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 07:13:55 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.225 0.493- 6 1.64 5 1.64 2 0.593 0.457 0.418- 8 1.64 6 1.64 3 0.313 0.349 0.676- 7 1.65 5 1.65 4 0.374 0.570 0.534- 8 1.64 7 1.64 5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.614 0.297 0.451- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.300 0.513 0.669- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.596 0.448- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.332 0.097 0.661- 5 1.48 10 0.219 0.216 0.478- 5 1.49 11 0.663 0.230 0.328- 6 1.49 12 0.710 0.284 0.565- 6 1.49 13 0.157 0.553 0.659- 7 1.49 14 0.366 0.568 0.791- 7 1.49 15 0.311 0.910 0.475- 18 0.76 16 0.472 0.654 0.317- 8 1.48 17 0.600 0.687 0.527- 8 1.49 18 0.270 0.847 0.463- 15 0.76 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) 0.472096660 0.225270450 0.493220320 0.592900540 0.456681950 0.417905060 0.313134810 0.349062600 0.676268110 0.374430100 0.570164320 0.533836450 0.330781560 0.218802980 0.576620530 0.613657270 0.297065190 0.451391440 0.300418890 0.513359520 0.668983240 0.511847710 0.596418620 0.448278610 0.331772220 0.096996390 0.661476530 0.219374690 0.215859540 0.477910390 0.663258390 0.230242370 0.328315080 0.710252590 0.284386160 0.564534480 0.157426530 0.553036610 0.659198780 0.365930700 0.568486000 0.790919490 0.311043490 0.909576190 0.474533290 0.471826570 0.653676230 0.317247530 0.599746780 0.686617810 0.527334810 0.270186750 0.846814960 0.463083600 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) 0.47209666 0.22527045 0.49322032 0.59290054 0.45668195 0.41790506 0.31313481 0.34906260 0.67626811 0.37443010 0.57016432 0.53383645 0.33078156 0.21880298 0.57662053 0.61365727 0.29706519 0.45139144 0.30041889 0.51335952 0.66898324 0.51184771 0.59641862 0.44827861 0.33177222 0.09699639 0.66147653 0.21937469 0.21585954 0.47791039 0.66325839 0.23024237 0.32831508 0.71025259 0.28438616 0.56453448 0.15742653 0.55303661 0.65919878 0.36593070 0.56848600 0.79091949 0.31104349 0.90957619 0.47453329 0.47182657 0.65367623 0.31724753 0.59974678 0.68661781 0.52733481 0.27018675 0.84681496 0.46308360 position of ions in cartesian coordinates (Angst): 4.72096660 2.25270450 4.93220320 5.92900540 4.56681950 4.17905060 3.13134810 3.49062600 6.76268110 3.74430100 5.70164320 5.33836450 3.30781560 2.18802980 5.76620530 6.13657270 2.97065190 4.51391440 3.00418890 5.13359520 6.68983240 5.11847710 5.96418620 4.48278610 3.31772220 0.96996390 6.61476530 2.19374690 2.15859540 4.77910390 6.63258390 2.30242370 3.28315080 7.10252590 2.84386160 5.64534480 1.57426530 5.53036610 6.59198780 3.65930700 5.68486000 7.90919490 3.11043490 9.09576190 4.74533290 4.71826570 6.53676230 3.17247530 5.99746780 6.86617810 5.27334810 2.70186750 8.46814960 4.63083600 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 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 : 624 total energy-change (2. order) : 0.3736392E+03 (-0.1427976E+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 = 1067.59474997 -Hartree energ DENC = -2859.26367542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04577813 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00651519 eigenvalues EBANDS = -267.46901345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.63917242 eV energy without entropy = 373.63265723 energy(sigma->0) = 373.63700069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3709586E+03 (-0.3592589E+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 = 1067.59474997 -Hartree energ DENC = -2859.26367542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04577813 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00655506 eigenvalues EBANDS = -638.42763125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.68059449 eV energy without entropy = 2.67403943 energy(sigma->0) = 2.67840947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9933053E+02 (-0.9902651E+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 = 1067.59474997 -Hartree energ DENC = -2859.26367542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04577813 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01423376 eigenvalues EBANDS = -737.76584188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.64993745 eV energy without entropy = -96.66417120 energy(sigma->0) = -96.65468203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4578233E+01 (-0.4566318E+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 = 1067.59474997 -Hartree energ DENC = -2859.26367542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04577813 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01737579 eigenvalues EBANDS = -742.34721672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22817025 eV energy without entropy = -101.24554604 energy(sigma->0) = -101.23396218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9065125E-01 (-0.9060156E-01) number of electron 49.9999904 magnetization augmentation part 2.7017786 magnetization Broyden mixing: rms(total) = 0.22681E+01 rms(broyden)= 0.22672E+01 rms(prec ) = 0.27713E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -2859.26367542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04577813 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01707389 eigenvalues EBANDS = -742.43756607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31882150 eV energy without entropy = -101.33589539 energy(sigma->0) = -101.32451280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8669665E+01 (-0.3097337E+01) number of electron 49.9999920 magnetization augmentation part 2.1327144 magnetization Broyden mixing: rms(total) = 0.11862E+01 rms(broyden)= 0.11858E+01 rms(prec ) = 0.13182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 1.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -2961.16543070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88579958 PAW double counting = 3154.63683019 -3093.02944499 entropy T*S EENTRO = 0.01915204 eigenvalues EBANDS = -637.22596363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.64915635 eV energy without entropy = -92.66830839 energy(sigma->0) = -92.65554036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8601414E+00 (-0.1722575E+00) number of electron 49.9999922 magnetization augmentation part 2.0470895 magnetization Broyden mixing: rms(total) = 0.47948E+00 rms(broyden)= 0.47941E+00 rms(prec ) = 0.58268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 1.1164 1.4417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -2987.46883882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06361877 PAW double counting = 4863.25464649 -4801.77250176 entropy T*S EENTRO = 0.01636622 eigenvalues EBANDS = -612.11220707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78901499 eV energy without entropy = -91.80538122 energy(sigma->0) = -91.79447040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3742051E+00 (-0.5464079E-01) number of electron 49.9999921 magnetization augmentation part 2.0659888 magnetization Broyden mixing: rms(total) = 0.16091E+00 rms(broyden)= 0.16090E+00 rms(prec ) = 0.21927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 2.1903 1.1121 1.1121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3003.00035168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36899651 PAW double counting = 5636.53335359 -5575.06290507 entropy T*S EENTRO = 0.01441548 eigenvalues EBANDS = -597.49821986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41480988 eV energy without entropy = -91.42922535 energy(sigma->0) = -91.41961503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7947879E-01 (-0.1299660E-01) number of electron 49.9999921 magnetization augmentation part 2.0680471 magnetization Broyden mixing: rms(total) = 0.41807E-01 rms(broyden)= 0.41787E-01 rms(prec ) = 0.83949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5777 2.4419 1.0971 1.0971 1.6744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3018.56521167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36588207 PAW double counting = 5932.37589787 -5870.95860720 entropy T*S EENTRO = 0.01428463 eigenvalues EBANDS = -582.79747795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33533108 eV energy without entropy = -91.34961572 energy(sigma->0) = -91.34009263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.7855388E-02 (-0.4398116E-02) number of electron 49.9999921 magnetization augmentation part 2.0576568 magnetization Broyden mixing: rms(total) = 0.29836E-01 rms(broyden)= 0.29824E-01 rms(prec ) = 0.52119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6527 2.4937 2.4937 0.9518 1.1621 1.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3028.37611584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75575712 PAW double counting = 5946.73541815 -5885.33282688 entropy T*S EENTRO = 0.01463789 eigenvalues EBANDS = -573.35424728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32747569 eV energy without entropy = -91.34211358 energy(sigma->0) = -91.33235499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4860426E-02 (-0.1285927E-02) number of electron 49.9999921 magnetization augmentation part 2.0649490 magnetization Broyden mixing: rms(total) = 0.14284E-01 rms(broyden)= 0.14276E-01 rms(prec ) = 0.29137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6767 2.8498 1.9864 1.9864 0.9409 1.1485 1.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3029.51400959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65825948 PAW double counting = 5864.61142851 -5803.16171426 entropy T*S EENTRO = 0.01462719 eigenvalues EBANDS = -572.17082861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33233612 eV energy without entropy = -91.34696332 energy(sigma->0) = -91.33721185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2988320E-02 (-0.2676623E-03) number of electron 49.9999921 magnetization augmentation part 2.0653702 magnetization Broyden mixing: rms(total) = 0.11290E-01 rms(broyden)= 0.11289E-01 rms(prec ) = 0.19067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8116 3.7109 2.5073 2.1636 1.1644 1.1644 0.9386 1.0321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3032.45728147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75764656 PAW double counting = 5883.87742961 -5822.42511496 entropy T*S EENTRO = 0.01462576 eigenvalues EBANDS = -569.33253111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33532444 eV energy without entropy = -91.34995020 energy(sigma->0) = -91.34019969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3737379E-02 (-0.2486969E-03) number of electron 49.9999921 magnetization augmentation part 2.0615820 magnetization Broyden mixing: rms(total) = 0.53066E-02 rms(broyden)= 0.53007E-02 rms(prec ) = 0.91477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8551 4.3538 2.5145 2.2149 1.4754 0.9715 1.0173 1.1469 1.1469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3034.34306125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79012935 PAW double counting = 5890.91840283 -5829.47068895 entropy T*S EENTRO = 0.01469622 eigenvalues EBANDS = -567.47844118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33906182 eV energy without entropy = -91.35375804 energy(sigma->0) = -91.34396056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3056570E-02 (-0.7040998E-04) number of electron 49.9999921 magnetization augmentation part 2.0629850 magnetization Broyden mixing: rms(total) = 0.23953E-02 rms(broyden)= 0.23931E-02 rms(prec ) = 0.46019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9773 5.7920 2.7387 2.3135 1.7526 1.0975 1.0975 0.9332 1.0356 1.0356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3034.53905079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77512585 PAW double counting = 5888.21863280 -5826.76791968 entropy T*S EENTRO = 0.01472361 eigenvalues EBANDS = -567.27353134 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34211839 eV energy without entropy = -91.35684200 energy(sigma->0) = -91.34702626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1378060E-02 (-0.1378280E-04) number of electron 49.9999921 magnetization augmentation part 2.0626638 magnetization Broyden mixing: rms(total) = 0.19346E-02 rms(broyden)= 0.19343E-02 rms(prec ) = 0.32306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9340 6.0125 2.7470 2.0763 2.0763 0.9431 0.9431 1.1400 1.1400 1.1309 1.1309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3034.74425669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77936304 PAW double counting = 5890.22272768 -5828.77415112 entropy T*S EENTRO = 0.01472537 eigenvalues EBANDS = -567.07180589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34349645 eV energy without entropy = -91.35822182 energy(sigma->0) = -91.34840491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.1086684E-02 (-0.1591922E-04) number of electron 49.9999921 magnetization augmentation part 2.0629884 magnetization Broyden mixing: rms(total) = 0.11929E-02 rms(broyden)= 0.11915E-02 rms(prec ) = 0.19355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0232 6.8341 3.2624 2.5689 2.0308 1.2963 1.1619 1.1619 0.9232 0.9232 1.0463 1.0463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3034.66466127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77183325 PAW double counting = 5886.42647188 -5824.97627817 entropy T*S EENTRO = 0.01470051 eigenvalues EBANDS = -567.14655050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34458313 eV energy without entropy = -91.35928365 energy(sigma->0) = -91.34948330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.3737167E-03 (-0.3054142E-05) number of electron 49.9999921 magnetization augmentation part 2.0630011 magnetization Broyden mixing: rms(total) = 0.11674E-02 rms(broyden)= 0.11673E-02 rms(prec ) = 0.15576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0642 7.2028 3.6626 2.6037 2.1795 1.8461 1.0844 1.0844 1.1432 1.1432 0.9130 0.9537 0.9537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3034.68427480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77236563 PAW double counting = 5887.36550277 -5825.91560222 entropy T*S EENTRO = 0.01470610 eigenvalues EBANDS = -567.12755549 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34495685 eV energy without entropy = -91.35966295 energy(sigma->0) = -91.34985888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.1989493E-03 (-0.3692920E-05) number of electron 49.9999921 magnetization augmentation part 2.0628951 magnetization Broyden mixing: rms(total) = 0.53182E-03 rms(broyden)= 0.53106E-03 rms(prec ) = 0.70065E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1018 7.4370 4.3075 2.5893 2.5893 1.8075 1.0789 1.0789 1.1566 1.1566 1.2558 0.9452 0.9602 0.9602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3034.66049881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77166813 PAW double counting = 5886.76486745 -5825.31486343 entropy T*S EENTRO = 0.01471924 eigenvalues EBANDS = -567.15094954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34515580 eV energy without entropy = -91.35987504 energy(sigma->0) = -91.35006221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.7483994E-04 (-0.7535288E-06) number of electron 49.9999921 magnetization augmentation part 2.0628368 magnetization Broyden mixing: rms(total) = 0.25375E-03 rms(broyden)= 0.25365E-03 rms(prec ) = 0.34476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1041 7.7718 4.5208 2.6627 2.5424 1.8516 1.8516 1.0738 1.0738 1.1491 1.1491 0.9688 0.9688 0.9368 0.9368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3034.65377614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77147704 PAW double counting = 5886.99299370 -5825.54310763 entropy T*S EENTRO = 0.01471559 eigenvalues EBANDS = -567.15743437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34523064 eV energy without entropy = -91.35994623 energy(sigma->0) = -91.35013584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.2445685E-04 (-0.4238131E-06) number of electron 49.9999921 magnetization augmentation part 2.0627612 magnetization Broyden mixing: rms(total) = 0.18774E-03 rms(broyden)= 0.18759E-03 rms(prec ) = 0.24152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0809 7.8600 4.7289 2.7724 2.5132 1.8926 1.8926 1.0728 1.0728 1.1614 1.1614 1.1386 1.1386 0.9464 0.9464 0.9161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3034.66933803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77243825 PAW double counting = 5887.58828155 -5826.13861391 entropy T*S EENTRO = 0.01471399 eigenvalues EBANDS = -567.14263812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34525510 eV energy without entropy = -91.35996908 energy(sigma->0) = -91.35015976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.9254212E-05 (-0.1241423E-06) number of electron 49.9999921 magnetization augmentation part 2.0627612 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.59474997 -Hartree energ DENC = -3034.66480258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77222890 PAW double counting = 5887.36076783 -5825.91104510 entropy T*S EENTRO = 0.01471320 eigenvalues EBANDS = -567.14702777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34526435 eV energy without entropy = -91.35997755 energy(sigma->0) = -91.35016875 -------------------------------------------------------------------------------------------------------- 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 -79.7285 2 -79.7086 3 -79.7120 4 -79.7779 5 -93.1585 6 -93.1585 7 -93.1866 8 -93.1521 9 -39.7010 10 -39.6554 11 -39.6695 12 -39.6262 13 -39.7118 14 -39.7183 15 -40.4121 16 -39.6661 17 -39.6842 18 -40.4086 E-fermi : -5.7012 XC(G=0): -2.6027 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3290 2.00000 2 -23.8157 2.00000 3 -23.7867 2.00000 4 -23.2590 2.00000 5 -14.3151 2.00000 6 -13.1658 2.00000 7 -13.0138 2.00000 8 -11.1112 2.00000 9 -10.2588 2.00000 10 -9.6047 2.00000 11 -9.3450 2.00000 12 -9.1940 2.00000 13 -9.1383 2.00000 14 -9.0693 2.00000 15 -8.7803 2.00000 16 -8.6106 2.00000 17 -8.1548 2.00000 18 -7.6367 2.00000 19 -7.5713 2.00000 20 -7.2510 2.00000 21 -7.0464 2.00000 22 -6.8946 2.00000 23 -6.1873 2.00314 24 -6.1551 2.00609 25 -5.8642 1.98761 26 0.1613 0.00000 27 0.4012 0.00000 28 0.5276 0.00000 29 0.5510 0.00000 30 0.7280 0.00000 31 1.3009 0.00000 32 1.3814 0.00000 33 1.5064 0.00000 34 1.5993 0.00000 35 1.6834 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3294 2.00000 2 -23.8162 2.00000 3 -23.7872 2.00000 4 -23.2595 2.00000 5 -14.3153 2.00000 6 -13.1663 2.00000 7 -13.0140 2.00000 8 -11.1118 2.00000 9 -10.2570 2.00000 10 -9.6068 2.00000 11 -9.3446 2.00000 12 -9.1957 2.00000 13 -9.1389 2.00000 14 -9.0695 2.00000 15 -8.7805 2.00000 16 -8.6109 2.00000 17 -8.1557 2.00000 18 -7.6382 2.00000 19 -7.5716 2.00000 20 -7.2516 2.00000 21 -7.0470 2.00000 22 -6.8956 2.00000 23 -6.1883 2.00307 24 -6.1538 2.00624 25 -5.8697 2.00031 26 0.2868 0.00000 27 0.3604 0.00000 28 0.5000 0.00000 29 0.7114 0.00000 30 0.7225 0.00000 31 0.9955 0.00000 32 1.3580 0.00000 33 1.5850 0.00000 34 1.6534 0.00000 35 1.6927 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3295 2.00000 2 -23.8161 2.00000 3 -23.7871 2.00000 4 -23.2596 2.00000 5 -14.3148 2.00000 6 -13.1673 2.00000 7 -13.0145 2.00000 8 -11.1111 2.00000 9 -10.2251 2.00000 10 -9.5930 2.00000 11 -9.4531 2.00000 12 -9.2692 2.00000 13 -9.1850 2.00000 14 -8.8841 2.00000 15 -8.7514 2.00000 16 -8.6086 2.00000 17 -8.1839 2.00000 18 -7.6367 2.00000 19 -7.5702 2.00000 20 -7.2513 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------------------------------------------------------------------------------------- Total -3.0543985 -3.1281526 -3.2310106 0.0697796 -0.2025269 -0.2481039 in kB -4.8936880 -5.0118552 -5.1766520 0.1117993 -0.3244839 -0.3975065 external PRESSURE = -5.0273984 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.147E-04 -.358E-04 -.341E+02 -.378E+02 -.168E+02 0.360E+02 0.397E+02 0.185E+02 -.187E+01 -.193E+01 -.169E+01 -.509E-04 0.882E-05 0.636E-05 0.235E+02 0.780E+01 0.995E+01 -.260E+02 -.117E+02 -.107E+02 0.268E+01 0.411E+01 0.750E+00 0.783E-04 0.124E-04 0.350E-04 ----------------------------------------------------------------------------------------------- -.187E+01 -.782E+01 -.887E+01 0.355E-13 0.124E-13 0.249E-13 0.186E+01 0.781E+01 0.886E+01 0.163E-04 0.544E-03 -.351E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72097 2.25270 4.93220 -0.023530 0.023243 0.024864 5.92901 4.56682 4.17905 -0.070797 -0.044304 0.081455 3.13135 3.49063 6.76268 0.019314 0.038070 -0.064052 3.74430 5.70164 5.33836 -0.071363 -0.050328 0.027369 3.30782 2.18803 5.76621 0.009670 0.024405 0.023049 6.13657 2.97065 4.51391 0.029541 0.005117 0.010844 3.00419 5.13360 6.68983 -0.012961 -0.052988 0.030663 5.11848 5.96419 4.48279 0.079683 -0.024437 -0.116260 3.31772 0.96996 6.61477 0.008265 0.017884 0.033972 2.19375 2.15860 4.77910 -0.002382 0.005977 -0.010865 6.63258 2.30242 3.28315 0.002062 0.019280 0.015773 7.10253 2.84386 5.64534 -0.036164 -0.000798 -0.038790 1.57427 5.53037 6.59199 0.004545 -0.030928 0.030135 3.65931 5.68486 7.90919 -0.017623 -0.014697 -0.030499 3.11043 9.09576 4.74533 -0.116523 -0.180226 -0.037564 4.71827 6.53676 3.17248 0.026341 0.053783 0.021596 5.99747 6.86618 5.27335 0.057766 0.034234 -0.025371 2.70187 8.46815 4.63084 0.114153 0.176714 0.023682 ----------------------------------------------------------------------------------- total drift: -0.007732 -0.013546 -0.006128 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3452643505 eV energy without entropy= -91.3599775538 energy(sigma->0) = -91.35016875 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.979 0.004 4.217 2 1.235 2.975 0.005 4.215 3 1.238 2.965 0.005 4.209 4 1.235 2.978 0.005 4.218 5 0.672 0.954 0.305 1.931 6 0.671 0.953 0.307 1.930 7 0.673 0.955 0.304 1.931 8 0.673 0.956 0.308 1.937 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 153.740 User time (sec): 152.453 System time (sec): 1.288 Elapsed time (sec): 154.082 Maximum memory used (kb): 887980. Average memory used (kb): N/A Minor page faults: 174163 Major page faults: 0 Voluntary context switches: 3807