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 03:26:09 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 0.248 0.488- 6 1.64 5 1.64 2 0.530 0.483 0.371- 6 1.64 8 1.65 3 0.322 0.365 0.686- 5 1.64 7 1.65 4 0.270 0.621 0.601- 18 0.97 7 1.66 5 0.329 0.240 0.579- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.587 0.341 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.510 0.723- 14 1.48 13 1.49 3 1.65 4 1.66 8 0.547 0.647 0.366- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.335 0.112 0.656- 5 1.49 10 0.211 0.244 0.487- 5 1.49 11 0.652 0.266 0.320- 6 1.48 12 0.684 0.370 0.539- 6 1.49 13 0.107 0.492 0.741- 7 1.49 14 0.323 0.557 0.846- 7 1.48 15 0.416 0.705 0.329- 8 1.49 16 0.652 0.685 0.266- 8 1.49 17 0.587 0.701 0.500- 8 1.50 18 0.341 0.687 0.602- 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) 0.464882450 0.247952500 0.487576550 0.529698260 0.482561810 0.371491300 0.321920180 0.364911260 0.685746170 0.270041810 0.620556640 0.600833220 0.328731660 0.240050210 0.579191430 0.587240900 0.340642790 0.430433640 0.253617040 0.510364860 0.723415340 0.547357810 0.646522030 0.365798350 0.334626320 0.112490370 0.655921090 0.210990080 0.243646290 0.487200180 0.651775040 0.266194110 0.320163410 0.684334080 0.369714840 0.539160180 0.107118120 0.492304070 0.741321960 0.322877560 0.556891970 0.846203370 0.415632020 0.705349260 0.328624780 0.651594060 0.684757570 0.265710500 0.586868550 0.701019230 0.500154970 0.340780160 0.686588120 0.602111690 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) 0.46488245 0.24795250 0.48757655 0.52969826 0.48256181 0.37149130 0.32192018 0.36491126 0.68574617 0.27004181 0.62055664 0.60083322 0.32873166 0.24005021 0.57919143 0.58724090 0.34064279 0.43043364 0.25361704 0.51036486 0.72341534 0.54735781 0.64652203 0.36579835 0.33462632 0.11249037 0.65592109 0.21099008 0.24364629 0.48720018 0.65177504 0.26619411 0.32016341 0.68433408 0.36971484 0.53916018 0.10711812 0.49230407 0.74132196 0.32287756 0.55689197 0.84620337 0.41563202 0.70534926 0.32862478 0.65159406 0.68475757 0.26571050 0.58686855 0.70101923 0.50015497 0.34078016 0.68658812 0.60211169 position of ions in cartesian coordinates (Angst): 4.64882450 2.47952500 4.87576550 5.29698260 4.82561810 3.71491300 3.21920180 3.64911260 6.85746170 2.70041810 6.20556640 6.00833220 3.28731660 2.40050210 5.79191430 5.87240900 3.40642790 4.30433640 2.53617040 5.10364860 7.23415340 5.47357810 6.46522030 3.65798350 3.34626320 1.12490370 6.55921090 2.10990080 2.43646290 4.87200180 6.51775040 2.66194110 3.20163410 6.84334080 3.69714840 5.39160180 1.07118120 4.92304070 7.41321960 3.22877560 5.56891970 8.46203370 4.15632020 7.05349260 3.28624780 6.51594060 6.84757570 2.65710500 5.86868550 7.01019230 5.00154970 3.40780160 6.86588120 6.02111690 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4068 (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) : 0.3636554E+03 (-0.1432704E+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 = 866.76674514 -Hartree energ DENC = -2661.78290930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82063787 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00283468 eigenvalues EBANDS = -273.87669040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.65543597 eV energy without entropy = 363.65260130 energy(sigma->0) = 363.65449108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3609047E+03 (-0.3478404E+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 = 866.76674514 -Hartree energ DENC = -2661.78290930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82063787 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00926162 eigenvalues EBANDS = -634.78780680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.75074651 eV energy without entropy = 2.74148489 energy(sigma->0) = 2.74765931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9834938E+02 (-0.9801389E+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 = 866.76674514 -Hartree energ DENC = -2661.78290930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82063787 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02048658 eigenvalues EBANDS = -733.14841029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59863201 eV energy without entropy = -95.61911859 energy(sigma->0) = -95.60546087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4599729E+01 (-0.4588203E+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 = 866.76674514 -Hartree energ DENC = -2661.78290930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82063787 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02662018 eigenvalues EBANDS = -737.75427258 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19836071 eV energy without entropy = -100.22498089 energy(sigma->0) = -100.20723410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9019011E-01 (-0.9015514E-01) number of electron 50.0000109 magnetization augmentation part 2.6709361 magnetization Broyden mixing: rms(total) = 0.22175E+01 rms(broyden)= 0.22165E+01 rms(prec ) = 0.27288E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2661.78290930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82063787 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02617119 eigenvalues EBANDS = -737.84401370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28855081 eV energy without entropy = -100.31472201 energy(sigma->0) = -100.29727454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8616230E+01 (-0.3094532E+01) number of electron 50.0000091 magnetization augmentation part 2.1078517 magnetization Broyden mixing: rms(total) = 0.11675E+01 rms(broyden)= 0.11671E+01 rms(prec ) = 0.13009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1654 1.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2764.74762680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58114995 PAW double counting = 3098.31134548 -3036.72187654 entropy T*S EENTRO = 0.02241253 eigenvalues EBANDS = -631.51962199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67232104 eV energy without entropy = -91.69473356 energy(sigma->0) = -91.67979188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8122474E+00 (-0.1844838E+00) number of electron 50.0000089 magnetization augmentation part 2.0202447 magnetization Broyden mixing: rms(total) = 0.48389E+00 rms(broyden)= 0.48382E+00 rms(prec ) = 0.59059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 1.1449 1.3729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2790.86812721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66434138 PAW double counting = 4714.37009716 -4652.88893387 entropy T*S EENTRO = 0.02068707 eigenvalues EBANDS = -606.56003445 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86007360 eV energy without entropy = -90.88076067 energy(sigma->0) = -90.86696929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3814482E+00 (-0.5594392E-01) number of electron 50.0000090 magnetization augmentation part 2.0442200 magnetization Broyden mixing: rms(total) = 0.16879E+00 rms(broyden)= 0.16878E+00 rms(prec ) = 0.23021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 2.2015 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2805.69553628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89102784 PAW double counting = 5418.11747407 -5356.63618408 entropy T*S EENTRO = 0.01953892 eigenvalues EBANDS = -592.57684221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47862541 eV energy without entropy = -90.49816433 energy(sigma->0) = -90.48513839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8724151E-01 (-0.1370083E-01) number of electron 50.0000090 magnetization augmentation part 2.0473392 magnetization Broyden mixing: rms(total) = 0.43143E-01 rms(broyden)= 0.43119E-01 rms(prec ) = 0.86082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5252 2.3813 1.1057 1.1057 1.5082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2821.83118336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92969656 PAW double counting = 5726.71979705 -5665.29578625 entropy T*S EENTRO = 0.01907575 eigenvalues EBANDS = -577.33487999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39138390 eV energy without entropy = -90.41045965 energy(sigma->0) = -90.39774248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5871814E-02 (-0.5016778E-02) number of electron 50.0000090 magnetization augmentation part 2.0361725 magnetization Broyden mixing: rms(total) = 0.33070E-01 rms(broyden)= 0.33056E-01 rms(prec ) = 0.55252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5314 2.2544 2.2544 0.9138 1.1173 1.1173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2830.76099281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30575762 PAW double counting = 5763.10347382 -5701.69411788 entropy T*S EENTRO = 0.01862719 eigenvalues EBANDS = -568.76015636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38551209 eV energy without entropy = -90.40413927 energy(sigma->0) = -90.39172115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3420776E-02 (-0.7499428E-03) number of electron 50.0000090 magnetization augmentation part 2.0386738 magnetization Broyden mixing: rms(total) = 0.13861E-01 rms(broyden)= 0.13859E-01 rms(prec ) = 0.32998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5462 2.6749 1.9184 1.0417 1.1689 1.2366 1.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2831.45111378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24199033 PAW double counting = 5709.37004750 -5647.92718192 entropy T*S EENTRO = 0.01858131 eigenvalues EBANDS = -568.04315263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38893286 eV energy without entropy = -90.40751417 energy(sigma->0) = -90.39512663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3334277E-02 (-0.8049110E-03) number of electron 50.0000090 magnetization augmentation part 2.0433048 magnetization Broyden mixing: rms(total) = 0.14038E-01 rms(broyden)= 0.14026E-01 rms(prec ) = 0.24444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 2.6329 2.6329 0.9614 1.1367 1.1367 1.0663 1.0663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2833.97097873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31570888 PAW double counting = 5707.93362138 -5646.47664544 entropy T*S EENTRO = 0.01841626 eigenvalues EBANDS = -565.61428582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39226714 eV energy without entropy = -90.41068340 energy(sigma->0) = -90.39840589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 901 total energy-change (2. order) :-0.2491523E-02 (-0.2061030E-03) number of electron 50.0000090 magnetization augmentation part 2.0416184 magnetization Broyden mixing: rms(total) = 0.83190E-02 rms(broyden)= 0.83171E-02 rms(prec ) = 0.15544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6430 3.3017 2.5564 2.0470 0.9280 1.0878 1.0878 1.0678 1.0678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2834.86565112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30286029 PAW double counting = 5688.83014355 -5627.37113715 entropy T*S EENTRO = 0.01835178 eigenvalues EBANDS = -564.71122234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39475866 eV energy without entropy = -90.41311044 energy(sigma->0) = -90.40087592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3151678E-02 (-0.1451547E-03) number of electron 50.0000090 magnetization augmentation part 2.0401325 magnetization Broyden mixing: rms(total) = 0.68317E-02 rms(broyden)= 0.68288E-02 rms(prec ) = 0.10275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6980 4.3112 2.4138 2.4138 1.1374 1.1374 1.0636 0.8947 0.9549 0.9549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2836.39413622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34310537 PAW double counting = 5700.06843990 -5638.61033644 entropy T*S EENTRO = 0.01823249 eigenvalues EBANDS = -563.22511178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39791034 eV energy without entropy = -90.41614283 energy(sigma->0) = -90.40398784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2053066E-02 (-0.3798431E-04) number of electron 50.0000090 magnetization augmentation part 2.0391107 magnetization Broyden mixing: rms(total) = 0.53181E-02 rms(broyden)= 0.53171E-02 rms(prec ) = 0.76292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7723 5.1342 2.6696 2.3638 1.4394 1.0517 1.0517 1.0730 1.0730 0.9334 0.9334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2836.93585607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35792035 PAW double counting = 5704.75878661 -5643.30331244 entropy T*S EENTRO = 0.01820382 eigenvalues EBANDS = -562.69760201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39996341 eV energy without entropy = -90.41816722 energy(sigma->0) = -90.40603135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1476609E-02 (-0.9474315E-04) number of electron 50.0000090 magnetization augmentation part 2.0413312 magnetization Broyden mixing: rms(total) = 0.36006E-02 rms(broyden)= 0.35952E-02 rms(prec ) = 0.50261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8620 5.9272 2.9207 2.6220 1.7810 1.0155 1.0155 1.1363 1.1363 1.1156 0.9436 0.8687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2836.83263655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34037828 PAW double counting = 5698.13830534 -5636.67772104 entropy T*S EENTRO = 0.01821838 eigenvalues EBANDS = -562.78988076 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40144002 eV energy without entropy = -90.41965840 energy(sigma->0) = -90.40751281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.8261444E-03 (-0.1488933E-04) number of electron 50.0000090 magnetization augmentation part 2.0412919 magnetization Broyden mixing: rms(total) = 0.27612E-02 rms(broyden)= 0.27610E-02 rms(prec ) = 0.34466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8640 6.4108 3.0652 2.4749 2.1534 1.0279 1.0279 1.1460 1.1460 1.0759 0.9249 0.9579 0.9579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2836.90555841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34051135 PAW double counting = 5700.39176682 -5638.93188759 entropy T*S EENTRO = 0.01821678 eigenvalues EBANDS = -562.71721144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40226616 eV energy without entropy = -90.42048294 energy(sigma->0) = -90.40833842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2649679E-03 (-0.8202985E-05) number of electron 50.0000090 magnetization augmentation part 2.0410747 magnetization Broyden mixing: rms(total) = 0.11530E-02 rms(broyden)= 0.11520E-02 rms(prec ) = 0.15231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9363 6.8690 3.3141 2.4653 2.4653 1.6975 1.0488 1.0488 1.1942 1.1942 1.0525 1.0525 0.8846 0.8846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2836.85527266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33703487 PAW double counting = 5700.70514830 -5639.24491678 entropy T*S EENTRO = 0.01820484 eigenvalues EBANDS = -562.76462603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40253113 eV energy without entropy = -90.42073597 energy(sigma->0) = -90.40859941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1795659E-03 (-0.5132087E-05) number of electron 50.0000090 magnetization augmentation part 2.0405158 magnetization Broyden mixing: rms(total) = 0.76798E-03 rms(broyden)= 0.76692E-03 rms(prec ) = 0.97860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9378 7.2592 4.0560 2.6421 2.2877 1.6428 1.0432 1.0432 1.1622 1.1622 1.1009 1.1009 0.9416 0.8682 0.8192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2836.88983361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33978434 PAW double counting = 5703.03525773 -5641.57582205 entropy T*S EENTRO = 0.01818690 eigenvalues EBANDS = -562.73218033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40271069 eV energy without entropy = -90.42089760 energy(sigma->0) = -90.40877299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1842304E-04 (-0.5222259E-06) number of electron 50.0000090 magnetization augmentation part 2.0405528 magnetization Broyden mixing: rms(total) = 0.67751E-03 rms(broyden)= 0.67741E-03 rms(prec ) = 0.82915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9019 7.4682 4.0425 2.6183 2.1444 1.8662 1.1000 1.1000 1.1683 1.1683 1.1296 1.1296 0.9480 0.9084 0.8681 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2836.88282238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33925296 PAW double counting = 5702.73585798 -5641.27634557 entropy T*S EENTRO = 0.01819579 eigenvalues EBANDS = -562.73876423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40272912 eV energy without entropy = -90.42092491 energy(sigma->0) = -90.40879438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.2844496E-04 (-0.6298639E-06) number of electron 50.0000090 magnetization augmentation part 2.0405933 magnetization Broyden mixing: rms(total) = 0.61873E-03 rms(broyden)= 0.61861E-03 rms(prec ) = 0.78647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9318 7.6379 4.3249 2.5705 2.5705 2.2440 1.5637 1.0449 1.0449 1.0280 1.0280 1.0743 1.0743 0.8726 0.8726 0.9788 0.9788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2836.88317635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33960220 PAW double counting = 5702.14072825 -5640.68137434 entropy T*S EENTRO = 0.01820541 eigenvalues EBANDS = -562.73863906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40275756 eV energy without entropy = -90.42096297 energy(sigma->0) = -90.40882603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.2288498E-04 (-0.4592641E-06) number of electron 50.0000090 magnetization augmentation part 2.0406391 magnetization Broyden mixing: rms(total) = 0.27379E-03 rms(broyden)= 0.27369E-03 rms(prec ) = 0.34626E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9397 7.7810 4.6847 2.8544 2.6976 2.1882 1.7308 1.0593 1.0593 1.0493 1.0493 1.1190 1.1190 0.9878 0.9878 0.8912 0.8912 0.8252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2836.86661841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33878715 PAW double counting = 5701.28877525 -5639.82923041 entropy T*S EENTRO = 0.01820351 eigenvalues EBANDS = -562.75459386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40278045 eV energy without entropy = -90.42098396 energy(sigma->0) = -90.40884828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3426984E-05 (-0.6079427E-06) number of electron 50.0000090 magnetization augmentation part 2.0406391 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.76674514 -Hartree energ DENC = -2836.85836801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33829547 PAW double counting = 5701.21678410 -5639.75704957 entropy T*S EENTRO = 0.01819828 eigenvalues EBANDS = -562.76254048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40278387 eV energy without entropy = -90.42098216 energy(sigma->0) = -90.40884997 -------------------------------------------------------------------------------------------------------- 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 -79.6826 2 -79.6706 3 -79.6408 4 -79.6387 5 -93.1149 6 -93.0713 7 -93.0058 8 -92.8248 9 -39.6601 10 -39.5995 11 -39.6350 12 -39.6305 13 -39.6082 14 -39.6695 15 -39.7241 16 -39.7687 17 -39.8041 18 -44.0120 E-fermi : -5.7791 XC(G=0): -2.6640 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1946 2.00000 2 -23.9968 2.00000 3 -23.6499 2.00000 4 -23.3325 2.00000 5 -14.0618 2.00000 6 -13.3770 2.00000 7 -12.6307 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0.224E+02 0.225E+02 0.233E+02 0.439E-03 0.913E-03 0.235E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64882 2.47952 4.87577 -0.004067 0.021608 0.036724 5.29698 4.82562 3.71491 0.061130 0.109505 -0.019882 3.21920 3.64911 6.85746 -0.053744 0.032330 -0.032266 2.70042 6.20557 6.00833 -0.153496 -0.088173 0.042492 3.28732 2.40050 5.79191 -0.034870 -0.001471 -0.077856 5.87241 3.40643 4.30434 0.002417 0.045494 -0.015631 2.53617 5.10365 7.23415 0.067747 -0.003784 -0.135478 5.47358 6.46522 3.65798 -0.090720 -0.020609 0.028707 3.34626 1.12490 6.55921 -0.006626 0.061540 -0.004568 2.10990 2.43646 4.87200 0.036126 0.001703 0.077716 6.51775 2.66194 3.20163 0.017285 -0.092497 -0.097463 6.84334 3.69715 5.39160 0.028158 0.006137 0.110416 1.07118 4.92304 7.41322 0.032777 -0.026276 -0.001202 3.22878 5.56892 8.46203 -0.002260 0.052632 0.073180 4.15632 7.05349 3.28625 0.028911 0.017269 -0.046517 6.51594 6.84758 2.65710 -0.037134 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2.949 0.010 4.202 5 0.670 0.954 0.305 1.930 6 0.671 0.963 0.311 1.945 7 0.674 0.958 0.297 1.928 8 0.686 0.975 0.202 1.863 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.347 User time (sec): 161.467 System time (sec): 0.880 Elapsed time (sec): 162.527 Maximum memory used (kb): 892532. Average memory used (kb): N/A Minor page faults: 120475 Major page faults: 0 Voluntary context switches: 4306