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 05:49:25 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.465 0.255 0.489- 6 1.64 5 1.65 2 0.546 0.503 0.418- 6 1.63 8 1.64 3 0.292 0.349 0.677- 5 1.64 7 1.64 4 0.276 0.586 0.562- 18 0.97 7 1.66 5 0.325 0.229 0.571- 10 1.48 9 1.49 3 1.64 1 1.65 6 0.593 0.349 0.445- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.251 0.506 0.704- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.568 0.664 0.399- 15 1.48 16 1.49 17 1.49 2 1.64 9 0.341 0.103 0.649- 5 1.49 10 0.216 0.218 0.470- 5 1.48 11 0.647 0.292 0.318- 6 1.49 12 0.695 0.345 0.554- 6 1.50 13 0.108 0.517 0.746- 7 1.50 14 0.343 0.557 0.810- 7 1.49 15 0.439 0.733 0.423- 8 1.48 16 0.612 0.691 0.260- 8 1.49 17 0.671 0.713 0.495- 8 1.49 18 0.222 0.664 0.542- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.465275440 0.254926720 0.488606800 0.546439900 0.502773320 0.418361330 0.291524860 0.348871850 0.677038840 0.275737060 0.586081350 0.561581910 0.325114900 0.229117450 0.570835000 0.592619760 0.348664060 0.444629160 0.251045070 0.505843760 0.704372920 0.567753170 0.664418550 0.399334010 0.341267930 0.103133370 0.648918790 0.216460380 0.217763500 0.470434180 0.647210160 0.291522240 0.317875730 0.695235100 0.345036440 0.553549380 0.107893730 0.516863530 0.746133420 0.342717380 0.556897480 0.809674620 0.438683850 0.732603660 0.423144280 0.611929860 0.690864770 0.259605680 0.671237440 0.713187040 0.494934010 0.221940020 0.663948760 0.542028080 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) 0.46527544 0.25492672 0.48860680 0.54643990 0.50277332 0.41836133 0.29152486 0.34887185 0.67703884 0.27573706 0.58608135 0.56158191 0.32511490 0.22911745 0.57083500 0.59261976 0.34866406 0.44462916 0.25104507 0.50584376 0.70437292 0.56775317 0.66441855 0.39933401 0.34126793 0.10313337 0.64891879 0.21646038 0.21776350 0.47043418 0.64721016 0.29152224 0.31787573 0.69523510 0.34503644 0.55354938 0.10789373 0.51686353 0.74613342 0.34271738 0.55689748 0.80967462 0.43868385 0.73260366 0.42314428 0.61192986 0.69086477 0.25960568 0.67123744 0.71318704 0.49493401 0.22194002 0.66394876 0.54202808 position of ions in cartesian coordinates (Angst): 4.65275440 2.54926720 4.88606800 5.46439900 5.02773320 4.18361330 2.91524860 3.48871850 6.77038840 2.75737060 5.86081350 5.61581910 3.25114900 2.29117450 5.70835000 5.92619760 3.48664060 4.44629160 2.51045070 5.05843760 7.04372920 5.67753170 6.64418550 3.99334010 3.41267930 1.03133370 6.48918790 2.16460380 2.17763500 4.70434180 6.47210160 2.91522240 3.17875730 6.95235100 3.45036440 5.53549380 1.07893730 5.16863530 7.46133420 3.42717380 5.56897480 8.09674620 4.38683850 7.32603660 4.23144280 6.11929860 6.90864770 2.59605680 6.71237440 7.13187040 4.94934010 2.21940020 6.63948760 5.42028080 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1340 Maximum index for augmentation-charges 4059 (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) : 0.3655685E+03 (-0.1432459E+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 = 921.51593316 -Hartree energ DENC = -2715.21617015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86825747 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00608409 eigenvalues EBANDS = -273.31821518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.56853920 eV energy without entropy = 365.57462329 energy(sigma->0) = 365.57056723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3637172E+03 (-0.3510270E+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 = 921.51593316 -Hartree energ DENC = -2715.21617015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86825747 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00667664 eigenvalues EBANDS = -637.04813888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.85137623 eV energy without entropy = 1.84469959 energy(sigma->0) = 1.84915069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9781107E+02 (-0.9750543E+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 = 921.51593316 -Hartree energ DENC = -2715.21617015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86825747 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02209602 eigenvalues EBANDS = -734.87463229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.95969780 eV energy without entropy = -95.98179382 energy(sigma->0) = -95.96706314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4325117E+01 (-0.4316424E+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 = 921.51593316 -Hartree energ DENC = -2715.21617015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86825747 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02679659 eigenvalues EBANDS = -739.20445032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28481526 eV energy without entropy = -100.31161185 energy(sigma->0) = -100.29374746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8344619E-01 (-0.8341955E-01) number of electron 49.9999946 magnetization augmentation part 2.6825272 magnetization Broyden mixing: rms(total) = 0.22309E+01 rms(broyden)= 0.22299E+01 rms(prec ) = 0.27453E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2715.21617015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86825747 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02654616 eigenvalues EBANDS = -739.28764609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36826145 eV energy without entropy = -100.39480762 energy(sigma->0) = -100.37711018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8705401E+01 (-0.3115938E+01) number of electron 49.9999956 magnetization augmentation part 2.1178375 magnetization Broyden mixing: rms(total) = 0.11644E+01 rms(broyden)= 0.11640E+01 rms(prec ) = 0.13022E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1711 1.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2819.48131913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62044426 PAW double counting = 3111.79283871 -3050.22425064 entropy T*S EENTRO = 0.02527266 eigenvalues EBANDS = -631.54693111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66286089 eV energy without entropy = -91.68813355 energy(sigma->0) = -91.67128511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8614082E+00 (-0.1785706E+00) number of electron 49.9999956 magnetization augmentation part 2.0346754 magnetization Broyden mixing: rms(total) = 0.48306E+00 rms(broyden)= 0.48299E+00 rms(prec ) = 0.59396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 1.1286 1.4145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2846.46537768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73001725 PAW double counting = 4732.00071145 -4670.55129715 entropy T*S EENTRO = 0.02695944 eigenvalues EBANDS = -605.69355035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80145267 eV energy without entropy = -90.82841211 energy(sigma->0) = -90.81043915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4113908E+00 (-0.5635070E-01) number of electron 49.9999956 magnetization augmentation part 2.0547239 magnetization Broyden mixing: rms(total) = 0.16854E+00 rms(broyden)= 0.16850E+00 rms(prec ) = 0.23613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4443 2.1547 1.0891 1.0891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2862.79747227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.02555170 PAW double counting = 5467.78038780 -5406.34560975 entropy T*S EENTRO = 0.02447734 eigenvalues EBANDS = -590.22848108 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39006191 eV energy without entropy = -90.41453925 energy(sigma->0) = -90.39822102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9260283E-01 (-0.1268959E-01) number of electron 49.9999955 magnetization augmentation part 2.0605468 magnetization Broyden mixing: rms(total) = 0.50556E-01 rms(broyden)= 0.50510E-01 rms(prec ) = 0.10101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 2.2740 1.1374 1.1374 0.8824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2877.95594949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97320666 PAW double counting = 5763.10365694 -5701.71903133 entropy T*S EENTRO = 0.02647037 eigenvalues EBANDS = -575.87689658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29745907 eV energy without entropy = -90.32392944 energy(sigma->0) = -90.30628253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1139880E-01 (-0.3728274E-02) number of electron 49.9999955 magnetization augmentation part 2.0529810 magnetization Broyden mixing: rms(total) = 0.35951E-01 rms(broyden)= 0.35936E-01 rms(prec ) = 0.71726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 2.2199 1.5198 0.8860 1.0369 1.0369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2884.25480375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25999530 PAW double counting = 5802.56850037 -5741.19969379 entropy T*S EENTRO = 0.02629723 eigenvalues EBANDS = -569.83743998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28606027 eV energy without entropy = -90.31235750 energy(sigma->0) = -90.29482602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2326001E-02 (-0.1160164E-02) number of electron 49.9999956 magnetization augmentation part 2.0510770 magnetization Broyden mixing: rms(total) = 0.28674E-01 rms(broyden)= 0.28613E-01 rms(prec ) = 0.57469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 2.3487 2.3487 1.0575 1.0575 0.7924 0.7924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2887.87862088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33837692 PAW double counting = 5774.53189183 -5713.13975787 entropy T*S EENTRO = 0.02441828 eigenvalues EBANDS = -566.31577891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28838627 eV energy without entropy = -90.31280455 energy(sigma->0) = -90.29652570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.9830931E-03 (-0.4408090E-03) number of electron 49.9999956 magnetization augmentation part 2.0509586 magnetization Broyden mixing: rms(total) = 0.11782E-01 rms(broyden)= 0.11735E-01 rms(prec ) = 0.29096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 2.5954 2.5954 1.1714 1.1714 0.9719 0.7704 0.7704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2891.41642676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43980553 PAW double counting = 5762.88343786 -5701.47868746 entropy T*S EENTRO = 0.02576835 eigenvalues EBANDS = -562.89435125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28936937 eV energy without entropy = -90.31513772 energy(sigma->0) = -90.29795882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.4202925E-02 (-0.3253819E-03) number of electron 49.9999956 magnetization augmentation part 2.0525826 magnetization Broyden mixing: rms(total) = 0.97567E-02 rms(broyden)= 0.97542E-02 rms(prec ) = 0.19591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 2.9595 2.5351 1.6277 1.1297 1.1297 0.9246 0.7499 0.7499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2893.09635637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44860192 PAW double counting = 5745.26582055 -5683.84269435 entropy T*S EENTRO = 0.02520567 eigenvalues EBANDS = -561.24523407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29357229 eV energy without entropy = -90.31877796 energy(sigma->0) = -90.30197418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3634788E-02 (-0.8083581E-04) number of electron 49.9999956 magnetization augmentation part 2.0520337 magnetization Broyden mixing: rms(total) = 0.46800E-02 rms(broyden)= 0.46692E-02 rms(prec ) = 0.10710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7028 4.6949 2.6354 2.1985 1.1345 1.1345 1.0869 0.9390 0.7508 0.7508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2894.62079893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48005497 PAW double counting = 5743.29149403 -5681.86836398 entropy T*S EENTRO = 0.02561650 eigenvalues EBANDS = -559.75629402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29720708 eV energy without entropy = -90.32282358 energy(sigma->0) = -90.30574591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3183159E-02 (-0.6772303E-04) number of electron 49.9999956 magnetization augmentation part 2.0510753 magnetization Broyden mixing: rms(total) = 0.31927E-02 rms(broyden)= 0.31911E-02 rms(prec ) = 0.59631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6875 4.9675 2.6312 2.3063 1.1705 1.1705 1.0941 1.0941 0.9483 0.7461 0.7461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2895.37408971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48209159 PAW double counting = 5739.54345549 -5678.12073554 entropy T*S EENTRO = 0.02546957 eigenvalues EBANDS = -559.00766600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30039024 eV energy without entropy = -90.32585981 energy(sigma->0) = -90.30888010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2026045E-02 (-0.2367225E-04) number of electron 49.9999956 magnetization augmentation part 2.0516249 magnetization Broyden mixing: rms(total) = 0.18666E-02 rms(broyden)= 0.18653E-02 rms(prec ) = 0.37579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8188 5.9952 2.8598 2.4261 1.9648 1.1322 1.1322 0.7507 0.7507 1.0399 1.0399 0.9146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2895.46235542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47666988 PAW double counting = 5740.24141087 -5678.81770498 entropy T*S EENTRO = 0.02557225 eigenvalues EBANDS = -558.91709324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30241628 eV energy without entropy = -90.32798854 energy(sigma->0) = -90.31094037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1206665E-02 (-0.1852750E-04) number of electron 49.9999956 magnetization augmentation part 2.0519740 magnetization Broyden mixing: rms(total) = 0.21139E-02 rms(broyden)= 0.21118E-02 rms(prec ) = 0.29155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7818 6.0406 2.8067 2.5680 2.1402 1.0781 1.0781 1.1385 1.1385 0.9464 0.9464 0.7503 0.7503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2895.42141553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46878176 PAW double counting = 5740.06822446 -5678.64458589 entropy T*S EENTRO = 0.02543338 eigenvalues EBANDS = -558.95114547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30362295 eV energy without entropy = -90.32905633 energy(sigma->0) = -90.31210074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.4173484E-03 (-0.1305196E-04) number of electron 49.9999956 magnetization augmentation part 2.0514501 magnetization Broyden mixing: rms(total) = 0.13727E-02 rms(broyden)= 0.13713E-02 rms(prec ) = 0.18649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8686 6.8749 3.6522 2.4331 2.4331 1.1602 1.1602 1.2105 1.2105 0.7518 0.7518 1.0732 0.8813 0.6995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2895.48377748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47173477 PAW double counting = 5742.60763575 -5681.18504847 entropy T*S EENTRO = 0.02543778 eigenvalues EBANDS = -558.89110702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30404030 eV energy without entropy = -90.32947808 energy(sigma->0) = -90.31251956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.1397516E-03 (-0.3474154E-05) number of electron 49.9999956 magnetization augmentation part 2.0514288 magnetization Broyden mixing: rms(total) = 0.14893E-02 rms(broyden)= 0.14891E-02 rms(prec ) = 0.19101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7939 6.9695 3.7324 2.4416 2.4416 1.4554 1.1205 1.1205 1.0658 1.0658 0.8891 0.7506 0.7506 0.6553 0.6553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2895.45786538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47001881 PAW double counting = 5742.44969292 -5681.02680164 entropy T*S EENTRO = 0.02544546 eigenvalues EBANDS = -558.91575456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30418005 eV energy without entropy = -90.32962551 energy(sigma->0) = -90.31266187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3938809E-04 (-0.7399847E-06) number of electron 49.9999956 magnetization augmentation part 2.0514453 magnetization Broyden mixing: rms(total) = 0.92267E-03 rms(broyden)= 0.92255E-03 rms(prec ) = 0.11759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8982 7.3084 3.9755 2.4862 2.4862 1.8451 1.8451 1.0303 1.0303 1.1140 1.1140 0.7506 0.7506 0.9157 0.9157 0.9048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2895.45950000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47038661 PAW double counting = 5742.30777507 -5680.88486559 entropy T*S EENTRO = 0.02545473 eigenvalues EBANDS = -558.91455463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30421944 eV energy without entropy = -90.32967417 energy(sigma->0) = -90.31270435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 529 total energy-change (2. order) :-0.9782978E-04 (-0.4148487E-05) number of electron 49.9999956 magnetization augmentation part 2.0516415 magnetization Broyden mixing: rms(total) = 0.69394E-03 rms(broyden)= 0.69266E-03 rms(prec ) = 0.89178E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8792 7.6026 4.3538 2.6114 2.6114 2.0968 1.5043 0.9843 0.9843 1.0823 1.0823 0.7508 0.7508 0.9896 0.9896 0.8917 0.7816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2895.42922776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46908353 PAW double counting = 5740.54361453 -5679.12041911 entropy T*S EENTRO = 0.02546131 eigenvalues EBANDS = -558.94391413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30431727 eV energy without entropy = -90.32977857 energy(sigma->0) = -90.31280437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1079939E-04 (-0.3889423E-06) number of electron 49.9999956 magnetization augmentation part 2.0516262 magnetization Broyden mixing: rms(total) = 0.51621E-03 rms(broyden)= 0.51620E-03 rms(prec ) = 0.64171E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8396 7.6479 4.5712 2.7792 2.4608 2.0532 1.0310 1.0310 1.3618 1.0551 1.0551 0.7507 0.7507 1.0586 1.0586 0.9025 0.9025 0.8028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2895.44036626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46985667 PAW double counting = 5740.85756788 -5679.43453813 entropy T*S EENTRO = 0.02546191 eigenvalues EBANDS = -558.93339450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30432807 eV energy without entropy = -90.32978998 energy(sigma->0) = -90.31281537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3091924E-05 (-0.3626690E-06) number of electron 49.9999956 magnetization augmentation part 2.0516262 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.51593316 -Hartree energ DENC = -2895.44354075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47002534 PAW double counting = 5741.06027055 -5679.63729175 entropy T*S EENTRO = 0.02546465 eigenvalues EBANDS = -558.93034356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30433116 eV energy without entropy = -90.32979581 energy(sigma->0) = -90.31281937 -------------------------------------------------------------------------------------------------------- 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 -79.6269 2 -79.5996 3 -79.5947 4 -79.5121 5 -93.0616 6 -93.0715 7 -92.9326 8 -92.6069 9 -39.5944 10 -39.6034 11 -39.5632 12 -39.5929 13 -39.5062 14 -39.4167 15 -39.5826 16 -39.5671 17 -39.6306 18 -43.9706 E-fermi : -5.6807 XC(G=0): -2.6584 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1631 2.00000 2 -23.9056 2.00000 3 -23.5917 2.00000 4 -23.2671 2.00000 5 -14.0754 2.00000 6 -13.3928 2.00000 7 -12.4918 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-.136E+02 0.291E+02 0.128E+02 0.172E-02 -.346E-02 -.176E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65275 2.54927 4.88607 0.004669 0.104348 0.066588 5.46440 5.02773 4.18361 0.031616 -0.178476 0.020612 2.91525 3.48872 6.77039 -0.037202 0.077784 0.103707 2.75737 5.86081 5.61582 -0.043705 -0.075047 0.110125 3.25115 2.29117 5.70835 0.191593 -0.040829 -0.054789 5.92620 3.48664 4.44629 0.045671 -0.164564 -0.029519 2.51045 5.05844 7.04373 -0.005572 -0.049112 -0.072210 5.67753 6.64419 3.99334 -0.000200 -0.019341 -0.067227 3.41268 1.03133 6.48919 -0.017048 0.057297 -0.025275 2.16460 2.17763 4.70434 -0.094611 -0.014474 -0.052916 6.47210 2.91522 3.17876 -0.035949 0.023303 0.071709 6.95235 3.45036 5.53549 -0.066416 0.021317 -0.040901 1.07894 5.16864 7.46133 0.067550 -0.044166 0.001270 3.42717 5.56897 8.09675 -0.015848 -0.016709 0.037992 4.38684 7.32604 4.23144 -0.037540 0.146675 -0.003179 6.11930 6.90865 2.59606 0.077947 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2.952 0.010 4.207 5 0.670 0.955 0.309 1.934 6 0.667 0.955 0.313 1.935 7 0.673 0.958 0.299 1.931 8 0.688 0.984 0.207 1.878 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.76 1.15 26.07 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.691 User time (sec): 160.451 System time (sec): 1.240 Elapsed time (sec): 161.895 Maximum memory used (kb): 895376. Average memory used (kb): N/A Minor page faults: 124687 Major page faults: 0 Voluntary context switches: 3509