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 01:59:03 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 0.468 0.240 0.481- 5 1.64 6 1.64 2 0.538 0.477 0.374- 6 1.64 8 1.65 3 0.328 0.373 0.669- 5 1.64 7 1.64 4 0.276 0.631 0.600- 18 0.96 7 1.66 5 0.330 0.243 0.569- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.593 0.334 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.262 0.515 0.717- 13 1.48 14 1.49 3 1.64 4 1.66 8 0.535 0.642 0.375- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.327 0.119 0.653- 5 1.49 10 0.213 0.247 0.477- 5 1.49 11 0.660 0.261 0.322- 6 1.48 12 0.684 0.359 0.547- 6 1.49 13 0.117 0.496 0.738- 7 1.48 14 0.334 0.557 0.841- 7 1.49 15 0.397 0.691 0.347- 8 1.49 16 0.628 0.693 0.269- 8 1.49 17 0.580 0.693 0.508- 8 1.50 18 0.339 0.702 0.610- 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) 0.467874820 0.239946390 0.480614160 0.537969790 0.477295670 0.374028670 0.328241320 0.372644170 0.669344110 0.275546460 0.631010180 0.599576240 0.329744990 0.242530330 0.569413470 0.593243450 0.334200960 0.431790240 0.262453800 0.515374240 0.717461470 0.535305260 0.641961730 0.374742120 0.327079250 0.118949010 0.652578180 0.212640200 0.247464160 0.477412670 0.660404920 0.261140310 0.321615740 0.684354620 0.358683450 0.547326940 0.117275210 0.495772600 0.738203850 0.333835320 0.556593910 0.841447470 0.397096990 0.690872040 0.347441760 0.627713810 0.693130170 0.269374810 0.579862990 0.693233000 0.508303570 0.339442920 0.701715650 0.610382540 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) 0.46787482 0.23994639 0.48061416 0.53796979 0.47729567 0.37402867 0.32824132 0.37264417 0.66934411 0.27554646 0.63101018 0.59957624 0.32974499 0.24253033 0.56941347 0.59324345 0.33420096 0.43179024 0.26245380 0.51537424 0.71746147 0.53530526 0.64196173 0.37474212 0.32707925 0.11894901 0.65257818 0.21264020 0.24746416 0.47741267 0.66040492 0.26114031 0.32161574 0.68435462 0.35868345 0.54732694 0.11727521 0.49577260 0.73820385 0.33383532 0.55659391 0.84144747 0.39709699 0.69087204 0.34744176 0.62771381 0.69313017 0.26937481 0.57986299 0.69323300 0.50830357 0.33944292 0.70171565 0.61038254 position of ions in cartesian coordinates (Angst): 4.67874820 2.39946390 4.80614160 5.37969790 4.77295670 3.74028670 3.28241320 3.72644170 6.69344110 2.75546460 6.31010180 5.99576240 3.29744990 2.42530330 5.69413470 5.93243450 3.34200960 4.31790240 2.62453800 5.15374240 7.17461470 5.35305260 6.41961730 3.74742120 3.27079250 1.18949010 6.52578180 2.12640200 2.47464160 4.77412670 6.60404920 2.61140310 3.21615740 6.84354620 3.58683450 5.47326940 1.17275210 4.95772600 7.38203850 3.33835320 5.56593910 8.41447470 3.97096990 6.90872040 3.47441760 6.27713810 6.93130170 2.69374810 5.79862990 6.93233000 5.08303570 3.39442920 7.01715650 6.10382540 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1348 Maximum index for augmentation-charges 4067 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3649007E+03 (-0.1433058E+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 = 894.94344806 -Hartree energ DENC = -2688.86201613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90282193 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00165834 eigenvalues EBANDS = -273.81001042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.90071977 eV energy without entropy = 364.89906144 energy(sigma->0) = 364.90016699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 826 total energy-change (2. order) :-0.3604353E+03 (-0.3458938E+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 = 894.94344806 -Hartree energ DENC = -2688.86201613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90282193 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00180791 eigenvalues EBANDS = -634.24545874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.46542102 eV energy without entropy = 4.46361311 energy(sigma->0) = 4.46481839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1001122E+03 (-0.9978100E+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 = 894.94344806 -Hartree energ DENC = -2688.86201613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90282193 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01860182 eigenvalues EBANDS = -734.37440733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.64673366 eV energy without entropy = -95.66533548 energy(sigma->0) = -95.65293426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4565901E+01 (-0.4554913E+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 = 894.94344806 -Hartree energ DENC = -2688.86201613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90282193 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02499009 eigenvalues EBANDS = -738.94669646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21263452 eV energy without entropy = -100.23762461 energy(sigma->0) = -100.22096455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8710735E-01 (-0.8707054E-01) number of electron 50.0000153 magnetization augmentation part 2.6750462 magnetization Broyden mixing: rms(total) = 0.22236E+01 rms(broyden)= 0.22226E+01 rms(prec ) = 0.27346E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2688.86201613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90282193 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02450519 eigenvalues EBANDS = -739.03331891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29974187 eV energy without entropy = -100.32424706 energy(sigma->0) = -100.30791026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8629948E+01 (-0.3100059E+01) number of electron 50.0000132 magnetization augmentation part 2.1130103 magnetization Broyden mixing: rms(total) = 0.11709E+01 rms(broyden)= 0.11705E+01 rms(prec ) = 0.13045E+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 = 894.94344806 -Hartree energ DENC = -2791.98826311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66239078 PAW double counting = 3105.14380776 -3043.56083824 entropy T*S EENTRO = 0.02060156 eigenvalues EBANDS = -632.52609153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66979353 eV energy without entropy = -91.69039509 energy(sigma->0) = -91.67666072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8189706E+00 (-0.1844045E+00) number of electron 50.0000130 magnetization augmentation part 2.0246083 magnetization Broyden mixing: rms(total) = 0.48335E+00 rms(broyden)= 0.48328E+00 rms(prec ) = 0.59056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 1.1431 1.3736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2818.36243296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75801175 PAW double counting = 4735.46506262 -4673.99719510 entropy T*S EENTRO = 0.01920777 eigenvalues EBANDS = -607.31207627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85082293 eV energy without entropy = -90.87003070 energy(sigma->0) = -90.85722552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3841725E+00 (-0.5557756E-01) number of electron 50.0000131 magnetization augmentation part 2.0479264 magnetization Broyden mixing: rms(total) = 0.16946E+00 rms(broyden)= 0.16945E+00 rms(prec ) = 0.23147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.2047 1.1002 1.1002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2833.34151525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98701170 PAW double counting = 5439.24333169 -5377.77763526 entropy T*S EENTRO = 0.01817275 eigenvalues EBANDS = -593.17461530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46665041 eV energy without entropy = -90.48482316 energy(sigma->0) = -90.47270799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8961353E-01 (-0.1390616E-01) number of electron 50.0000131 magnetization augmentation part 2.0513809 magnetization Broyden mixing: rms(total) = 0.43239E-01 rms(broyden)= 0.43216E-01 rms(prec ) = 0.86699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5216 2.3775 1.1068 1.1068 1.4953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2849.63272541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03086606 PAW double counting = 5750.87264364 -5689.46354865 entropy T*S EENTRO = 0.01789717 eigenvalues EBANDS = -577.78076895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37703688 eV energy without entropy = -90.39493405 energy(sigma->0) = -90.38300261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6106389E-02 (-0.4910137E-02) number of electron 50.0000130 magnetization augmentation part 2.0402977 magnetization Broyden mixing: rms(total) = 0.32640E-01 rms(broyden)= 0.32626E-01 rms(prec ) = 0.55088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5384 2.2756 2.2756 0.9086 1.1161 1.1161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2858.67638675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40733281 PAW double counting = 5785.79008913 -5724.39553493 entropy T*S EENTRO = 0.01751338 eigenvalues EBANDS = -569.09254338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37093049 eV energy without entropy = -90.38844387 energy(sigma->0) = -90.37676828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3589969E-02 (-0.7373508E-03) number of electron 50.0000130 magnetization augmentation part 2.0424861 magnetization Broyden mixing: rms(total) = 0.14659E-01 rms(broyden)= 0.14657E-01 rms(prec ) = 0.33390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5490 2.6870 1.9238 1.0434 1.1589 1.2404 1.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2859.61887678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35425706 PAW double counting = 5733.35057301 -5671.92321365 entropy T*S EENTRO = 0.01743928 eigenvalues EBANDS = -568.13329864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37452046 eV energy without entropy = -90.39195974 energy(sigma->0) = -90.38033355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3460024E-02 (-0.7964664E-03) number of electron 50.0000130 magnetization augmentation part 2.0472430 magnetization Broyden mixing: rms(total) = 0.13857E-01 rms(broyden)= 0.13846E-01 rms(prec ) = 0.24173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5222 2.6330 2.6330 0.9562 1.1344 1.1344 1.0821 1.0821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2862.06102393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42302098 PAW double counting = 5730.84361394 -5669.40182130 entropy T*S EENTRO = 0.01741203 eigenvalues EBANDS = -565.77778146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37798048 eV energy without entropy = -90.39539251 energy(sigma->0) = -90.38378449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2562938E-02 (-0.1798151E-03) number of electron 50.0000130 magnetization augmentation part 2.0457888 magnetization Broyden mixing: rms(total) = 0.79987E-02 rms(broyden)= 0.79971E-02 rms(prec ) = 0.15314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6572 3.3369 2.5257 2.1331 0.9366 1.0925 1.0925 1.0702 1.0702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2862.91809773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40774124 PAW double counting = 5711.44120816 -5649.99674904 entropy T*S EENTRO = 0.01732578 eigenvalues EBANDS = -564.91057109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38054342 eV energy without entropy = -90.39786920 energy(sigma->0) = -90.38631868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3124789E-02 (-0.1444697E-03) number of electron 50.0000130 magnetization augmentation part 2.0443553 magnetization Broyden mixing: rms(total) = 0.62101E-02 rms(broyden)= 0.62072E-02 rms(prec ) = 0.96935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7047 4.3487 2.4165 2.4165 1.1368 1.1368 1.0463 0.8819 0.9792 0.9792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2864.45437461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44734545 PAW double counting = 5723.19186701 -5661.74787719 entropy T*S EENTRO = 0.01722435 eigenvalues EBANDS = -563.41645248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38366821 eV energy without entropy = -90.40089257 energy(sigma->0) = -90.38940966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2152191E-02 (-0.3545889E-04) number of electron 50.0000130 magnetization augmentation part 2.0434291 magnetization Broyden mixing: rms(total) = 0.47036E-02 rms(broyden)= 0.47025E-02 rms(prec ) = 0.69471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7841 5.2232 2.6854 2.3042 1.4903 1.0583 1.0583 1.0853 1.0853 0.9255 0.9255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2864.97848286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46092371 PAW double counting = 5727.72489494 -5666.28385314 entropy T*S EENTRO = 0.01722846 eigenvalues EBANDS = -562.90513078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38582040 eV energy without entropy = -90.40304886 energy(sigma->0) = -90.39156322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1536864E-02 (-0.8076455E-04) number of electron 50.0000130 magnetization augmentation part 2.0454411 magnetization Broyden mixing: rms(total) = 0.35097E-02 rms(broyden)= 0.35054E-02 rms(prec ) = 0.48918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8823 5.9319 2.9947 2.6198 1.8366 1.0235 1.0235 1.1492 1.1492 1.1812 0.9201 0.8757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2864.87753381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44337632 PAW double counting = 5721.10818214 -5659.66264125 entropy T*S EENTRO = 0.01723885 eigenvalues EBANDS = -562.99457877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38735727 eV energy without entropy = -90.40459611 energy(sigma->0) = -90.39310355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.8436757E-03 (-0.1481945E-04) number of electron 50.0000130 magnetization augmentation part 2.0454333 magnetization Broyden mixing: rms(total) = 0.24704E-02 rms(broyden)= 0.24701E-02 rms(prec ) = 0.31076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8585 6.4096 3.0650 2.5142 2.0903 1.0263 1.0263 1.1453 1.1453 1.0982 0.9102 0.9355 0.9355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2864.96567119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44431357 PAW double counting = 5723.75408263 -5662.30907587 entropy T*S EENTRO = 0.01721298 eigenvalues EBANDS = -562.90766233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38820094 eV energy without entropy = -90.40541393 energy(sigma->0) = -90.39393860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1849893E-03 (-0.7016970E-05) number of electron 50.0000130 magnetization augmentation part 2.0451326 magnetization Broyden mixing: rms(total) = 0.10284E-02 rms(broyden)= 0.10273E-02 rms(prec ) = 0.13845E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8849 6.7177 3.2273 2.3785 2.3785 1.0537 1.0537 1.4033 1.1847 1.1847 1.0717 1.0717 0.8894 0.8894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2864.94007685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44269050 PAW double counting = 5724.09996054 -5662.65498966 entropy T*S EENTRO = 0.01720914 eigenvalues EBANDS = -562.93177886 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38838593 eV energy without entropy = -90.40559507 energy(sigma->0) = -90.39412231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) :-0.1762595E-03 (-0.2930626E-05) number of electron 50.0000130 magnetization augmentation part 2.0448163 magnetization Broyden mixing: rms(total) = 0.38275E-03 rms(broyden)= 0.38183E-03 rms(prec ) = 0.59529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9403 7.3467 4.0754 2.6594 2.3050 1.7086 1.0278 1.0278 1.1073 1.1073 1.0733 1.0733 0.9476 0.8526 0.8526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2864.94507113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44342292 PAW double counting = 5725.51924543 -5664.07462946 entropy T*S EENTRO = 0.01720083 eigenvalues EBANDS = -562.92733003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38856219 eV energy without entropy = -90.40576302 energy(sigma->0) = -90.39429580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.5239095E-04 (-0.5784168E-06) number of electron 50.0000130 magnetization augmentation part 2.0447503 magnetization Broyden mixing: rms(total) = 0.52179E-03 rms(broyden)= 0.52168E-03 rms(prec ) = 0.65361E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9075 7.4863 4.0709 2.6293 2.1263 1.8949 1.0900 1.0900 1.1086 1.1086 1.1580 1.1580 0.9915 0.8906 0.9050 0.9050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2864.94709619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44362448 PAW double counting = 5725.88689402 -5664.44235287 entropy T*S EENTRO = 0.01719910 eigenvalues EBANDS = -562.92548238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38861458 eV energy without entropy = -90.40581369 energy(sigma->0) = -90.39434762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.3124160E-04 (-0.5787090E-06) number of electron 50.0000130 magnetization augmentation part 2.0447228 magnetization Broyden mixing: rms(total) = 0.56408E-03 rms(broyden)= 0.56398E-03 rms(prec ) = 0.71315E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9682 7.7053 4.4650 2.6839 2.6839 2.1874 1.6023 1.0365 1.0365 1.1245 1.1245 1.0974 1.0974 0.9378 0.9378 0.8852 0.8852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2864.94947862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44404688 PAW double counting = 5725.31030470 -5663.86595191 entropy T*S EENTRO = 0.01720370 eigenvalues EBANDS = -562.92336982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38864582 eV energy without entropy = -90.40584952 energy(sigma->0) = -90.39438039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.2516087E-04 (-0.5047526E-06) number of electron 50.0000130 magnetization augmentation part 2.0447707 magnetization Broyden mixing: rms(total) = 0.30860E-03 rms(broyden)= 0.30852E-03 rms(prec ) = 0.38742E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9394 7.7543 4.5683 2.7886 2.7886 1.9739 1.9739 1.0696 1.0696 1.0700 1.0700 1.1211 1.1211 0.9991 0.9991 0.9004 0.8787 0.8238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2864.93013862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44309759 PAW double counting = 5724.47645603 -5663.03193349 entropy T*S EENTRO = 0.01720621 eigenvalues EBANDS = -562.94195797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38867098 eV energy without entropy = -90.40587719 energy(sigma->0) = -90.39440639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2164167E-05 (-0.5130924E-06) number of electron 50.0000130 magnetization augmentation part 2.0447707 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.94344806 -Hartree energ DENC = -2864.92117245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44251354 PAW double counting = 5724.32834213 -5662.88364878 entropy T*S EENTRO = 0.01720368 eigenvalues EBANDS = -562.95051052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38867315 eV energy without entropy = -90.40587683 energy(sigma->0) = -90.39440771 -------------------------------------------------------------------------------------------------------- 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 -79.6502 2 -79.6584 3 -79.6729 4 -79.6699 5 -93.1092 6 -93.0781 7 -93.0113 8 -92.7576 9 -39.6453 10 -39.6266 11 -39.6258 12 -39.6230 13 -39.5955 14 -39.7032 15 -39.6566 16 -39.6621 17 -39.7651 18 -44.1476 E-fermi : -5.7586 XC(G=0): -2.6522 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2556 2.00000 2 -24.0242 2.00000 3 -23.6630 2.00000 4 -23.3333 2.00000 5 -14.0629 2.00000 6 -13.4289 2.00000 7 -12.5990 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0.170E+02 0.242E+02 0.305E+02 -.319E-03 0.110E-02 0.168E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67875 2.39946 4.80614 -0.033227 0.011409 0.032983 5.37970 4.77296 3.74029 0.003373 0.013273 -0.019264 3.28241 3.72644 6.69344 0.038110 0.006358 0.028929 2.75546 6.31010 5.99576 -0.360357 -0.406130 0.069952 3.29745 2.42530 5.69413 -0.037601 -0.045662 0.019215 5.93243 3.34201 4.31790 -0.035482 0.014937 -0.022395 2.62454 5.15374 7.17461 -0.020711 0.010805 -0.091012 5.35305 6.41962 3.74742 -0.001998 0.016409 -0.039133 3.27079 1.18949 6.52578 0.021297 0.035165 -0.016859 2.12640 2.47464 4.77413 0.009968 0.014214 -0.010006 6.60405 2.61140 3.21616 0.045425 -0.009759 -0.022030 6.84355 3.58683 5.47327 0.000517 0.018521 -0.014731 1.17275 4.95773 7.38204 -0.111595 -0.048152 0.051619 3.33835 5.56594 8.41447 0.007862 0.033494 -0.009831 3.97097 6.90872 3.47442 0.055092 -0.047916 -0.025773 6.27714 6.93130 2.69375 0.021013 0.001945 0.021523 5.79863 6.93233 5.08304 -0.008324 0.011923 -0.007435 3.39443 7.01716 6.10383 0.406638 0.369167 0.054250 ----------------------------------------------------------------------------------- total drift: 0.031333 0.002948 -0.002132 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3886731486 eV energy without entropy= -90.4058768278 energy(sigma->0) = -90.39440771 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.973 0.005 4.215 2 1.232 2.978 0.005 4.215 3 1.235 2.978 0.005 4.217 4 1.245 2.953 0.011 4.208 5 0.671 0.957 0.307 1.935 6 0.671 0.958 0.309 1.938 7 0.674 0.962 0.300 1.936 8 0.686 0.976 0.204 1.867 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 9.17 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 159.927 User time (sec): 159.147 System time (sec): 0.780 Elapsed time (sec): 160.108 Maximum memory used (kb): 894152. Average memory used (kb): N/A Minor page faults: 129654 Major page faults: 0 Voluntary context switches: 3455