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 09:28:45 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 0.469 0.252 0.488- 5 1.64 6 1.65 2 0.586 0.491 0.534- 6 1.64 8 1.66 3 0.251 0.353 0.632- 7 1.64 5 1.65 4 0.330 0.573 0.514- 7 1.65 8 1.77 5 0.324 0.225 0.559- 9 1.48 10 1.48 1 1.64 3 1.65 6 0.608 0.340 0.473- 12 1.48 11 1.50 2 1.64 1 1.65 7 0.274 0.514 0.658- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.495 0.611 0.463- 16 1.46 17 1.52 2 1.66 4 1.77 9 0.342 0.124 0.667- 5 1.48 10 0.239 0.174 0.449- 5 1.48 11 0.638 0.354 0.326- 6 1.50 12 0.717 0.275 0.549- 6 1.48 13 0.146 0.568 0.714- 7 1.49 14 0.380 0.554 0.754- 7 1.49 15 0.403 0.785 0.492- 16 0.474 0.608 0.319- 8 1.46 17 0.596 0.724 0.473- 8 1.52 18 0.339 0.745 0.467- 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) 0.469021550 0.252252800 0.488247070 0.585951160 0.491412280 0.533771460 0.251379250 0.353497560 0.632030490 0.329520020 0.573160380 0.514140530 0.323568280 0.224542340 0.559374750 0.608378430 0.340219890 0.473089870 0.273568800 0.513978910 0.658008300 0.494677190 0.611055270 0.463196570 0.341500320 0.124096350 0.666612490 0.238792520 0.174347700 0.448564710 0.638200930 0.354077600 0.326370410 0.717384090 0.275337020 0.549461340 0.145869930 0.567969400 0.713935760 0.380066700 0.554116130 0.753591240 0.403443870 0.785463490 0.492172530 0.473715020 0.608143880 0.318818640 0.596151190 0.724204120 0.472867780 0.338896820 0.744643090 0.466804380 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) 0.46902155 0.25225280 0.48824707 0.58595116 0.49141228 0.53377146 0.25137925 0.35349756 0.63203049 0.32952002 0.57316038 0.51414053 0.32356828 0.22454234 0.55937475 0.60837843 0.34021989 0.47308987 0.27356880 0.51397891 0.65800830 0.49467719 0.61105527 0.46319657 0.34150032 0.12409635 0.66661249 0.23879252 0.17434770 0.44856471 0.63820093 0.35407760 0.32637041 0.71738409 0.27533702 0.54946134 0.14586993 0.56796940 0.71393576 0.38006670 0.55411613 0.75359124 0.40344387 0.78546349 0.49217253 0.47371502 0.60814388 0.31881864 0.59615119 0.72420412 0.47286778 0.33889682 0.74464309 0.46680438 position of ions in cartesian coordinates (Angst): 4.69021550 2.52252800 4.88247070 5.85951160 4.91412280 5.33771460 2.51379250 3.53497560 6.32030490 3.29520020 5.73160380 5.14140530 3.23568280 2.24542340 5.59374750 6.08378430 3.40219890 4.73089870 2.73568800 5.13978910 6.58008300 4.94677190 6.11055270 4.63196570 3.41500320 1.24096350 6.66612490 2.38792520 1.74347700 4.48564710 6.38200930 3.54077600 3.26370410 7.17384090 2.75337020 5.49461340 1.45869930 5.67969400 7.13935760 3.80066700 5.54116130 7.53591240 4.03443870 7.85463490 4.92172530 4.73715020 6.08143880 3.18818640 5.96151190 7.24204120 4.72867780 3.38896820 7.44643090 4.66804380 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1349 Maximum index for augmentation-charges 4067 (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) : 0.3737440E+03 (-0.1431750E+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 = 1176.37330166 -Hartree energ DENC = -2969.85513923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63009007 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00693022 eigenvalues EBANDS = -266.13599982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.74400088 eV energy without entropy = 373.73707067 energy(sigma->0) = 373.74169081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3679936E+03 (-0.3555109E+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 = 1176.37330166 -Hartree energ DENC = -2969.85513923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63009007 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145220 eigenvalues EBANDS = -634.12409254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.75043015 eV energy without entropy = 5.74897795 energy(sigma->0) = 5.74994609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003788E+03 (-0.9995755E+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 = 1176.37330166 -Hartree energ DENC = -2969.85513923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63009007 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02685533 eigenvalues EBANDS = -734.52826343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.62833761 eV energy without entropy = -94.65519294 energy(sigma->0) = -94.63728939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4590313E+01 (-0.4573810E+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 = 1176.37330166 -Hartree energ DENC = -2969.85513923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63009007 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02825388 eigenvalues EBANDS = -739.11997473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.21865036 eV energy without entropy = -99.24690424 energy(sigma->0) = -99.22806832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9274707E-01 (-0.9269286E-01) number of electron 49.9999964 magnetization augmentation part 2.6642986 magnetization Broyden mixing: rms(total) = 0.22200E+01 rms(broyden)= 0.22191E+01 rms(prec ) = 0.27226E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -2969.85513923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63009007 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02825248 eigenvalues EBANDS = -739.21272041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.31139743 eV energy without entropy = -99.33964992 energy(sigma->0) = -99.32081493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8386618E+01 (-0.2959960E+01) number of electron 49.9999965 magnetization augmentation part 2.0879705 magnetization Broyden mixing: rms(total) = 0.11596E+01 rms(broyden)= 0.11593E+01 rms(prec ) = 0.12921E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1757 1.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3070.20257099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.23506146 PAW double counting = 3097.28456740 -3035.59290701 entropy T*S EENTRO = 0.01435165 eigenvalues EBANDS = -635.67173483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92477946 eV energy without entropy = -90.93913112 energy(sigma->0) = -90.92956335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8208800E+00 (-0.1666017E+00) number of electron 49.9999965 magnetization augmentation part 2.0065735 magnetization Broyden mixing: rms(total) = 0.48059E+00 rms(broyden)= 0.48052E+00 rms(prec ) = 0.58685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 1.1113 1.4386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3095.55797262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.22702935 PAW double counting = 4698.42755828 -4636.80877633 entropy T*S EENTRO = 0.01444149 eigenvalues EBANDS = -611.41463252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10389949 eV energy without entropy = -90.11834098 energy(sigma->0) = -90.10871332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3815409E+00 (-0.5862817E-01) number of electron 49.9999966 magnetization augmentation part 2.0304153 magnetization Broyden mixing: rms(total) = 0.16052E+00 rms(broyden)= 0.16051E+00 rms(prec ) = 0.22290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4610 2.1750 1.1039 1.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3111.72623250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47801392 PAW double counting = 5438.88378672 -5377.25364741 entropy T*S EENTRO = 0.01404745 eigenvalues EBANDS = -596.12677965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72235862 eV energy without entropy = -89.73640607 energy(sigma->0) = -89.72704111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8667777E-01 (-0.1228851E-01) number of electron 49.9999966 magnetization augmentation part 2.0299339 magnetization Broyden mixing: rms(total) = 0.43756E-01 rms(broyden)= 0.43735E-01 rms(prec ) = 0.88311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 2.3804 1.0789 1.0789 1.5249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3128.12425503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45777568 PAW double counting = 5717.03583417 -5655.45948976 entropy T*S EENTRO = 0.01396084 eigenvalues EBANDS = -580.56795960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.63568085 eV energy without entropy = -89.64964168 energy(sigma->0) = -89.64033446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1010780E-01 (-0.3858071E-02) number of electron 49.9999967 magnetization augmentation part 2.0207420 magnetization Broyden mixing: rms(total) = 0.30204E-01 rms(broyden)= 0.30194E-01 rms(prec ) = 0.56140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6467 2.4831 2.4831 0.9641 1.1515 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3136.94081033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80302588 PAW double counting = 5735.96080378 -5674.39506153 entropy T*S EENTRO = 0.01391551 eigenvalues EBANDS = -572.07589921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.62557305 eV energy without entropy = -89.63948856 energy(sigma->0) = -89.63021155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4177511E-02 (-0.1255592E-02) number of electron 49.9999966 magnetization augmentation part 2.0283782 magnetization Broyden mixing: rms(total) = 0.18145E-01 rms(broyden)= 0.18135E-01 rms(prec ) = 0.34068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5319 2.6404 2.1861 1.0692 1.0692 1.1131 1.1131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3139.47003860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75981028 PAW double counting = 5651.06210161 -5589.45284687 entropy T*S EENTRO = 0.01385111 eigenvalues EBANDS = -569.55108094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.62975056 eV energy without entropy = -89.64360167 energy(sigma->0) = -89.63436760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9942188E-03 (-0.3481238E-03) number of electron 49.9999966 magnetization augmentation part 2.0249629 magnetization Broyden mixing: rms(total) = 0.97763E-02 rms(broyden)= 0.97731E-02 rms(prec ) = 0.22922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6263 3.0060 2.5334 1.4704 0.9482 1.2359 1.0951 1.0951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3141.82317953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86026178 PAW double counting = 5677.53339782 -5615.93154972 entropy T*S EENTRO = 0.01387965 eigenvalues EBANDS = -567.29200763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.63074478 eV energy without entropy = -89.64462443 energy(sigma->0) = -89.63537133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4633873E-02 (-0.3052307E-03) number of electron 49.9999966 magnetization augmentation part 2.0254013 magnetization Broyden mixing: rms(total) = 0.86588E-02 rms(broyden)= 0.86539E-02 rms(prec ) = 0.14449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6485 3.2768 2.3568 2.3568 0.9394 1.1324 1.1324 0.9968 0.9968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3143.75844504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86433611 PAW double counting = 5664.93656617 -5603.32011740 entropy T*S EENTRO = 0.01393072 eigenvalues EBANDS = -565.38010208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.63537865 eV energy without entropy = -89.64930938 energy(sigma->0) = -89.64002223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1968433E-02 (-0.5781651E-04) number of electron 49.9999966 magnetization augmentation part 2.0252617 magnetization Broyden mixing: rms(total) = 0.38779E-02 rms(broyden)= 0.38767E-02 rms(prec ) = 0.82459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8041 4.8766 2.6359 2.1872 0.9287 1.1375 1.1519 1.1519 1.0834 1.0834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3144.56802397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88449480 PAW double counting = 5670.75496221 -5609.14051941 entropy T*S EENTRO = 0.01387169 eigenvalues EBANDS = -564.59058526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.63734709 eV energy without entropy = -89.65121877 energy(sigma->0) = -89.64197098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.3293293E-02 (-0.7759896E-04) number of electron 49.9999966 magnetization augmentation part 2.0242610 magnetization Broyden mixing: rms(total) = 0.37891E-02 rms(broyden)= 0.37859E-02 rms(prec ) = 0.58508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8460 5.6359 2.7615 2.1845 1.7333 0.9313 0.9313 1.1027 1.1027 1.0384 1.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3145.16504656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88739706 PAW double counting = 5672.53287505 -5610.92078485 entropy T*S EENTRO = 0.01385287 eigenvalues EBANDS = -563.99738681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64064038 eV energy without entropy = -89.65449325 energy(sigma->0) = -89.64525800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.1750421E-02 (-0.2472230E-04) number of electron 49.9999966 magnetization augmentation part 2.0246524 magnetization Broyden mixing: rms(total) = 0.12387E-02 rms(broyden)= 0.12375E-02 rms(prec ) = 0.24274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9330 6.3770 2.9090 2.6224 1.7989 1.0816 1.0816 1.1250 1.1250 1.2637 0.9338 0.9448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3145.20322245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88068979 PAW double counting = 5672.78562335 -5611.17275689 entropy T*S EENTRO = 0.01388887 eigenvalues EBANDS = -563.95506632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64239080 eV energy without entropy = -89.65627967 energy(sigma->0) = -89.64702042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9605383E-03 (-0.1705479E-04) number of electron 49.9999966 magnetization augmentation part 2.0247703 magnetization Broyden mixing: rms(total) = 0.19859E-02 rms(broyden)= 0.19849E-02 rms(prec ) = 0.26094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9622 7.0133 3.3725 2.5191 2.1060 1.4064 1.0419 1.0419 1.0963 1.0963 0.9161 0.9680 0.9680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3145.22006053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87949131 PAW double counting = 5673.46390137 -5611.85117621 entropy T*S EENTRO = 0.01388567 eigenvalues EBANDS = -563.93784580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64335134 eV energy without entropy = -89.65723701 energy(sigma->0) = -89.64797990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2567128E-03 (-0.2510996E-05) number of electron 49.9999966 magnetization augmentation part 2.0248716 magnetization Broyden mixing: rms(total) = 0.11323E-02 rms(broyden)= 0.11322E-02 rms(prec ) = 0.14912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9871 7.3481 3.7836 2.6497 2.0543 1.5812 1.0926 1.0926 0.9207 0.9207 1.1124 1.1124 1.0818 1.0818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3145.16949877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87621161 PAW double counting = 5672.09676186 -5610.48372122 entropy T*S EENTRO = 0.01387770 eigenvalues EBANDS = -563.98569209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64360805 eV energy without entropy = -89.65748575 energy(sigma->0) = -89.64823395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1394172E-03 (-0.3984998E-05) number of electron 49.9999966 magnetization augmentation part 2.0247260 magnetization Broyden mixing: rms(total) = 0.48656E-03 rms(broyden)= 0.48504E-03 rms(prec ) = 0.67893E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0047 7.5714 4.2347 2.6514 2.3308 1.6973 1.1207 1.1207 1.1229 1.1229 1.1083 1.1083 0.9430 0.9667 0.9667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3145.17789244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87710935 PAW double counting = 5672.38466962 -5610.77176066 entropy T*S EENTRO = 0.01387604 eigenvalues EBANDS = -563.97820223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64374747 eV energy without entropy = -89.65762351 energy(sigma->0) = -89.64837282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.7526233E-04 (-0.7008167E-06) number of electron 49.9999966 magnetization augmentation part 2.0247093 magnetization Broyden mixing: rms(total) = 0.20446E-03 rms(broyden)= 0.20436E-03 rms(prec ) = 0.29286E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0173 7.8337 4.5160 2.7649 2.5848 1.8564 1.0902 1.0902 1.0618 1.0618 1.3262 1.1208 1.1208 0.9358 0.9358 0.9596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3145.15158806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87598633 PAW double counting = 5671.92782633 -5610.31470117 entropy T*S EENTRO = 0.01388082 eigenvalues EBANDS = -564.00367984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64382273 eV energy without entropy = -89.65770355 energy(sigma->0) = -89.64844967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2512297E-04 (-0.3090303E-06) number of electron 49.9999966 magnetization augmentation part 2.0246949 magnetization Broyden mixing: rms(total) = 0.18283E-03 rms(broyden)= 0.18280E-03 rms(prec ) = 0.23815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0394 7.9415 4.7830 2.7676 2.7027 2.0992 1.7138 1.1547 1.1547 1.1554 1.1554 1.1160 1.1160 0.9769 0.9769 0.9087 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3145.15300982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87623853 PAW double counting = 5671.89545497 -5610.28234788 entropy T*S EENTRO = 0.01387783 eigenvalues EBANDS = -564.00251435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64384785 eV energy without entropy = -89.65772568 energy(sigma->0) = -89.64847380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1171124E-04 (-0.1894393E-06) number of electron 49.9999966 magnetization augmentation part 2.0246946 magnetization Broyden mixing: rms(total) = 0.18673E-03 rms(broyden)= 0.18669E-03 rms(prec ) = 0.23596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0196 7.9876 4.9647 3.0899 2.6556 2.3307 1.8326 1.1221 1.1221 1.1361 1.1361 1.1136 1.1136 1.0462 1.0462 0.9041 0.9041 0.8290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3145.15736559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87649235 PAW double counting = 5671.91569459 -5610.30264315 entropy T*S EENTRO = 0.01387485 eigenvalues EBANDS = -563.99836548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64385957 eV energy without entropy = -89.65773442 energy(sigma->0) = -89.64848452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1520936E-05 (-0.6310570E-07) number of electron 49.9999966 magnetization augmentation part 2.0246946 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.37330166 -Hartree energ DENC = -3145.15637679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87640121 PAW double counting = 5671.85351646 -5610.24043752 entropy T*S EENTRO = 0.01387686 eigenvalues EBANDS = -563.99929416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64386109 eV energy without entropy = -89.65773794 energy(sigma->0) = -89.64848670 -------------------------------------------------------------------------------------------------------- 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 -79.6693 2 -79.7107 3 -79.7044 4 -79.3893 5 -93.0687 6 -93.1588 7 -93.0607 8 -93.4748 9 -39.5656 10 -39.5654 11 -39.6389 12 -39.8200 13 -39.7821 14 -39.5333 15 -41.0593 16 -39.7876 17 -39.6575 18 -41.3632 E-fermi : -5.6014 XC(G=0): -2.5537 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2746 2.00000 2 -23.8344 2.00000 3 -23.5712 2.00000 4 -23.0595 2.00000 5 -14.1215 2.00000 6 -13.1771 2.00000 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0.609E+01 0.807E+01 0.699E+01 -.617E-03 -.133E-03 -.690E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69022 2.52253 4.88247 0.354295 0.320642 0.100186 5.85951 4.91412 5.33771 -0.125989 -0.020029 -0.226344 2.51379 3.53498 6.32030 0.123165 -0.132755 0.204879 3.29520 5.73160 5.14141 1.154866 -0.177916 0.047588 3.23568 2.24542 5.59375 -0.027044 -0.271396 -0.085679 6.08378 3.40220 4.73090 -0.318849 -0.403785 -0.225940 2.73569 5.13979 6.58008 0.329064 0.052761 -0.033158 4.94677 6.11055 4.63197 -0.662694 -0.204407 0.264757 3.41500 1.24096 6.66612 0.039978 -0.155298 0.075506 2.38793 1.74348 4.48565 -0.201587 0.024986 0.046363 6.38201 3.54078 3.26370 -0.004760 -0.155767 0.225043 7.17384 2.75337 5.49461 0.056758 -0.037955 0.025601 1.45870 5.67969 7.13936 -0.009661 0.014627 -0.466244 3.80067 5.54116 7.53591 0.083188 -0.354900 0.324680 4.03444 7.85463 4.92173 -0.910870 0.550433 -0.640420 4.73715 6.08144 3.18819 -0.038778 -0.321603 -0.549156 5.96151 7.24204 4.72868 -0.651234 -0.068636 0.670488 3.38897 7.44643 4.66804 0.810152 1.340995 0.241848 ----------------------------------------------------------------------------------- total drift: -0.016568 -0.037567 -0.011324 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.6438610862 eV energy without entropy= -89.6577379416 energy(sigma->0) = -89.64848670 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.971 0.005 4.211 2 1.247 2.949 0.007 4.203 3 1.238 2.969 0.005 4.212 4 1.249 2.924 0.006 4.179 5 0.673 0.956 0.308 1.936 6 0.675 0.955 0.301 1.930 7 0.673 0.963 0.302 1.938 8 0.668 0.907 0.268 1.843 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.150 0.001 0.000 0.151 12 0.152 0.001 0.000 0.153 13 0.150 0.001 0.000 0.151 14 0.153 0.001 0.000 0.154 15 0.155 0.001 0.000 0.157 16 0.156 0.001 0.000 0.156 17 0.147 0.001 0.000 0.148 18 0.144 0.002 0.000 0.145 -------------------------------------------------- tot 9.17 15.60 1.20 25.98 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 162.125 User time (sec): 161.245 System time (sec): 0.880 Elapsed time (sec): 162.346 Maximum memory used (kb): 896976. Average memory used (kb): N/A Minor page faults: 139615 Major page faults: 0 Voluntary context switches: 3909