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 04:50:18 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 0.460 0.262 0.493- 6 1.63 5 1.64 2 0.530 0.493 0.373- 6 1.63 8 1.65 3 0.308 0.349 0.700- 5 1.64 7 1.65 4 0.324 0.610 0.619- 18 0.96 7 1.66 5 0.325 0.236 0.582- 9 1.49 10 1.50 3 1.64 1 1.64 6 0.583 0.350 0.432- 11 1.48 12 1.49 2 1.63 1 1.63 7 0.262 0.504 0.732- 14 1.49 13 1.50 3 1.65 4 1.66 8 0.558 0.656 0.364- 15 1.49 17 1.49 16 1.49 2 1.65 9 0.339 0.104 0.649- 5 1.49 10 0.206 0.240 0.492- 5 1.50 11 0.640 0.271 0.319- 6 1.48 12 0.683 0.375 0.539- 6 1.49 13 0.113 0.515 0.729- 7 1.50 14 0.319 0.537 0.865- 7 1.49 15 0.433 0.725 0.326- 8 1.49 16 0.661 0.681 0.258- 8 1.49 17 0.608 0.708 0.494- 8 1.49 18 0.259 0.656 0.565- 4 0.96 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.460122130 0.262150820 0.493437770 0.529880830 0.492840490 0.372701020 0.307663000 0.349186910 0.700172030 0.323928660 0.610118340 0.619384770 0.324875700 0.236338330 0.582499800 0.583250070 0.350169490 0.431616730 0.261946830 0.504372160 0.731788230 0.558371220 0.655596160 0.363552450 0.338605490 0.103607740 0.648567400 0.205680180 0.239579340 0.492092980 0.639562770 0.271316190 0.319398590 0.683290650 0.375271440 0.538930680 0.112809550 0.515426950 0.728775490 0.319026530 0.536591040 0.865120790 0.432503650 0.725154200 0.325911160 0.661189730 0.681092650 0.258398580 0.608433770 0.707816920 0.493923690 0.258945440 0.655888890 0.564785650 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) 0.46012213 0.26215082 0.49343777 0.52988083 0.49284049 0.37270102 0.30766300 0.34918691 0.70017203 0.32392866 0.61011834 0.61938477 0.32487570 0.23633833 0.58249980 0.58325007 0.35016949 0.43161673 0.26194683 0.50437216 0.73178823 0.55837122 0.65559616 0.36355245 0.33860549 0.10360774 0.64856740 0.20568018 0.23957934 0.49209298 0.63956277 0.27131619 0.31939859 0.68329065 0.37527144 0.53893068 0.11280955 0.51542695 0.72877549 0.31902653 0.53659104 0.86512079 0.43250365 0.72515420 0.32591116 0.66118973 0.68109265 0.25839858 0.60843377 0.70781692 0.49392369 0.25894544 0.65588889 0.56478565 position of ions in cartesian coordinates (Angst): 4.60122130 2.62150820 4.93437770 5.29880830 4.92840490 3.72701020 3.07663000 3.49186910 7.00172030 3.23928660 6.10118340 6.19384770 3.24875700 2.36338330 5.82499800 5.83250070 3.50169490 4.31616730 2.61946830 5.04372160 7.31788230 5.58371220 6.55596160 3.63552450 3.38605490 1.03607740 6.48567400 2.05680180 2.39579340 4.92092980 6.39562770 2.71316190 3.19398590 6.83290650 3.75271440 5.38930680 1.12809550 5.15426950 7.28775490 3.19026530 5.36591040 8.65120790 4.32503650 7.25154200 3.25911160 6.61189730 6.81092650 2.58398580 6.08433770 7.07816920 4.93923690 2.58945440 6.55888890 5.64785650 -------------------------------------------------------------------------------------------------------- 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 1343 Maximum index for augmentation-charges 4064 (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) : 0.3643119E+03 (-0.1432467E+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 = 877.96158649 -Hartree energ DENC = -2672.39688554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82013503 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00068577 eigenvalues EBANDS = -273.79705809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.31191010 eV energy without entropy = 364.31259587 energy(sigma->0) = 364.31213869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3641521E+03 (-0.3540959E+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 = 877.96158649 -Hartree energ DENC = -2672.39688554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82013503 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00384720 eigenvalues EBANDS = -637.95365769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.15984348 eV energy without entropy = 0.15599627 energy(sigma->0) = 0.15856108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9622951E+02 (-0.9591703E+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 = 877.96158649 -Hartree energ DENC = -2672.39688554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82013503 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02392282 eigenvalues EBANDS = -734.20324225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.06966547 eV energy without entropy = -96.09358829 energy(sigma->0) = -96.07763974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4195098E+01 (-0.4183669E+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 = 877.96158649 -Hartree energ DENC = -2672.39688554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82013503 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02764984 eigenvalues EBANDS = -738.40206723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26476343 eV energy without entropy = -100.29241327 energy(sigma->0) = -100.27398004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8253357E-01 (-0.8249812E-01) number of electron 50.0000139 magnetization augmentation part 2.6721083 magnetization Broyden mixing: rms(total) = 0.22220E+01 rms(broyden)= 0.22210E+01 rms(prec ) = 0.27341E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2672.39688554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82013503 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02729588 eigenvalues EBANDS = -738.48424685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34729701 eV energy without entropy = -100.37459289 energy(sigma->0) = -100.35639563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8626205E+01 (-0.3098437E+01) number of electron 50.0000116 magnetization augmentation part 2.1102747 magnetization Broyden mixing: rms(total) = 0.11695E+01 rms(broyden)= 0.11691E+01 rms(prec ) = 0.13048E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 1.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2775.84394778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57380111 PAW double counting = 3103.68121150 -3042.09380677 entropy T*S EENTRO = 0.02856854 eigenvalues EBANDS = -631.66365618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72109189 eV energy without entropy = -91.74966043 energy(sigma->0) = -91.73061474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8414255E+00 (-0.1808347E+00) number of electron 50.0000114 magnetization augmentation part 2.0233394 magnetization Broyden mixing: rms(total) = 0.48390E+00 rms(broyden)= 0.48383E+00 rms(prec ) = 0.59287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2611 1.1344 1.3878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2802.59092071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68033019 PAW double counting = 4728.55009770 -4667.07326518 entropy T*S EENTRO = 0.02887435 eigenvalues EBANDS = -606.07152041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87966637 eV energy without entropy = -90.90854072 energy(sigma->0) = -90.88929115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3966763E+00 (-0.5574108E-01) number of electron 50.0000114 magnetization augmentation part 2.0456164 magnetization Broyden mixing: rms(total) = 0.16953E+00 rms(broyden)= 0.16952E+00 rms(prec ) = 0.23492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 2.1781 1.1028 1.1028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2818.09458482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93163438 PAW double counting = 5442.81713121 -5381.34456178 entropy T*S EENTRO = 0.02587955 eigenvalues EBANDS = -591.41522626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48299003 eV energy without entropy = -90.50886958 energy(sigma->0) = -90.49161654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9753414E-01 (-0.1285257E-01) number of electron 50.0000114 magnetization augmentation part 2.0491258 magnetization Broyden mixing: rms(total) = 0.44604E-01 rms(broyden)= 0.44582E-01 rms(prec ) = 0.91868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 2.3652 1.1124 1.1124 1.3733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2834.24931619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95378946 PAW double counting = 5737.89647714 -5676.47842423 entropy T*S EENTRO = 0.02308697 eigenvalues EBANDS = -576.12780674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38545588 eV energy without entropy = -90.40854286 energy(sigma->0) = -90.39315154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8089731E-02 (-0.5145221E-02) number of electron 50.0000114 magnetization augmentation part 2.0394900 magnetization Broyden mixing: rms(total) = 0.35342E-01 rms(broyden)= 0.35326E-01 rms(prec ) = 0.62945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 2.0413 2.0413 0.9425 1.1375 1.1375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2842.27136566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29852245 PAW double counting = 5775.02536248 -5713.62119868 entropy T*S EENTRO = 0.02111483 eigenvalues EBANDS = -568.42653926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37736615 eV energy without entropy = -90.39848098 energy(sigma->0) = -90.38440443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3610995E-02 (-0.1168456E-02) number of electron 50.0000114 magnetization augmentation part 2.0445482 magnetization Broyden mixing: rms(total) = 0.13102E-01 rms(broyden)= 0.13091E-01 rms(prec ) = 0.37691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5092 2.6163 2.1269 1.0493 1.0493 1.1066 1.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2843.49670106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24767186 PAW double counting = 5722.41381065 -5660.97469851 entropy T*S EENTRO = 0.02138247 eigenvalues EBANDS = -567.18918024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38097715 eV energy without entropy = -90.40235962 energy(sigma->0) = -90.38810464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2225181E-02 (-0.5920300E-03) number of electron 50.0000114 magnetization augmentation part 2.0439149 magnetization Broyden mixing: rms(total) = 0.13328E-01 rms(broyden)= 0.13325E-01 rms(prec ) = 0.26122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5285 2.7041 2.6420 0.9205 1.1575 1.1575 1.0589 1.0589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2847.17151152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37164161 PAW double counting = 5729.25139664 -5667.80721587 entropy T*S EENTRO = 0.02028333 eigenvalues EBANDS = -563.64453420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38320233 eV energy without entropy = -90.40348566 energy(sigma->0) = -90.38996344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.3647612E-02 (-0.3885251E-03) number of electron 50.0000114 magnetization augmentation part 2.0424195 magnetization Broyden mixing: rms(total) = 0.85298E-02 rms(broyden)= 0.85227E-02 rms(prec ) = 0.16312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 3.0312 2.5016 1.6051 0.9333 1.1234 1.1234 1.0308 1.0308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2848.59492373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37786024 PAW double counting = 5715.24131479 -5653.78982745 entropy T*S EENTRO = 0.01874299 eigenvalues EBANDS = -562.23675446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38684994 eV energy without entropy = -90.40559293 energy(sigma->0) = -90.39309760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3550347E-02 (-0.1432493E-03) number of electron 50.0000114 magnetization augmentation part 2.0421606 magnetization Broyden mixing: rms(total) = 0.71698E-02 rms(broyden)= 0.71676E-02 rms(prec ) = 0.11420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6631 4.0644 2.4561 2.2531 1.1677 1.1677 0.9839 0.9163 0.9792 0.9792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2849.61408167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39885477 PAW double counting = 5720.07348378 -5658.61723637 entropy T*S EENTRO = 0.01795685 eigenvalues EBANDS = -561.24611532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39040029 eV energy without entropy = -90.40835714 energy(sigma->0) = -90.39638590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1826070E-02 (-0.3336701E-04) number of electron 50.0000114 magnetization augmentation part 2.0422501 magnetization Broyden mixing: rms(total) = 0.37361E-02 rms(broyden)= 0.37354E-02 rms(prec ) = 0.67376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8257 5.3950 2.7722 2.3508 1.0538 1.0538 1.2053 1.2053 0.9321 1.1442 1.1442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2850.11342756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40489381 PAW double counting = 5717.49673864 -5656.04080912 entropy T*S EENTRO = 0.01774222 eigenvalues EBANDS = -560.75410203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39222636 eV energy without entropy = -90.40996858 energy(sigma->0) = -90.39814043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.2306263E-02 (-0.6487153E-04) number of electron 50.0000114 magnetization augmentation part 2.0426813 magnetization Broyden mixing: rms(total) = 0.29981E-02 rms(broyden)= 0.29949E-02 rms(prec ) = 0.44607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7830 5.8083 2.7671 2.3628 1.0703 1.0703 1.1804 1.1804 1.3138 1.0770 0.9281 0.8541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2850.16814960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39421671 PAW double counting = 5717.43432130 -5655.97843093 entropy T*S EENTRO = 0.01773564 eigenvalues EBANDS = -560.69096343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39453262 eV energy without entropy = -90.41226826 energy(sigma->0) = -90.40044450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.5078071E-03 (-0.6126256E-05) number of electron 50.0000114 magnetization augmentation part 2.0427254 magnetization Broyden mixing: rms(total) = 0.19166E-02 rms(broyden)= 0.19164E-02 rms(prec ) = 0.30122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7868 6.0832 2.8174 2.4524 1.1246 1.1246 1.2878 1.2878 1.2594 1.2594 0.9515 0.8967 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2850.18202778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39326043 PAW double counting = 5717.40401308 -5655.94808137 entropy T*S EENTRO = 0.01754898 eigenvalues EBANDS = -560.67649145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39504043 eV energy without entropy = -90.41258940 energy(sigma->0) = -90.40089009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 689 total energy-change (2. order) :-0.7278896E-03 (-0.2959717E-04) number of electron 50.0000114 magnetization augmentation part 2.0423867 magnetization Broyden mixing: rms(total) = 0.20584E-02 rms(broyden)= 0.20560E-02 rms(prec ) = 0.27685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8659 6.8020 3.4161 2.5169 2.1978 1.1236 1.1236 1.1369 1.1369 1.0167 1.0167 0.9214 0.9243 0.9243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2850.19477786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39192175 PAW double counting = 5718.55719787 -5657.10162225 entropy T*S EENTRO = 0.01726365 eigenvalues EBANDS = -560.66248917 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39576832 eV energy without entropy = -90.41303197 energy(sigma->0) = -90.40152287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1528688E-03 (-0.4496305E-05) number of electron 50.0000114 magnetization augmentation part 2.0425101 magnetization Broyden mixing: rms(total) = 0.10283E-02 rms(broyden)= 0.10282E-02 rms(prec ) = 0.14056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8890 7.3260 3.8463 2.6012 2.2546 1.0990 1.0990 0.9942 0.9942 1.2718 1.1355 1.1355 0.9404 0.9312 0.8173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2850.15912511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38931115 PAW double counting = 5718.05273061 -5656.59706423 entropy T*S EENTRO = 0.01732542 eigenvalues EBANDS = -560.69583671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39592119 eV energy without entropy = -90.41324661 energy(sigma->0) = -90.40169633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.9379141E-04 (-0.3227220E-05) number of electron 50.0000114 magnetization augmentation part 2.0425752 magnetization Broyden mixing: rms(total) = 0.33705E-03 rms(broyden)= 0.33558E-03 rms(prec ) = 0.56393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9214 7.5648 4.3016 2.6422 2.3654 1.7823 1.1082 1.1082 1.1556 1.1556 0.9423 0.9423 1.0531 0.9005 0.8992 0.8992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2850.15039393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38900049 PAW double counting = 5718.23196268 -5656.77623078 entropy T*S EENTRO = 0.01733760 eigenvalues EBANDS = -560.70442874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39601498 eV energy without entropy = -90.41335258 energy(sigma->0) = -90.40179418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.7329090E-04 (-0.9518347E-06) number of electron 50.0000114 magnetization augmentation part 2.0425729 magnetization Broyden mixing: rms(total) = 0.44890E-03 rms(broyden)= 0.44878E-03 rms(prec ) = 0.60105E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9653 7.9128 4.6946 2.8663 2.5081 2.1481 1.0668 1.0668 1.2723 1.0006 1.0006 1.1579 1.1579 0.9526 0.9526 0.8432 0.8432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2850.14395861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38900864 PAW double counting = 5718.01529141 -5656.55961826 entropy T*S EENTRO = 0.01732289 eigenvalues EBANDS = -560.71087202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39608827 eV energy without entropy = -90.41341115 energy(sigma->0) = -90.40186256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2405267E-04 (-0.4463833E-06) number of electron 50.0000114 magnetization augmentation part 2.0425863 magnetization Broyden mixing: rms(total) = 0.40804E-03 rms(broyden)= 0.40800E-03 rms(prec ) = 0.53881E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9550 8.0127 4.8919 2.8405 2.3471 2.3471 1.1263 1.1263 1.5620 0.9961 0.9961 1.1598 1.1598 1.1069 0.9563 0.8568 0.8743 0.8743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2850.13646364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38884786 PAW double counting = 5717.91155356 -5656.45585835 entropy T*S EENTRO = 0.01728826 eigenvalues EBANDS = -560.71821770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39611232 eV energy without entropy = -90.41340058 energy(sigma->0) = -90.40187508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.8569626E-05 (-0.8281934E-06) number of electron 50.0000114 magnetization augmentation part 2.0425863 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.96158649 -Hartree energ DENC = -2850.13515901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38887480 PAW double counting = 5718.01199434 -5656.55629410 entropy T*S EENTRO = 0.01722469 eigenvalues EBANDS = -560.71949931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39612089 eV energy without entropy = -90.41334558 energy(sigma->0) = -90.40186245 -------------------------------------------------------------------------------------------------------- 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 -79.6199 2 -79.5507 3 -79.6380 4 -79.7219 5 -93.0660 6 -92.9940 7 -93.0519 8 -92.6512 9 -39.5693 10 -39.5523 11 -39.5468 12 -39.5799 13 -39.6747 14 -39.6185 15 -39.7047 16 -39.5572 17 -39.5571 18 -44.1466 E-fermi : -5.7155 XC(G=0): -2.6607 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2691 2.00000 2 -23.9642 2.00000 3 -23.6251 2.00000 4 -23.2843 2.00000 5 -14.0448 2.00000 6 -13.3052 2.00000 7 -12.4989 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-.253E+02 0.157E+02 -.229E+01 -.722E-02 0.332E-02 0.210E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.60122 2.62151 4.93438 -0.150946 -0.044939 0.047717 5.29881 4.92840 3.72701 -0.041235 0.251516 -0.096858 3.07663 3.49187 7.00172 -0.037027 0.249050 0.052910 3.23929 6.10118 6.19385 0.136746 -0.203145 0.280428 3.24876 2.36338 5.82500 0.008585 -0.132706 -0.144548 5.83250 3.50169 4.31617 -0.007767 -0.108558 0.020358 2.61947 5.04372 7.31788 0.010179 -0.060025 0.018917 5.58371 6.55596 3.63552 0.076681 -0.134370 0.074775 3.38605 1.03608 6.48567 0.000393 0.063877 -0.010663 2.05680 2.39579 4.92093 0.092325 0.019967 0.026416 6.39563 2.71316 3.19399 0.071179 -0.045938 -0.036906 6.83291 3.75271 5.38931 0.058622 0.006415 0.036886 1.12810 5.15427 7.28775 0.037634 -0.033550 0.024058 3.19027 5.36591 8.65121 -0.009230 0.020287 -0.046122 4.32504 7.25154 3.25911 -0.089705 -0.011433 -0.004195 6.61190 6.81093 2.58399 -0.000204 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2.946 0.011 4.202 5 0.670 0.955 0.309 1.934 6 0.670 0.964 0.316 1.950 7 0.674 0.956 0.294 1.925 8 0.687 0.976 0.201 1.864 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.433 User time (sec): 160.509 System time (sec): 0.924 Elapsed time (sec): 161.570 Maximum memory used (kb): 893912. Average memory used (kb): N/A Minor page faults: 168788 Major page faults: 0 Voluntary context switches: 4019