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 10:24:32 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 0.461 0.281 0.490- 5 1.64 6 1.65 2 0.593 0.499 0.556- 6 1.64 8 1.66 3 0.229 0.352 0.625- 7 1.65 5 1.66 4 0.336 0.576 0.534- 7 1.65 8 1.75 5 0.318 0.231 0.554- 9 1.48 10 1.49 1 1.64 3 1.66 6 0.608 0.355 0.480- 12 1.48 11 1.49 2 1.64 1 1.65 7 0.266 0.507 0.667- 14 1.49 13 1.52 4 1.65 3 1.65 8 0.497 0.609 0.476- 16 1.46 17 1.53 2 1.66 4 1.75 9 0.347 0.137 0.663- 5 1.48 10 0.240 0.172 0.441- 5 1.49 11 0.633 0.387 0.337- 6 1.49 12 0.715 0.273 0.542- 6 1.48 13 0.142 0.578 0.717- 7 1.52 14 0.375 0.518 0.767- 7 1.49 15 0.418 0.767 0.454- 16 0.475 0.585 0.333- 8 1.46 17 0.602 0.720 0.469- 8 1.53 18 0.354 0.725 0.424- 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) 0.461124040 0.280585500 0.490409720 0.593178010 0.499489400 0.556202710 0.228684690 0.351515470 0.625462240 0.335711910 0.576290980 0.534354950 0.318094780 0.231494860 0.553524520 0.608064450 0.354718970 0.479921650 0.265826530 0.507124210 0.666845040 0.497399720 0.608941480 0.475749460 0.346536830 0.136613970 0.663114960 0.240424360 0.171743170 0.441318250 0.633171300 0.387215580 0.336556190 0.714890280 0.273138150 0.542477280 0.141978810 0.578392480 0.717394010 0.375258640 0.518310630 0.766721360 0.418346620 0.766658730 0.454043000 0.475250260 0.584698880 0.333428540 0.602069840 0.720383530 0.469049530 0.354075130 0.725202340 0.424485110 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) 0.46112404 0.28058550 0.49040972 0.59317801 0.49948940 0.55620271 0.22868469 0.35151547 0.62546224 0.33571191 0.57629098 0.53435495 0.31809478 0.23149486 0.55352452 0.60806445 0.35471897 0.47992165 0.26582653 0.50712421 0.66684504 0.49739972 0.60894148 0.47574946 0.34653683 0.13661397 0.66311496 0.24042436 0.17174317 0.44131825 0.63317130 0.38721558 0.33655619 0.71489028 0.27313815 0.54247728 0.14197881 0.57839248 0.71739401 0.37525864 0.51831063 0.76672136 0.41834662 0.76665873 0.45404300 0.47525026 0.58469888 0.33342854 0.60206984 0.72038353 0.46904953 0.35407513 0.72520234 0.42448511 position of ions in cartesian coordinates (Angst): 4.61124040 2.80585500 4.90409720 5.93178010 4.99489400 5.56202710 2.28684690 3.51515470 6.25462240 3.35711910 5.76290980 5.34354950 3.18094780 2.31494860 5.53524520 6.08064450 3.54718970 4.79921650 2.65826530 5.07124210 6.66845040 4.97399720 6.08941480 4.75749460 3.46536830 1.36613970 6.63114960 2.40424360 1.71743170 4.41318250 6.33171300 3.87215580 3.36556190 7.14890280 2.73138150 5.42477280 1.41978810 5.78392480 7.17394010 3.75258640 5.18310630 7.66721360 4.18346620 7.66658730 4.54043000 4.75250260 5.84698880 3.33428540 6.02069840 7.20383530 4.69049530 3.54075130 7.25202340 4.24485110 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1344 Maximum index for augmentation-charges 4066 (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) : 0.3755879E+03 (-0.1433262E+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 = 1211.02128020 -Hartree energ DENC = -3002.50309312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87982701 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00079770 eigenvalues EBANDS = -266.53572911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.58790067 eV energy without entropy = 375.58710297 energy(sigma->0) = 375.58763477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3707932E+03 (-0.3587977E+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 = 1211.02128020 -Hartree energ DENC = -3002.50309312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87982701 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00698667 eigenvalues EBANDS = -637.33515431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.79466444 eV energy without entropy = 4.78767777 energy(sigma->0) = 4.79233555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9911646E+02 (-0.9872184E+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 = 1211.02128020 -Hartree energ DENC = -3002.50309312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87982701 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02718561 eigenvalues EBANDS = -736.47181477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.32179708 eV energy without entropy = -94.34898269 energy(sigma->0) = -94.33085895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4601806E+01 (-0.4583018E+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 = 1211.02128020 -Hartree energ DENC = -3002.50309312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87982701 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02449056 eigenvalues EBANDS = -741.07092620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.92360355 eV energy without entropy = -98.94809412 energy(sigma->0) = -98.93176707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9396150E-01 (-0.9390483E-01) number of electron 50.0000018 magnetization augmentation part 2.6607321 magnetization Broyden mixing: rms(total) = 0.22179E+01 rms(broyden)= 0.22170E+01 rms(prec ) = 0.27194E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3002.50309312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87982701 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02454202 eigenvalues EBANDS = -741.16493916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.01756505 eV energy without entropy = -99.04210708 energy(sigma->0) = -99.02574573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8346227E+01 (-0.2964129E+01) number of electron 50.0000014 magnetization augmentation part 2.0890177 magnetization Broyden mixing: rms(total) = 0.11577E+01 rms(broyden)= 0.11574E+01 rms(prec ) = 0.12911E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1777 1.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3103.80515776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.42897054 PAW double counting = 3109.13564279 -3047.44749868 entropy T*S EENTRO = 0.01782192 eigenvalues EBANDS = -636.65754833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67133812 eV energy without entropy = -90.68916005 energy(sigma->0) = -90.67727876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8146197E+00 (-0.1725920E+00) number of electron 50.0000014 magnetization augmentation part 2.0062488 magnetization Broyden mixing: rms(total) = 0.48098E+00 rms(broyden)= 0.48091E+00 rms(prec ) = 0.58952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 1.1214 1.4352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3130.12455638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.39867695 PAW double counting = 4727.07986217 -4665.46945626 entropy T*S EENTRO = 0.01993270 eigenvalues EBANDS = -611.41760900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.85671843 eV energy without entropy = -89.87665113 energy(sigma->0) = -89.86336266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3958691E+00 (-0.5790522E-01) number of electron 50.0000014 magnetization augmentation part 2.0308617 magnetization Broyden mixing: rms(total) = 0.16050E+00 rms(broyden)= 0.16049E+00 rms(prec ) = 0.22645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 2.1847 1.1048 1.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3146.80862251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.62674726 PAW double counting = 5478.96595544 -5417.34104670 entropy T*S EENTRO = 0.02228058 eigenvalues EBANDS = -595.58259477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.46084931 eV energy without entropy = -89.48312989 energy(sigma->0) = -89.46827617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9482445E-01 (-0.1304414E-01) number of electron 50.0000015 magnetization augmentation part 2.0303157 magnetization Broyden mixing: rms(total) = 0.44464E-01 rms(broyden)= 0.44443E-01 rms(prec ) = 0.91695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 2.3375 1.0782 1.0782 1.4371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3163.75534995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61287262 PAW double counting = 5768.35710902 -5706.78407607 entropy T*S EENTRO = 0.02258334 eigenvalues EBANDS = -579.47559522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36602486 eV energy without entropy = -89.38860820 energy(sigma->0) = -89.37355264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1106053E-01 (-0.3390068E-02) number of electron 50.0000015 magnetization augmentation part 2.0219727 magnetization Broyden mixing: rms(total) = 0.29646E-01 rms(broyden)= 0.29637E-01 rms(prec ) = 0.58911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6260 2.4580 2.4580 0.9458 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3172.07382533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92964257 PAW double counting = 5781.67958540 -5720.11483202 entropy T*S EENTRO = 0.02287246 eigenvalues EBANDS = -571.45483880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.35496433 eV energy without entropy = -89.37783679 energy(sigma->0) = -89.36258848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2702404E-02 (-0.1135934E-02) number of electron 50.0000014 magnetization augmentation part 2.0273416 magnetization Broyden mixing: rms(total) = 0.17346E-01 rms(broyden)= 0.17336E-01 rms(prec ) = 0.34782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 2.6069 2.2674 1.0425 1.0425 1.0738 1.0738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3175.85893023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94841525 PAW double counting = 5707.86689076 -5646.26325407 entropy T*S EENTRO = 0.02359175 eigenvalues EBANDS = -567.73081160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.35766674 eV energy without entropy = -89.38125849 energy(sigma->0) = -89.36553065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1484615E-02 (-0.3264128E-03) number of electron 50.0000014 magnetization augmentation part 2.0234761 magnetization Broyden mixing: rms(total) = 0.10331E-01 rms(broyden)= 0.10326E-01 rms(prec ) = 0.24366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5869 2.9037 2.5409 1.4494 1.1528 0.9621 1.0498 1.0498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3178.06457130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02871141 PAW double counting = 5725.35624462 -5663.75750898 entropy T*S EENTRO = 0.02351058 eigenvalues EBANDS = -565.60196907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.35915135 eV energy without entropy = -89.38266193 energy(sigma->0) = -89.36698821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.4596278E-02 (-0.3821941E-03) number of electron 50.0000015 magnetization augmentation part 2.0267158 magnetization Broyden mixing: rms(total) = 0.10877E-01 rms(broyden)= 0.10872E-01 rms(prec ) = 0.17454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6274 3.3587 2.2977 2.2977 0.9321 1.1251 1.1251 0.9412 0.9412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3179.63113601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01546406 PAW double counting = 5704.69659481 -5643.07898648 entropy T*S EENTRO = 0.02369466 eigenvalues EBANDS = -564.04581006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36374763 eV energy without entropy = -89.38744228 energy(sigma->0) = -89.37164585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.2426026E-02 (-0.1132220E-03) number of electron 50.0000015 magnetization augmentation part 2.0248194 magnetization Broyden mixing: rms(total) = 0.36184E-02 rms(broyden)= 0.36146E-02 rms(prec ) = 0.86460E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7037 4.3819 2.5851 2.1761 1.0352 1.0352 1.1172 1.1172 1.0116 0.8740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3180.84847931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04988373 PAW double counting = 5714.17765786 -5652.56512065 entropy T*S EENTRO = 0.02386366 eigenvalues EBANDS = -562.86041035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36617366 eV energy without entropy = -89.39003732 energy(sigma->0) = -89.37412821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3309986E-02 (-0.6483385E-04) number of electron 50.0000014 magnetization augmentation part 2.0246156 magnetization Broyden mixing: rms(total) = 0.37292E-02 rms(broyden)= 0.37269E-02 rms(prec ) = 0.62342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8156 5.6189 2.6652 2.3450 1.6153 0.9751 0.9751 1.0924 1.0924 0.8880 0.8880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3181.29443649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04494673 PAW double counting = 5714.74239177 -5653.12967797 entropy T*S EENTRO = 0.02394006 eigenvalues EBANDS = -562.41307913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36948364 eV energy without entropy = -89.39342370 energy(sigma->0) = -89.37746366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2208195E-02 (-0.1771900E-04) number of electron 50.0000014 magnetization augmentation part 2.0244728 magnetization Broyden mixing: rms(total) = 0.23676E-02 rms(broyden)= 0.23673E-02 rms(prec ) = 0.37054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9124 6.3714 2.8974 2.4861 2.0227 1.0357 1.0357 1.1064 1.1064 1.0832 0.9006 0.9908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3181.46179792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04370603 PAW double counting = 5718.28433942 -5656.67285732 entropy T*S EENTRO = 0.02392877 eigenvalues EBANDS = -562.24544221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37169184 eV energy without entropy = -89.39562060 energy(sigma->0) = -89.37966809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1374756E-02 (-0.3157596E-04) number of electron 50.0000015 magnetization augmentation part 2.0251725 magnetization Broyden mixing: rms(total) = 0.19681E-02 rms(broyden)= 0.19663E-02 rms(prec ) = 0.26578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9479 6.9347 3.4793 2.5605 2.1267 1.4260 1.0201 1.0201 1.0953 1.0953 0.8952 0.8607 0.8607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3181.38554804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03474286 PAW double counting = 5716.10288878 -5654.49053239 entropy T*S EENTRO = 0.02390259 eigenvalues EBANDS = -562.31495178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37306659 eV energy without entropy = -89.39696918 energy(sigma->0) = -89.38103412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2784243E-03 (-0.2321980E-05) number of electron 50.0000015 magnetization augmentation part 2.0251210 magnetization Broyden mixing: rms(total) = 0.14605E-02 rms(broyden)= 0.14604E-02 rms(prec ) = 0.18774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9769 7.3097 3.7488 2.5500 2.2676 1.5272 1.0951 1.0951 1.0456 1.0456 1.0986 1.0986 0.9392 0.8787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3181.38580404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03476045 PAW double counting = 5716.55479232 -5654.94286891 entropy T*S EENTRO = 0.02391871 eigenvalues EBANDS = -562.31457494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37334502 eV energy without entropy = -89.39726372 energy(sigma->0) = -89.38131792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.1705532E-03 (-0.5647802E-05) number of electron 50.0000014 magnetization augmentation part 2.0248576 magnetization Broyden mixing: rms(total) = 0.46128E-03 rms(broyden)= 0.45935E-03 rms(prec ) = 0.64998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9654 7.3876 4.2221 2.5485 2.3610 1.7848 1.0900 1.0900 0.9887 0.9887 1.1040 1.1040 0.9028 0.9715 0.9715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3181.38132477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03508527 PAW double counting = 5717.06633041 -5655.45445000 entropy T*S EENTRO = 0.02393975 eigenvalues EBANDS = -562.31952763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37351557 eV energy without entropy = -89.39745532 energy(sigma->0) = -89.38149549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4561517E-04 (-0.4715799E-06) number of electron 50.0000014 magnetization augmentation part 2.0248465 magnetization Broyden mixing: rms(total) = 0.38127E-03 rms(broyden)= 0.38120E-03 rms(prec ) = 0.51654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9995 7.8142 4.5014 2.6063 2.6063 1.9693 1.1285 1.1285 1.0318 1.0318 1.1193 1.1193 1.1961 0.9453 0.9453 0.8484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3181.37713537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03495165 PAW double counting = 5716.95632860 -5655.34438379 entropy T*S EENTRO = 0.02393268 eigenvalues EBANDS = -562.32368635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37356118 eV energy without entropy = -89.39749386 energy(sigma->0) = -89.38153874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3989765E-04 (-0.4600617E-06) number of electron 50.0000014 magnetization augmentation part 2.0248331 magnetization Broyden mixing: rms(total) = 0.25060E-03 rms(broyden)= 0.25048E-03 rms(prec ) = 0.33154E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9787 7.8884 4.6530 2.6495 2.6495 1.9852 1.6577 1.1037 1.1037 1.0321 1.0321 1.0891 1.0891 0.9621 0.9621 0.9179 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3181.37564025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03503649 PAW double counting = 5716.73227166 -5655.12024570 entropy T*S EENTRO = 0.02392691 eigenvalues EBANDS = -562.32538159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37360108 eV energy without entropy = -89.39752799 energy(sigma->0) = -89.38157672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1508556E-04 (-0.2386248E-06) number of electron 50.0000014 magnetization augmentation part 2.0248748 magnetization Broyden mixing: rms(total) = 0.87519E-04 rms(broyden)= 0.87310E-04 rms(prec ) = 0.12412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9844 7.9586 4.8411 2.8371 2.8371 1.9441 1.9441 1.1353 1.1353 1.0623 1.0623 1.0878 1.0878 1.0545 1.0545 0.9554 0.8689 0.8689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3181.36845732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03462807 PAW double counting = 5716.57267562 -5654.96046999 entropy T*S EENTRO = 0.02392581 eigenvalues EBANDS = -562.33234975 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37361617 eV energy without entropy = -89.39754198 energy(sigma->0) = -89.38159144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.4991793E-05 (-0.1033161E-06) number of electron 50.0000014 magnetization augmentation part 2.0248748 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1211.02128020 -Hartree energ DENC = -3181.36691416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03452144 PAW double counting = 5716.53430325 -5654.92204862 entropy T*S EENTRO = 0.02392867 eigenvalues EBANDS = -562.33384313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37362116 eV energy without entropy = -89.39754983 energy(sigma->0) = -89.38159738 -------------------------------------------------------------------------------------------------------- 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 -79.6528 2 -79.4811 3 -79.6439 4 -79.3467 5 -93.1161 6 -93.0487 7 -93.0539 8 -93.3111 9 -39.5786 10 -39.7101 11 -39.5208 12 -39.8207 13 -39.7890 14 -39.5189 15 -41.7865 16 -39.5803 17 -39.6149 18 -41.8048 E-fermi : -5.6191 XC(G=0): -2.5422 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2343 2.00000 2 -23.7489 2.00000 3 -23.5011 2.00000 4 -22.9995 2.00000 5 -14.2304 2.00000 6 -13.5402 2.00000 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0.715E+01 -.455E-01 0.340E+01 -.144E-03 0.282E-03 0.260E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.61124 2.80586 4.90410 0.095881 -0.142601 -0.081433 5.93178 4.99489 5.56203 0.000654 -0.130896 0.079661 2.28685 3.51515 6.25462 0.126442 0.102492 -0.031397 3.35712 5.76291 5.34355 0.896533 0.165183 0.300532 3.18095 2.31495 5.53525 0.006501 -0.016888 0.121584 6.08064 3.54719 4.79922 -0.255199 -0.400617 -0.140261 2.65827 5.07124 6.66845 0.351300 0.156936 -0.068436 4.97400 6.08941 4.75749 -0.435379 -0.231394 0.128332 3.46537 1.36614 6.63115 0.017524 -0.292809 0.058779 2.40424 1.71743 4.41318 -0.057561 0.061609 0.102195 6.33171 3.87216 3.36556 0.104244 -0.328567 0.001515 7.14890 2.73138 5.42477 -0.012017 -0.021442 0.062559 1.41979 5.78392 7.17394 0.308058 -0.282664 -0.404273 3.75259 5.18311 7.66721 -0.123196 -0.278565 0.417592 4.18347 7.66659 4.54043 -1.244893 0.664816 -0.906225 4.75250 5.84699 3.33429 0.121138 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2.935 0.005 4.185 5 0.672 0.952 0.303 1.927 6 0.677 0.963 0.306 1.947 7 0.672 0.954 0.296 1.923 8 0.663 0.924 0.294 1.881 9 0.154 0.001 0.000 0.155 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.148 0.001 0.000 0.148 14 0.153 0.001 0.000 0.153 15 0.155 0.001 0.000 0.156 16 0.156 0.001 0.000 0.157 17 0.146 0.001 0.000 0.147 18 0.142 0.002 0.000 0.144 -------------------------------------------------- tot 9.16 15.61 1.22 26.00 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.011 User time (sec): 157.839 System time (sec): 1.172 Elapsed time (sec): 159.313 Maximum memory used (kb): 895056. Average memory used (kb): N/A Minor page faults: 87725 Major page faults: 0 Voluntary context switches: 4120