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 03:59:55 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.465 0.253 0.477- 6 1.63 5 1.64 2 0.556 0.477 0.354- 8 1.64 6 1.64 3 0.325 0.378 0.670- 7 1.64 5 1.64 4 0.267 0.643 0.629- 18 0.97 7 1.65 5 0.327 0.251 0.566- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.598 0.335 0.428- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.257 0.514 0.732- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.537 0.639 0.364- 15 1.48 16 1.49 17 1.50 2 1.64 9 0.326 0.125 0.644- 5 1.48 10 0.211 0.260 0.473- 5 1.49 11 0.667 0.252 0.327- 6 1.48 12 0.684 0.366 0.545- 6 1.49 13 0.111 0.493 0.751- 7 1.48 14 0.328 0.540 0.860- 7 1.49 15 0.399 0.675 0.323- 8 1.48 16 0.637 0.707 0.276- 8 1.49 17 0.559 0.686 0.505- 8 1.50 18 0.355 0.679 0.609- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.465267780 0.252715170 0.476586700 0.556142190 0.476647460 0.354230240 0.325258190 0.377698160 0.670238040 0.267202840 0.642555500 0.628634660 0.327302020 0.250990180 0.565799410 0.597532710 0.335330770 0.427525640 0.257025670 0.513712380 0.731719240 0.537208910 0.639405690 0.363846360 0.325600060 0.124794520 0.643843010 0.211256990 0.259843550 0.473499970 0.667381930 0.251760200 0.327080360 0.683952250 0.366156970 0.544778980 0.111329430 0.493328070 0.750508650 0.328451860 0.540350960 0.859514290 0.398828540 0.674632300 0.323350030 0.636697600 0.707182170 0.275898470 0.558600420 0.686300100 0.505024510 0.355046590 0.679113720 0.608979360 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) 0.46526778 0.25271517 0.47658670 0.55614219 0.47664746 0.35423024 0.32525819 0.37769816 0.67023804 0.26720284 0.64255550 0.62863466 0.32730202 0.25099018 0.56579941 0.59753271 0.33533077 0.42752564 0.25702567 0.51371238 0.73171924 0.53720891 0.63940569 0.36384636 0.32560006 0.12479452 0.64384301 0.21125699 0.25984355 0.47349997 0.66738193 0.25176020 0.32708036 0.68395225 0.36615697 0.54477898 0.11132943 0.49332807 0.75050865 0.32845186 0.54035096 0.85951429 0.39882854 0.67463230 0.32335003 0.63669760 0.70718217 0.27589847 0.55860042 0.68630010 0.50502451 0.35504659 0.67911372 0.60897936 position of ions in cartesian coordinates (Angst): 4.65267780 2.52715170 4.76586700 5.56142190 4.76647460 3.54230240 3.25258190 3.77698160 6.70238040 2.67202840 6.42555500 6.28634660 3.27302020 2.50990180 5.65799410 5.97532710 3.35330770 4.27525640 2.57025670 5.13712380 7.31719240 5.37208910 6.39405690 3.63846360 3.25600060 1.24794520 6.43843010 2.11256990 2.59843550 4.73499970 6.67381930 2.51760200 3.27080360 6.83952250 3.66156970 5.44778980 1.11329430 4.93328070 7.50508650 3.28451860 5.40350960 8.59514290 3.98828540 6.74632300 3.23350030 6.36697600 7.07182170 2.75898470 5.58600420 6.86300100 5.05024510 3.55046590 6.79113720 6.08979360 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 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 : 624 total energy-change (2. order) : 0.3660430E+03 (-0.1430140E+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 = 843.62431091 -Hartree energ DENC = -2637.63015590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88001868 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00104068 eigenvalues EBANDS = -272.55705159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.04298077 eV energy without entropy = 366.04194009 energy(sigma->0) = 366.04263388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3628352E+03 (-0.3499376E+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 = 843.62431091 -Hartree energ DENC = -2637.63015590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88001868 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00319832 eigenvalues EBANDS = -635.39445246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.20773754 eV energy without entropy = 3.20453922 energy(sigma->0) = 3.20667144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9881573E+02 (-0.9846935E+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 = 843.62431091 -Hartree energ DENC = -2637.63015590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88001868 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02316910 eigenvalues EBANDS = -734.23015266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.60799188 eV energy without entropy = -95.63116098 energy(sigma->0) = -95.61571491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4628749E+01 (-0.4617389E+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 = 843.62431091 -Hartree energ DENC = -2637.63015590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88001868 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03055239 eigenvalues EBANDS = -738.86628467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23674060 eV energy without entropy = -100.26729299 energy(sigma->0) = -100.24692473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9267860E-01 (-0.9262980E-01) number of electron 49.9999894 magnetization augmentation part 2.6722397 magnetization Broyden mixing: rms(total) = 0.22259E+01 rms(broyden)= 0.22249E+01 rms(prec ) = 0.27356E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2637.63015590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88001868 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03015385 eigenvalues EBANDS = -738.95856473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32941920 eV energy without entropy = -100.35957305 energy(sigma->0) = -100.33947048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8642349E+01 (-0.3095974E+01) number of electron 49.9999911 magnetization augmentation part 2.1091657 magnetization Broyden mixing: rms(total) = 0.11683E+01 rms(broyden)= 0.11680E+01 rms(prec ) = 0.13007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1710 1.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2740.55434617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65723965 PAW double counting = 3111.17884813 -3049.59514932 entropy T*S EENTRO = 0.02843868 eigenvalues EBANDS = -632.66156364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68707058 eV energy without entropy = -91.71550926 energy(sigma->0) = -91.69655014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8093864E+00 (-0.1829961E+00) number of electron 49.9999913 magnetization augmentation part 2.0225978 magnetization Broyden mixing: rms(total) = 0.48442E+00 rms(broyden)= 0.48435E+00 rms(prec ) = 0.58913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 1.1389 1.3968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2766.76260439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75796058 PAW double counting = 4744.22669105 -4682.75536609 entropy T*S EENTRO = 0.02802711 eigenvalues EBANDS = -607.63185458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87768421 eV energy without entropy = -90.90571132 energy(sigma->0) = -90.88702658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3753902E+00 (-0.5534475E-01) number of electron 49.9999912 magnetization augmentation part 2.0450584 magnetization Broyden mixing: rms(total) = 0.16641E+00 rms(broyden)= 0.16639E+00 rms(prec ) = 0.22522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 2.1945 1.1039 1.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2781.70854011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00540621 PAW double counting = 5472.32760907 -5410.85883817 entropy T*S EENTRO = 0.02445301 eigenvalues EBANDS = -593.55184611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50229400 eV energy without entropy = -90.52674701 energy(sigma->0) = -90.51044501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8119857E-01 (-0.1281897E-01) number of electron 49.9999912 magnetization augmentation part 2.0487712 magnetization Broyden mixing: rms(total) = 0.42494E-01 rms(broyden)= 0.42472E-01 rms(prec ) = 0.83330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5228 2.3812 1.1148 1.1148 1.4806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2797.24219463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01314008 PAW double counting = 5773.08601900 -5711.67142405 entropy T*S EENTRO = 0.02290946 eigenvalues EBANDS = -578.88900739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42109543 eV energy without entropy = -90.44400489 energy(sigma->0) = -90.42873192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4437267E-02 (-0.4758349E-02) number of electron 49.9999913 magnetization augmentation part 2.0379985 magnetization Broyden mixing: rms(total) = 0.32888E-01 rms(broyden)= 0.32873E-01 rms(prec ) = 0.55078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5184 2.1951 2.1951 0.9306 1.1357 1.1357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2805.49989502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37301283 PAW double counting = 5811.76517576 -5750.36660684 entropy T*S EENTRO = 0.02206819 eigenvalues EBANDS = -570.96987518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41665816 eV energy without entropy = -90.43872635 energy(sigma->0) = -90.42401423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4372778E-02 (-0.9341961E-03) number of electron 49.9999912 magnetization augmentation part 2.0428218 magnetization Broyden mixing: rms(total) = 0.11461E-01 rms(broyden)= 0.11455E-01 rms(prec ) = 0.31204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 2.6456 2.0077 1.0106 1.1912 1.1814 1.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2806.06157833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29697784 PAW double counting = 5753.18138101 -5691.74647612 entropy T*S EENTRO = 0.02206079 eigenvalues EBANDS = -570.37285825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42103094 eV energy without entropy = -90.44309174 energy(sigma->0) = -90.42838454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2878988E-02 (-0.5982955E-03) number of electron 49.9999912 magnetization augmentation part 2.0445662 magnetization Broyden mixing: rms(total) = 0.12777E-01 rms(broyden)= 0.12771E-01 rms(prec ) = 0.23183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5080 2.6172 2.6172 0.9521 1.1472 1.1472 1.0376 1.0376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2808.94420360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39789930 PAW double counting = 5761.81947426 -5700.37893404 entropy T*S EENTRO = 0.02176103 eigenvalues EBANDS = -567.59936898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42390993 eV energy without entropy = -90.44567096 energy(sigma->0) = -90.43116361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.2718656E-02 (-0.1466207E-03) number of electron 49.9999912 magnetization augmentation part 2.0429892 magnetization Broyden mixing: rms(total) = 0.80854E-02 rms(broyden)= 0.80838E-02 rms(prec ) = 0.14955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6446 3.2555 2.5642 2.0083 0.9347 1.0996 1.0996 1.0974 1.0974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2809.96472155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39507613 PAW double counting = 5745.55030291 -5684.10571428 entropy T*S EENTRO = 0.02157925 eigenvalues EBANDS = -566.58261315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42662859 eV energy without entropy = -90.44820784 energy(sigma->0) = -90.43382167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3443518E-02 (-0.1787668E-03) number of electron 49.9999912 magnetization augmentation part 2.0414766 magnetization Broyden mixing: rms(total) = 0.78035E-02 rms(broyden)= 0.78000E-02 rms(prec ) = 0.10928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7022 4.2446 2.4576 2.3654 1.1780 1.1780 1.0334 0.9001 0.9815 0.9815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2811.53040035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43762598 PAW double counting = 5756.58068294 -5695.13573386 entropy T*S EENTRO = 0.02135793 eigenvalues EBANDS = -565.06306686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43007210 eV energy without entropy = -90.45143003 energy(sigma->0) = -90.43719141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1354308E-02 (-0.3080049E-04) number of electron 49.9999912 magnetization augmentation part 2.0410463 magnetization Broyden mixing: rms(total) = 0.49901E-02 rms(broyden)= 0.49893E-02 rms(prec ) = 0.72234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6980 4.6528 2.4885 2.4885 1.0764 1.0764 1.1487 1.1487 1.0492 0.9255 0.9255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2811.92210481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44523508 PAW double counting = 5755.25981250 -5693.81625928 entropy T*S EENTRO = 0.02129827 eigenvalues EBANDS = -564.67887028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43142641 eV energy without entropy = -90.45272468 energy(sigma->0) = -90.43852584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1381386E-02 (-0.9209780E-04) number of electron 49.9999912 magnetization augmentation part 2.0428692 magnetization Broyden mixing: rms(total) = 0.37311E-02 rms(broyden)= 0.37259E-02 rms(prec ) = 0.52456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7784 5.4196 2.6664 2.6664 1.5371 1.0645 1.0645 1.0812 1.0812 1.0564 1.0564 0.8686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2811.85154913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43255538 PAW double counting = 5750.88468177 -5689.43807016 entropy T*S EENTRO = 0.02139356 eigenvalues EBANDS = -564.74128133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43280780 eV energy without entropy = -90.45420136 energy(sigma->0) = -90.43993899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.7601157E-03 (-0.1613703E-04) number of electron 49.9999912 magnetization augmentation part 2.0427898 magnetization Broyden mixing: rms(total) = 0.31244E-02 rms(broyden)= 0.31240E-02 rms(prec ) = 0.39185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7525 5.9836 2.7724 2.3181 1.9491 0.9973 0.9973 1.1184 1.1184 0.8710 0.9552 0.9743 0.9743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2811.92666745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43164878 PAW double counting = 5751.39423915 -5689.94881727 entropy T*S EENTRO = 0.02141325 eigenvalues EBANDS = -564.66484647 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43356791 eV energy without entropy = -90.45498116 energy(sigma->0) = -90.44070566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1418811E-03 (-0.2743717E-05) number of electron 49.9999912 magnetization augmentation part 2.0427830 magnetization Broyden mixing: rms(total) = 0.24253E-02 rms(broyden)= 0.24252E-02 rms(prec ) = 0.31235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8445 6.5863 3.1636 2.4645 2.0708 1.1013 1.1013 1.1259 1.1259 1.1908 1.1908 1.0515 0.9025 0.9025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2811.87898525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42790045 PAW double counting = 5750.85466482 -5689.40870685 entropy T*S EENTRO = 0.02138190 eigenvalues EBANDS = -564.70942696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43370980 eV energy without entropy = -90.45509169 energy(sigma->0) = -90.44083709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.3443784E-03 (-0.9023685E-05) number of electron 49.9999912 magnetization augmentation part 2.0423743 magnetization Broyden mixing: rms(total) = 0.12132E-02 rms(broyden)= 0.12121E-02 rms(prec ) = 0.15716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8406 6.8335 3.6834 2.5697 2.1906 1.0503 1.0503 1.0923 1.0923 1.3263 1.1503 1.1503 0.9434 0.8627 0.7729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2811.91409802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42919868 PAW double counting = 5754.18520541 -5692.73957564 entropy T*S EENTRO = 0.02129636 eigenvalues EBANDS = -564.67554307 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43405417 eV energy without entropy = -90.45535054 energy(sigma->0) = -90.44115296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.6754231E-04 (-0.2118593E-05) number of electron 49.9999912 magnetization augmentation part 2.0423208 magnetization Broyden mixing: rms(total) = 0.61329E-03 rms(broyden)= 0.61275E-03 rms(prec ) = 0.79713E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8277 7.1748 3.8952 2.5436 2.2574 1.6145 0.9961 0.9961 1.0960 1.0960 1.1349 1.1349 0.9327 0.8678 0.8379 0.8379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2811.91159455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42887783 PAW double counting = 5754.27743543 -5692.83190511 entropy T*S EENTRO = 0.02130861 eigenvalues EBANDS = -564.67770602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43412172 eV energy without entropy = -90.45543032 energy(sigma->0) = -90.44122459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.3619366E-04 (-0.1146177E-05) number of electron 49.9999912 magnetization augmentation part 2.0422227 magnetization Broyden mixing: rms(total) = 0.60311E-03 rms(broyden)= 0.60284E-03 rms(prec ) = 0.75420E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8563 7.4944 4.0907 2.6666 2.3011 1.6853 1.0532 1.0532 1.1154 1.1154 1.1442 1.1442 1.1687 0.9628 0.9628 0.8947 0.8480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2811.91880322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42951775 PAW double counting = 5754.33650898 -5692.89122352 entropy T*S EENTRO = 0.02132085 eigenvalues EBANDS = -564.67094086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43415791 eV energy without entropy = -90.45547876 energy(sigma->0) = -90.44126486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.4190665E-04 (-0.6206686E-06) number of electron 49.9999912 magnetization augmentation part 2.0422021 magnetization Broyden mixing: rms(total) = 0.41771E-03 rms(broyden)= 0.41765E-03 rms(prec ) = 0.53033E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9076 7.6402 4.6319 2.7054 2.6656 2.2098 1.5235 1.0144 1.0144 1.1298 1.1298 1.0873 1.0873 1.0140 1.0140 0.8802 0.8802 0.8007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2811.91410216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42958822 PAW double counting = 5753.69567752 -5692.25041362 entropy T*S EENTRO = 0.02133332 eigenvalues EBANDS = -564.67574520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43419982 eV energy without entropy = -90.45553313 energy(sigma->0) = -90.44131092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1316037E-04 (-0.4112674E-06) number of electron 49.9999912 magnetization augmentation part 2.0422517 magnetization Broyden mixing: rms(total) = 0.26375E-03 rms(broyden)= 0.26360E-03 rms(prec ) = 0.33199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8440 7.6699 4.6607 2.8231 2.6795 2.1869 1.4755 1.0180 1.0180 1.1187 1.1187 1.0285 1.0285 1.0777 1.0777 0.8894 0.8894 0.7155 0.7155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2811.90478278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42912370 PAW double counting = 5753.09240772 -5691.64697958 entropy T*S EENTRO = 0.02133682 eigenvalues EBANDS = -564.68478095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43421298 eV energy without entropy = -90.45554979 energy(sigma->0) = -90.44132525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1583867E-05 (-0.1427916E-06) number of electron 49.9999912 magnetization augmentation part 2.0422517 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.62431091 -Hartree energ DENC = -2811.90382617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42906664 PAW double counting = 5753.11360726 -5691.66814609 entropy T*S EENTRO = 0.02132939 eigenvalues EBANDS = -564.68570770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43421456 eV energy without entropy = -90.45554396 energy(sigma->0) = -90.44132436 -------------------------------------------------------------------------------------------------------- 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 -79.7474 2 -79.7400 3 -79.6960 4 -79.5693 5 -93.1656 6 -93.1317 7 -92.9272 8 -92.8853 9 -39.7231 10 -39.7255 11 -39.6707 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------------------------------------------------------------------------------------- Total -2.6880910 -2.6802555 -2.9408366 -0.0542560 0.0081588 -0.0610680 in kB -4.3067985 -4.2942445 -4.7117417 -0.0869277 0.0130718 -0.0978417 external PRESSURE = -4.4375949 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.978 0.005 4.218 2 1.233 2.976 0.005 4.214 3 1.235 2.978 0.004 4.218 4 1.246 2.944 0.011 4.200 5 0.671 0.957 0.307 1.935 6 0.671 0.960 0.310 1.941 7 0.675 0.964 0.303 1.942 8 0.687 0.981 0.207 1.875 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.08 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 163.506 User time (sec): 162.610 System time (sec): 0.896 Elapsed time (sec): 163.790 Maximum memory used (kb): 887076. Average memory used (kb): N/A Minor page faults: 189388 Major page faults: 0 Voluntary context switches: 3899