -89.36287453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1763755E-02 (-0.2963978E-03) number of electron 49.9999994 magnetization augmentation part 2.0250908 magnetization Broyden mixing: rms(total) = 0.93218E-02 rms(broyden)= 0.93188E-02 rms(prec ) = 0.22309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6505 3.1129 2.4799 1.7875 1.1033 1.1033 0.9656 1.0007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3169.75736956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04718598 PAW double counting = 5732.47443293 -5670.87716313 entropy T*S EENTRO = 0.01808217 eigenvalues EBANDS = -566.00654061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.35851478 eV energy without entropy = -89.37659695 energy(sigma->0) = -89.36454217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.4583511E-02 (-0.2795778E-03) number of electron 49.9999994 magnetization augmentation part 2.0268643 magnetization Broyden mixing: rms(total) = 0.89850E-02 rms(broyden)= 0.89813E-02 rms(prec ) = 0.14786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6637 3.3492 2.3498 2.3498 0.9384 1.1309 1.1309 1.0301 1.0301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3171.43643623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04029564 PAW double counting = 5715.12887535 -5653.51679502 entropy T*S EENTRO = 0.01806830 eigenvalues EBANDS = -564.33996377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36309830 eV energy without entropy = -89.38116659 energy(sigma->0) = -89.36912106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.2701470E-02 (-0.1011221E-03) number of electron 49.9999994 magnetization augmentation part 2.0257651 magnetization Broyden mixing: rms(total) = 0.34272E-02 rms(broyden)= 0.34238E-02 rms(prec ) = 0.78544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7597 4.6493 2.5963 2.2169 0.8951 1.0395 1.1419 1.1419 1.0781 1.0781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3172.31922352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06228308 PAW double counting = 5723.07972999 -5661.47143477 entropy T*S EENTRO = 0.01829632 eigenvalues EBANDS = -563.47830829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36579977 eV energy without entropy = -89.38409609 energy(sigma->0) = -89.37189854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2850940E-02 (-0.5204236E-04) number of electron 49.9999994 magnetization augmentation part 2.0253070 magnetization Broyden mixing: rms(total) = 0.37915E-02 rms(broyden)= 0.37900E-02 rms(prec ) = 0.60168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8462 5.7173 2.7339 2.2724 1.7024 1.1073 1.1073 0.9090 0.9090 1.0019 1.0019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3172.74963429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06018807 PAW double counting = 5723.92273453 -5662.31497082 entropy T*S EENTRO = 0.01829207 eigenvalues EBANDS = -563.04811769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36865071 eV energy without entropy = -89.38694278 energy(sigma->0) = -89.37474806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1957986E-02 (-0.2382435E-04) number of electron 49.9999994 magnetization augmentation part 2.0252609 magnetization Broyden mixing: rms(total) = 0.18561E-02 rms(broyden)= 0.18554E-02 rms(prec ) = 0.30482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9566 6.5238 3.0998 2.5309 1.9356 1.0527 1.0527 1.1398 1.1398 1.1787 0.9012 0.9674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3172.85927716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05715331 PAW double counting = 5726.88604739 -5665.27885106 entropy T*S EENTRO = 0.01823383 eigenvalues EBANDS = -562.93677243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37060869 eV energy without entropy = -89.38884252 energy(sigma->0) = -89.37668663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1143465E-02 (-0.2373569E-04) number of electron 49.9999994 magnetization augmentation part 2.0259545 magnetization Broyden mixing: rms(total) = 0.19635E-02 rms(broyden)= 0.19623E-02 rms(prec ) = 0.25567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0195 7.0497 3.6182 2.5411 2.2195 1.5854 1.0592 1.0592 1.1150 1.1150 0.9010 0.9856 0.9856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3172.78605897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04993028 PAW double counting = 5725.73318654 -5664.12489453 entropy T*S EENTRO = 0.01821452 eigenvalues EBANDS = -563.00498742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37175216 eV energy without entropy = -89.38996668 energy(sigma->0) = -89.37782366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2930736E-03 (-0.3944569E-05) number of electron 49.9999994 magnetization augmentation part 2.0257192 magnetization Broyden mixing: rms(total) = 0.74369E-03 rms(broyden)= 0.74329E-03 rms(prec ) = 0.96881E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9955 7.2704 3.8960 2.5911 2.2195 1.5893 1.0935 1.0935 1.0910 1.0910 1.1006 1.1006 0.9379 0.8666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3172.78484781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04986550 PAW double counting = 5725.08557520 -5663.47763273 entropy T*S EENTRO = 0.01824394 eigenvalues EBANDS = -563.00610675 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37204523 eV energy without entropy = -89.39028917 energy(sigma->0) = -89.37812654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9200610E-04 (-0.1696798E-05) number of electron 49.9999994 magnetization augmentation part 2.0257270 magnetization Broyden mixing: rms(total) = 0.24476E-03 rms(broyden)= 0.24398E-03 rms(prec ) = 0.40663E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0424 7.6689 4.3802 2.6576 2.4437 1.8665 1.0870 1.0870 1.1186 1.1186 1.1638 1.1638 1.0051 0.9588 0.8745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3172.77147406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04943879 PAW double counting = 5725.38844646 -5663.78026410 entropy T*S EENTRO = 0.01825615 eigenvalues EBANDS = -563.01939791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37213724 eV energy without entropy = -89.39039338 energy(sigma->0) = -89.37822262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.6975891E-04 (-0.8377767E-06) number of electron 49.9999994 magnetization augmentation part 2.0256546 magnetization Broyden mixing: rms(total) = 0.30206E-03 rms(broyden)= 0.30194E-03 rms(prec ) = 0.39621E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0106 7.8162 4.5113 2.7503 2.5453 1.8038 1.1204 1.1204 1.1036 1.1036 1.2716 1.1372 1.1372 0.9316 0.9316 0.8756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3172.76629403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04958414 PAW double counting = 5725.34427665 -5663.73619413 entropy T*S EENTRO = 0.01825561 eigenvalues EBANDS = -563.02469267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37220699 eV energy without entropy = -89.39046261 energy(sigma->0) = -89.37829220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1512508E-04 (-0.1525994E-06) number of electron 49.9999994 magnetization augmentation part 2.0256340 magnetization Broyden mixing: rms(total) = 0.23803E-03 rms(broyden)= 0.23802E-03 rms(prec ) = 0.30602E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0395 7.9250 4.7650 2.7242 2.7242 1.8610 1.8610 1.0932 1.0932 1.3281 1.3281 1.1233 1.1233 0.9593 0.9593 0.8991 0.8643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3172.76595159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04954361 PAW double counting = 5725.17586004 -5663.56776751 entropy T*S EENTRO = 0.01825096 eigenvalues EBANDS = -563.02501506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37222212 eV energy without entropy = -89.39047308 energy(sigma->0) = -89.37830577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.1550249E-04 (-0.3390448E-06) number of electron 49.9999994 magnetization augmentation part 2.0256530 magnetization Broyden mixing: rms(total) = 0.16153E-03 rms(broyden)= 0.16137E-03 rms(prec ) = 0.20801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9777 7.9584 4.8019 2.9068 2.5633 2.1364 1.7649 1.1373 1.1373 1.0732 1.0732 1.1087 1.1087 1.0512 1.0512 0.9410 0.9410 0.8669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3172.76396468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04942888 PAW double counting = 5725.02915147 -5663.42103264 entropy T*S EENTRO = 0.01824382 eigenvalues EBANDS = -563.02692190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37223762 eV energy without entropy = -89.39048144 energy(sigma->0) = -89.37831889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.6035330E-06 (-0.6797921E-07) number of electron 49.9999994 magnetization augmentation part 2.0256530 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1203.10770623 -Hartree energ DENC = -3172.76462302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04947841 PAW double counting = 5725.10791326 -5663.49981481 entropy T*S EENTRO = 0.01824701 eigenvalues EBANDS = -563.02629650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37223823 eV energy without entropy = -89.39048524 energy(sigma->0) = -89.37832056 -------------------------------------------------------------------------------------------------------- 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 -79.7176 2 -79.5266 3 -79.6309 4 -79.3414 5 -93.1441 6 -93.0818 7 -92.9792 8 -93.3556 9 -39.5874 10 -39.7245 11 -39.5637 12 -39.7867 13 -39.7940 14 -39.4424 15 -41.7534 16 -39.5651 17 -39.6620 18 -41.8017 E-fermi : -5.5875 XC(G=0): -2.5443 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2460 2.00000 2 -23.7461 2.00000 3 -23.5631 2.00000 4 -23.0175 2.00000 5 -14.2223 2.00000 6 -13.5260 2.00000 7 -12.6569 2.00000 8 -11.3915 2.00000 9 -10.5765 2.00000 10 -10.1064 2.00000 11 -9.7404 2.00000 12 -9.4143 2.00000 13 -9.0402 2.00000 14 -8.6292 2.00000 15 -8.4908 2.00000 16 -8.1745 2.00000 17 -7.8781 2.00000 18 -7.7082 2.00000 19 -7.2584 2.00000 20 -7.0514 2.00000 21 -6.6689 2.00000 22 -6.4128 2.00000 23 -6.2785 2.00001 24 -5.9553 2.02597 25 -5.7451 1.97375 26 -0.3053 -0.00000 27 0.0929 0.00000 28 0.4609 0.00000 29 0.4947 0.00000 30 0.7766 0.00000 31 1.0230 0.00000 32 1.3242 0.00000 33 1.5693 0.00000 34 1.6777 0.00000 35 1.8378 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2464 2.00000 2 -23.7466 2.00000 3 -23.5635 2.00000 4 -23.0180 2.00000 5 -14.2224 2.00000 6 -13.5263 2.00000 7 -12.6572 2.00000 8 -11.3916 2.00000 9 -10.5766 2.00000 10 -10.1067 2.00000 11 -9.7409 2.00000 12 -9.4127 2.00000 13 -9.0459 2.00000 14 -8.6304 2.00000 15 -8.4913 2.00000 16 -8.1716 2.00000 17 -7.8792 2.00000 18 -7.7090 2.00000 19 -7.2584 2.00000 20 -7.0522 2.00000 21 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0.560E+01 0.423E+01 0.420E+01 -.282E-03 -.351E-03 -.747E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.63666 2.72687 4.88690 -0.038103 -0.112732 0.026298 5.92025 4.97464 5.50486 -0.131797 -0.087673 -0.078555 2.34464 3.52150 6.28648 0.139744 -0.362273 -0.219417 3.33835 5.74175 5.27926 0.868699 0.042179 0.216410 3.19597 2.29592 5.54448 -0.086954 0.108776 0.264556 6.07850 3.50647 4.77754 -0.021349 -0.230030 -0.100455 2.66864 5.09115 6.63599 0.455135 0.162318 0.085819 4.96614 6.10020 4.73338 -0.483130 -0.443043 -0.097004 3.44406 1.33923 6.64176 0.062338 -0.287122 0.049336 2.40120 1.71938 4.43126 -0.124841 0.055462 0.040833 6.34475 3.78215 3.33069 0.062857 -0.276591 0.089587 7.16513 2.74874 5.45407 -0.069857 -0.024797 -0.018330 1.42635 5.74721 7.17623 0.156995 -0.128177 -0.448802 3.77123 5.28711 7.60092 0.006649 -0.266943 0.541048 4.15217 7.69475 4.67532 -1.093488 0.873211 -0.857088 4.73741 5.91878 3.29481 0.117418 -0.365907 -0.397364 6.00833 7.20973 4.69014 -0.617615 0.126583 0.696351 3.50107 7.31960 4.36649 0.797299 1.216759 0.206776 ----------------------------------------------------------------------------------- total drift: -0.047274 -0.024819 0.020899 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.3722382256 eV energy without entropy= -89.3904852372 energy(sigma->0) = -89.37832056 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.981 0.004 4.218 2 1.251 2.942 0.008 4.201 3 1.241 2.957 0.006 4.203 4 1.246 2.935 0.006 4.187 5 0.672 0.949 0.300 1.921 6 0.676 0.961 0.306 1.944 7 0.674 0.966 0.306 1.945 8 0.663 0.919 0.287 1.870 9 0.154 0.001 0.000 0.155 10 0.152 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.149 0.001 0.000 0.150 14 0.154 0.001 0.000 0.155 15 0.156 0.001 0.000 0.158 16 0.155 0.001 0.000 0.156 17 0.147 0.001 0.000 0.148 18 0.142 0.002 0.000 0.144 -------------------------------------------------- tot 9.17 15.62 1.22 26.01 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 155.979 User time (sec): 155.095 System time (sec): 0.884 Elapsed time (sec): 156.171 Maximum memory used (kb): 889660. Average memory used (kb): N/A Minor page faults: 170726 Major page faults: 0 Voluntary context switches: 2274