vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:19:44 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 0.467 0.234 0.490- 5 1.64 6 1.65 2 0.518 0.486 0.403- 6 1.64 8 1.65 3 0.322 0.356 0.682- 7 1.64 5 1.65 4 0.343 0.603 0.578- 18 0.97 7 1.66 5 0.329 0.228 0.577- 9 1.49 10 1.50 1 1.64 3 1.65 6 0.583 0.341 0.441- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.278 0.513 0.702- 14 1.48 13 1.49 3 1.64 4 1.66 8 0.528 0.651 0.401- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.330 0.102 0.657- 5 1.49 10 0.211 0.233 0.485- 5 1.50 11 0.645 0.284 0.319- 6 1.48 12 0.683 0.352 0.551- 6 1.49 13 0.131 0.532 0.693- 7 1.49 14 0.342 0.560 0.827- 7 1.48 15 0.406 0.734 0.394- 8 1.49 16 0.594 0.682 0.270- 8 1.50 17 0.606 0.701 0.518- 8 1.50 18 0.293 0.679 0.543- 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) 0.467313940 0.234275620 0.489900490 0.518329300 0.486326570 0.403022230 0.321814370 0.356201340 0.681777110 0.343039990 0.603107440 0.578015850 0.329122070 0.228305700 0.577316780 0.583345560 0.340854280 0.441024140 0.278304460 0.512840320 0.701964590 0.528331900 0.650712680 0.400592220 0.329782110 0.102300810 0.656929540 0.211161780 0.232834570 0.485317290 0.644538620 0.284179650 0.319187850 0.683310680 0.351542590 0.551086050 0.130675460 0.532066510 0.692812880 0.341969490 0.560081140 0.826907520 0.405571640 0.734270720 0.394097220 0.594322810 0.682312690 0.270031470 0.605908660 0.701434840 0.518470720 0.293243240 0.678870470 0.542604030 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) 0.46731394 0.23427562 0.48990049 0.51832930 0.48632657 0.40302223 0.32181437 0.35620134 0.68177711 0.34303999 0.60310744 0.57801585 0.32912207 0.22830570 0.57731678 0.58334556 0.34085428 0.44102414 0.27830446 0.51284032 0.70196459 0.52833190 0.65071268 0.40059222 0.32978211 0.10230081 0.65692954 0.21116178 0.23283457 0.48531729 0.64453862 0.28417965 0.31918785 0.68331068 0.35154259 0.55108605 0.13067546 0.53206651 0.69281288 0.34196949 0.56008114 0.82690752 0.40557164 0.73427072 0.39409722 0.59432281 0.68231269 0.27003147 0.60590866 0.70143484 0.51847072 0.29324324 0.67887047 0.54260403 position of ions in cartesian coordinates (Angst): 4.67313940 2.34275620 4.89900490 5.18329300 4.86326570 4.03022230 3.21814370 3.56201340 6.81777110 3.43039990 6.03107440 5.78015850 3.29122070 2.28305700 5.77316780 5.83345560 3.40854280 4.41024140 2.78304460 5.12840320 7.01964590 5.28331900 6.50712680 4.00592220 3.29782110 1.02300810 6.56929540 2.11161780 2.32834570 4.85317290 6.44538620 2.84179650 3.19187850 6.83310680 3.51542590 5.51086050 1.30675460 5.32066510 6.92812880 3.41969490 5.60081140 8.26907520 4.05571640 7.34270720 3.94097220 5.94322810 6.82312690 2.70031470 6.05908660 7.01434840 5.18470720 2.93243240 6.78870470 5.42604030 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1339 Maximum index for augmentation-charges 4057 (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) : 0.3700959E+03 (-0.1431171E+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 = 1044.64284532 -Hartree energ DENC = -2838.08835192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19387961 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00152726 eigenvalues EBANDS = -269.37880128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.09591698 eV energy without entropy = 370.09438972 energy(sigma->0) = 370.09540789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3662305E+03 (-0.3542371E+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 = 1044.64284532 -Hartree energ DENC = -2838.08835192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19387961 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00335793 eigenvalues EBANDS = -635.61109054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.86545840 eV energy without entropy = 3.86210046 energy(sigma->0) = 3.86433908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9912630E+02 (-0.9880661E+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 = 1044.64284532 -Hartree energ DENC = -2838.08835192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19387961 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02309149 eigenvalues EBANDS = -734.75712108 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.26083859 eV energy without entropy = -95.28393008 energy(sigma->0) = -95.26853575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4552679E+01 (-0.4542046E+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 = 1044.64284532 -Hartree energ DENC = -2838.08835192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19387961 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03473616 eigenvalues EBANDS = -739.32144426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.81351709 eV energy without entropy = -99.84825326 energy(sigma->0) = -99.82509582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8930847E-01 (-0.8926720E-01) number of electron 49.9999966 magnetization augmentation part 2.6662924 magnetization Broyden mixing: rms(total) = 0.22133E+01 rms(broyden)= 0.22123E+01 rms(prec ) = 0.27216E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -2838.08835192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19387961 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03396367 eigenvalues EBANDS = -739.40998023 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.90282556 eV energy without entropy = -99.93678923 energy(sigma->0) = -99.91414679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8489157E+01 (-0.2991787E+01) number of electron 49.9999973 magnetization augmentation part 2.1118937 magnetization Broyden mixing: rms(total) = 0.11585E+01 rms(broyden)= 0.11581E+01 rms(prec ) = 0.12948E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1781 1.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -2940.22932434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.82588875 PAW double counting = 3095.47140644 -3033.86717106 entropy T*S EENTRO = 0.02359110 eigenvalues EBANDS = -633.91605555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41366816 eV energy without entropy = -91.43725926 energy(sigma->0) = -91.42153186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8527065E+00 (-0.1721297E+00) number of electron 49.9999973 magnetization augmentation part 2.0257463 magnetization Broyden mixing: rms(total) = 0.47898E+00 rms(broyden)= 0.47891E+00 rms(prec ) = 0.58801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 1.1253 1.4191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -2967.04665957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.92467752 PAW double counting = 4708.61974152 -4647.13355220 entropy T*S EENTRO = 0.01983358 eigenvalues EBANDS = -608.22299906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56096170 eV energy without entropy = -90.58079528 energy(sigma->0) = -90.56757289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3981243E+00 (-0.5581346E-01) number of electron 49.9999973 magnetization augmentation part 2.0467521 magnetization Broyden mixing: rms(total) = 0.16332E+00 rms(broyden)= 0.16331E+00 rms(prec ) = 0.22870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 2.1871 1.1075 1.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -2982.84039553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.18269147 PAW double counting = 5426.93314184 -5365.45381151 entropy T*S EENTRO = 0.01645057 eigenvalues EBANDS = -593.27891075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16283738 eV energy without entropy = -90.17928795 energy(sigma->0) = -90.16832091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9429762E-01 (-0.1315964E-01) number of electron 49.9999973 magnetization augmentation part 2.0503458 magnetization Broyden mixing: rms(total) = 0.43796E-01 rms(broyden)= 0.43774E-01 rms(prec ) = 0.91774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 2.4112 1.1071 1.1071 1.5377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -2999.02735823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18275057 PAW double counting = 5708.86775421 -5647.43973312 entropy T*S EENTRO = 0.01380920 eigenvalues EBANDS = -577.94375890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06853976 eV energy without entropy = -90.08234896 energy(sigma->0) = -90.07314283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9434633E-02 (-0.6002773E-02) number of electron 49.9999973 magnetization augmentation part 2.0384290 magnetization Broyden mixing: rms(total) = 0.35562E-01 rms(broyden)= 0.35546E-01 rms(prec ) = 0.59991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5730 2.3131 2.3131 0.9377 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -3008.93059654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58479437 PAW double counting = 5742.09835413 -5680.68535774 entropy T*S EENTRO = 0.01255705 eigenvalues EBANDS = -568.41685291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05910513 eV energy without entropy = -90.07166218 energy(sigma->0) = -90.06329081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4072407E-02 (-0.1451906E-02) number of electron 49.9999973 magnetization augmentation part 2.0447832 magnetization Broyden mixing: rms(total) = 0.14177E-01 rms(broyden)= 0.14172E-01 rms(prec ) = 0.33727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5516 2.6224 2.1330 0.9733 1.2151 1.1828 1.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -3009.45315897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47750649 PAW double counting = 5669.75497198 -5608.29551257 entropy T*S EENTRO = 0.01266762 eigenvalues EBANDS = -567.83764860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06317753 eV energy without entropy = -90.07584515 energy(sigma->0) = -90.06740007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2020628E-02 (-0.5353162E-03) number of electron 49.9999973 magnetization augmentation part 2.0461550 magnetization Broyden mixing: rms(total) = 0.14249E-01 rms(broyden)= 0.14245E-01 rms(prec ) = 0.25342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 2.6938 2.6938 0.9502 1.1961 1.1961 1.0865 1.0865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -3012.31574632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57372413 PAW double counting = 5680.35025245 -5618.88481833 entropy T*S EENTRO = 0.01256948 eigenvalues EBANDS = -565.07917608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06519816 eV energy without entropy = -90.07776764 energy(sigma->0) = -90.06938799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.3213277E-02 (-0.2108681E-03) number of electron 49.9999973 magnetization augmentation part 2.0440336 magnetization Broyden mixing: rms(total) = 0.78454E-02 rms(broyden)= 0.78435E-02 rms(prec ) = 0.15447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7290 3.8899 2.4292 2.2900 0.9319 1.0917 1.0917 1.0538 1.0538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -3013.51926732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57872483 PAW double counting = 5672.37842670 -5610.91059897 entropy T*S EENTRO = 0.01236178 eigenvalues EBANDS = -563.88605498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06841144 eV energy without entropy = -90.08077322 energy(sigma->0) = -90.07253203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3902446E-02 (-0.1495797E-03) number of electron 49.9999973 magnetization augmentation part 2.0428111 magnetization Broyden mixing: rms(total) = 0.66641E-02 rms(broyden)= 0.66619E-02 rms(prec ) = 0.98445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7092 4.3791 2.4204 2.4204 1.1757 1.1757 1.0526 0.8820 0.9384 0.9384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -3015.16048818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62261576 PAW double counting = 5686.94378418 -5625.47555297 entropy T*S EENTRO = 0.01229923 eigenvalues EBANDS = -562.29296841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07231388 eV energy without entropy = -90.08461312 energy(sigma->0) = -90.07641363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 738 total energy-change (2. order) :-0.2342060E-02 (-0.3170945E-04) number of electron 49.9999973 magnetization augmentation part 2.0423357 magnetization Broyden mixing: rms(total) = 0.43859E-02 rms(broyden)= 0.43854E-02 rms(prec ) = 0.66510E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8504 5.7381 2.7117 2.1823 1.6622 1.0917 1.0917 1.1276 1.1276 0.9336 0.8373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -3015.46166781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62407184 PAW double counting = 5683.20300050 -5621.73671539 entropy T*S EENTRO = 0.01232556 eigenvalues EBANDS = -561.99366716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07465595 eV energy without entropy = -90.08698151 energy(sigma->0) = -90.07876447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1693317E-02 (-0.7138021E-04) number of electron 49.9999973 magnetization augmentation part 2.0439231 magnetization Broyden mixing: rms(total) = 0.33187E-02 rms(broyden)= 0.33149E-02 rms(prec ) = 0.46341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8715 6.0632 2.8681 2.4288 1.8331 1.1034 1.1034 1.1622 1.1622 0.9921 0.9349 0.9349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -3015.34216588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60646178 PAW double counting = 5676.73981465 -5615.27062173 entropy T*S EENTRO = 0.01237001 eigenvalues EBANDS = -562.10020460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07634926 eV energy without entropy = -90.08871928 energy(sigma->0) = -90.08047260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.9489592E-03 (-0.2054779E-04) number of electron 49.9999973 magnetization augmentation part 2.0436851 magnetization Broyden mixing: rms(total) = 0.14307E-02 rms(broyden)= 0.14299E-02 rms(prec ) = 0.18877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9648 6.7409 3.5679 2.5341 2.1223 1.1067 1.1067 1.4332 1.1568 1.1568 0.9359 0.9043 0.8120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -3015.40021618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60733024 PAW double counting = 5680.16926845 -5618.70150089 entropy T*S EENTRO = 0.01233345 eigenvalues EBANDS = -562.04250980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07729822 eV energy without entropy = -90.08963167 energy(sigma->0) = -90.08140937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3621981E-03 (-0.5801748E-05) number of electron 49.9999973 magnetization augmentation part 2.0436804 magnetization Broyden mixing: rms(total) = 0.86639E-03 rms(broyden)= 0.86590E-03 rms(prec ) = 0.11338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0186 7.3142 3.9379 2.5732 2.4940 1.7618 1.0846 1.0846 1.1322 1.1322 0.9789 0.9789 0.8847 0.8847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -3015.37230675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60485822 PAW double counting = 5680.38404272 -5618.91621248 entropy T*S EENTRO = 0.01233817 eigenvalues EBANDS = -562.06837681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07766042 eV energy without entropy = -90.08999859 energy(sigma->0) = -90.08177314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 503 total energy-change (2. order) :-0.1656220E-03 (-0.2217919E-05) number of electron 49.9999973 magnetization augmentation part 2.0435149 magnetization Broyden mixing: rms(total) = 0.39864E-03 rms(broyden)= 0.39850E-03 rms(prec ) = 0.52524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0748 7.6546 4.4185 2.6204 2.6204 2.0105 1.5710 1.1032 1.1032 1.1544 1.1544 0.9555 0.9555 0.8628 0.8628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -3015.36356598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60511057 PAW double counting = 5681.61090918 -5620.14318341 entropy T*S EENTRO = 0.01234182 eigenvalues EBANDS = -562.07743473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07782604 eV energy without entropy = -90.09016786 energy(sigma->0) = -90.08193998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.6045667E-04 (-0.7807918E-06) number of electron 49.9999973 magnetization augmentation part 2.0434866 magnetization Broyden mixing: rms(total) = 0.29084E-03 rms(broyden)= 0.29075E-03 rms(prec ) = 0.34182E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0473 7.7816 4.6268 2.7694 2.3796 2.3796 1.7952 1.0952 1.0952 1.1264 1.1264 0.9661 0.9661 0.8892 0.8892 0.8228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -3015.35934846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60515452 PAW double counting = 5681.60383670 -5620.13596853 entropy T*S EENTRO = 0.01234420 eigenvalues EBANDS = -562.08190145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07788650 eV energy without entropy = -90.09023070 energy(sigma->0) = -90.08200123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1090189E-04 (-0.2748328E-06) number of electron 49.9999973 magnetization augmentation part 2.0435308 magnetization Broyden mixing: rms(total) = 0.24663E-03 rms(broyden)= 0.24656E-03 rms(prec ) = 0.30685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0218 7.7770 4.8626 2.9306 2.6077 2.0352 1.7079 1.1079 1.1079 1.1958 1.1958 1.1242 1.1242 0.9139 0.9139 0.8725 0.8725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -3015.35931171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60508475 PAW double counting = 5681.22822603 -5619.76025250 entropy T*S EENTRO = 0.01234567 eigenvalues EBANDS = -562.08198614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07789740 eV energy without entropy = -90.09024307 energy(sigma->0) = -90.08201262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.5100811E-05 (-0.1006389E-06) number of electron 49.9999973 magnetization augmentation part 2.0435308 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1044.64284532 -Hartree energ DENC = -3015.35716826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60488507 PAW double counting = 5681.02508495 -5619.55709212 entropy T*S EENTRO = 0.01234353 eigenvalues EBANDS = -562.08395218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07790250 eV energy without entropy = -90.09024603 energy(sigma->0) = -90.08201701 -------------------------------------------------------------------------------------------------------- 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 -79.6194 2 -79.4687 3 -79.7895 4 -79.8367 5 -93.1591 6 -92.9933 7 -93.1775 8 -92.5336 9 -39.6974 10 -39.6269 11 -39.5180 12 -39.5420 13 -39.8570 14 -39.7599 15 -39.5715 16 -39.1220 17 -39.3635 18 -44.1181 E-fermi : -5.5948 XC(G=0): -2.6193 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3953 2.00000 2 -23.9888 2.00000 3 -23.6629 2.00000 4 -23.2773 2.00000 5 -14.0853 2.00000 6 -13.3085 2.00000 7 -12.6839 2.00000 8 -11.4995 2.00000 9 -10.4704 2.00000 10 -10.0887 2.00000 11 -9.4224 2.00000 12 -9.2907 2.00000 13 -8.9397 2.00000 14 -8.9116 2.00000 15 -8.3095 2.00000 16 -8.1382 2.00000 17 -7.9392 2.00000 18 -7.3349 2.00000 19 -7.2803 2.00000 20 -6.9519 2.00000 21 -6.7394 2.00000 22 -6.2593 2.00003 23 -6.1857 2.00024 24 -6.1062 2.00179 25 -5.7619 1.99721 26 -0.0550 0.00000 27 0.2901 0.00000 28 0.4052 0.00000 29 0.6426 0.00000 30 0.8428 0.00000 31 1.2284 0.00000 32 1.3362 0.00000 33 1.4894 0.00000 34 1.6185 0.00000 35 1.7132 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3958 2.00000 2 -23.9894 2.00000 3 -23.6633 2.00000 4 -23.2778 2.00000 5 -14.0855 2.00000 6 -13.3089 2.00000 7 -12.6841 2.00000 8 -11.5002 2.00000 9 -10.4692 2.00000 10 -10.0899 2.00000 11 -9.4244 2.00000 12 -9.2908 2.00000 13 -8.9391 2.00000 14 -8.9117 2.00000 15 -8.3099 2.00000 16 -8.1390 2.00000 17 -7.9400 2.00000 18 -7.3354 2.00000 19 -7.2809 2.00000 20 -6.9544 2.00000 21 -6.7403 2.00000 22 -6.2609 2.00003 23 -6.1840 2.00025 24 -6.1071 2.00175 25 -5.7648 2.00352 26 0.1064 0.00000 27 0.3080 0.00000 28 0.4243 0.00000 29 0.6372 0.00000 30 0.7518 0.00000 31 0.9646 0.00000 32 1.2890 0.00000 33 1.3958 0.00000 34 1.6151 0.00000 35 1.6690 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.538E+02 0.194E+03 0.644E+02 0.592E+02 -.213E+03 -.724E+02 -.537E+01 0.192E+02 0.789E+01 0.243E-03 -.692E-03 -.268E-03 -.451E+02 -.340E+02 0.140E+03 0.310E+02 0.305E+02 -.147E+03 0.141E+02 0.325E+01 0.735E+01 0.537E-03 0.300E-03 0.112E-03 0.563E+02 0.754E+02 -.178E+03 -.486E+02 -.822E+02 0.194E+03 -.778E+01 0.673E+01 -.162E+02 -.161E-04 -.230E-03 0.133E-03 0.328E+02 -.137E+03 -.116E+02 -.197E+01 0.124E+03 0.321E+01 -.311E+02 0.134E+02 0.860E+01 0.353E-03 0.387E-03 -.398E-05 0.113E+03 0.145E+03 -.807E+01 -.115E+03 -.148E+03 0.720E+01 0.200E+01 0.241E+01 0.919E+00 0.149E-03 -.282E-04 -.120E-04 -.169E+03 0.584E+02 0.426E+02 0.173E+03 -.592E+02 -.433E+02 -.416E+01 0.886E+00 0.621E+00 0.151E-03 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ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0779025005 eV energy without entropy= -90.0902460341 energy(sigma->0) = -90.08201701 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.238 2.971 0.005 4.214 2 1.232 2.979 0.005 4.216 3 1.236 2.972 0.005 4.213 4 1.246 2.954 0.010 4.209 5 0.671 0.953 0.304 1.928 6 0.670 0.957 0.308 1.935 7 0.676 0.961 0.298 1.935 8 0.681 0.964 0.210 1.856 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.154 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.154 0.001 0.000 0.155 16 0.152 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.72 1.14 26.04 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 159.728 User time (sec): 158.860 System time (sec): 0.868 Elapsed time (sec): 159.891 Maximum memory used (kb): 884544. Average memory used (kb): N/A Minor page faults: 172172 Major page faults: 0 Voluntary context switches: 2581