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 00:15:17 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.218 0.489- 5 1.64 6 1.64 2 0.557 0.459 0.401- 8 1.64 6 1.64 3 0.330 0.353 0.677- 7 1.65 5 1.65 4 0.368 0.585 0.543- 8 1.64 7 1.64 5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.602 0.308 0.444- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.299 0.515 0.675- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.330 0.100 0.664- 5 1.48 10 0.218 0.226 0.484- 5 1.49 11 0.663 0.245 0.324- 6 1.48 12 0.696 0.315 0.560- 6 1.49 13 0.152 0.538 0.665- 7 1.49 14 0.356 0.572 0.800- 7 1.49 15 0.333 0.841 0.417- 18 0.74 16 0.472 0.684 0.333- 8 1.48 17 0.608 0.670 0.539- 8 1.49 18 0.315 0.816 0.484- 15 0.74 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) 0.471791180 0.218283020 0.489236520 0.557313350 0.459307460 0.401023140 0.329884950 0.353306300 0.676668050 0.367798130 0.585373320 0.543222700 0.333746940 0.221177660 0.578135110 0.602357730 0.307569170 0.444094240 0.298786820 0.514899830 0.674865540 0.504291700 0.605091340 0.453767620 0.330117220 0.100289260 0.664066620 0.218124220 0.225946520 0.484376730 0.663358170 0.244583210 0.324400180 0.696492370 0.314955110 0.559517920 0.152119050 0.537855140 0.665218440 0.356246320 0.571995180 0.799745500 0.333057730 0.841236020 0.416526870 0.472050860 0.683897850 0.332942980 0.607746940 0.670440500 0.538941410 0.314802450 0.816311080 0.484308400 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) 0.47179118 0.21828302 0.48923652 0.55731335 0.45930746 0.40102314 0.32988495 0.35330630 0.67666805 0.36779813 0.58537332 0.54322270 0.33374694 0.22117766 0.57813511 0.60235773 0.30756917 0.44409424 0.29878682 0.51489983 0.67486554 0.50429170 0.60509134 0.45376762 0.33011722 0.10028926 0.66406662 0.21812422 0.22594652 0.48437673 0.66335817 0.24458321 0.32440018 0.69649237 0.31495511 0.55951792 0.15211905 0.53785514 0.66521844 0.35624632 0.57199518 0.79974550 0.33305773 0.84123602 0.41652687 0.47205086 0.68389785 0.33294298 0.60774694 0.67044050 0.53894141 0.31480245 0.81631108 0.48430840 position of ions in cartesian coordinates (Angst): 4.71791180 2.18283020 4.89236520 5.57313350 4.59307460 4.01023140 3.29884950 3.53306300 6.76668050 3.67798130 5.85373320 5.43222700 3.33746940 2.21177660 5.78135110 6.02357730 3.07569170 4.44094240 2.98786820 5.14899830 6.74865540 5.04291700 6.05091340 4.53767620 3.30117220 1.00289260 6.64066620 2.18124220 2.25946520 4.84376730 6.63358170 2.44583210 3.24400180 6.96492370 3.14955110 5.59517920 1.52119050 5.37855140 6.65218440 3.56246320 5.71995180 7.99745500 3.33057730 8.41236020 4.16526870 4.72050860 6.83897850 3.32942980 6.07746940 6.70440500 5.38941410 3.14802450 8.16311080 4.84308400 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3762541E+03 (-0.1428243E+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 = 1100.79217743 -Hartree energ DENC = -2891.27590772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23504330 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00562837 eigenvalues EBANDS = -266.22770786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.25405151 eV energy without entropy = 376.24842314 energy(sigma->0) = 376.25217539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3724791E+03 (-0.3590402E+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 = 1100.79217743 -Hartree energ DENC = -2891.27590772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23504330 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00465114 eigenvalues EBANDS = -638.70586963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.77491250 eV energy without entropy = 3.77026136 energy(sigma->0) = 3.77336212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1006109E+03 (-0.1002761E+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 = 1100.79217743 -Hartree energ DENC = -2891.27590772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23504330 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01562248 eigenvalues EBANDS = -739.32774548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.83599201 eV energy without entropy = -96.85161448 energy(sigma->0) = -96.84119950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4301986E+01 (-0.4292250E+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 = 1100.79217743 -Hartree energ DENC = -2891.27590772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23504330 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02088598 eigenvalues EBANDS = -743.63499538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.13797840 eV energy without entropy = -101.15886438 energy(sigma->0) = -101.14494040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8450229E-01 (-0.8446535E-01) number of electron 50.0000058 magnetization augmentation part 2.6975110 magnetization Broyden mixing: rms(total) = 0.22730E+01 rms(broyden)= 0.22721E+01 rms(prec ) = 0.27752E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -2891.27590772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23504330 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02047319 eigenvalues EBANDS = -743.71908488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22248070 eV energy without entropy = -101.24295389 energy(sigma->0) = -101.22930509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8636603E+01 (-0.3081414E+01) number of electron 50.0000047 magnetization augmentation part 2.1294455 magnetization Broyden mixing: rms(total) = 0.11911E+01 rms(broyden)= 0.11908E+01 rms(prec ) = 0.13238E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1927 1.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -2993.19632619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.03979158 PAW double counting = 3161.33504440 -3099.72427819 entropy T*S EENTRO = 0.01886310 eigenvalues EBANDS = -638.48630081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.58587749 eV energy without entropy = -92.60474059 energy(sigma->0) = -92.59216519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8720812E+00 (-0.1689835E+00) number of electron 50.0000045 magnetization augmentation part 2.0433324 magnetization Broyden mixing: rms(total) = 0.48110E+00 rms(broyden)= 0.48104E+00 rms(prec ) = 0.58572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 1.1113 1.4458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3019.87734462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.21488101 PAW double counting = 4886.89505814 -4825.41087791 entropy T*S EENTRO = 0.01650302 eigenvalues EBANDS = -612.97934452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71379625 eV energy without entropy = -91.73029927 energy(sigma->0) = -91.71929726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3806550E+00 (-0.5578172E-01) number of electron 50.0000046 magnetization augmentation part 2.0626524 magnetization Broyden mixing: rms(total) = 0.16259E+00 rms(broyden)= 0.16258E+00 rms(prec ) = 0.22247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 2.1909 1.1106 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3035.73664920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.51771378 PAW double counting = 5661.17844497 -5599.70569014 entropy T*S EENTRO = 0.01499002 eigenvalues EBANDS = -598.02927928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33314123 eV energy without entropy = -91.34813125 energy(sigma->0) = -91.33813791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8344137E-01 (-0.1302982E-01) number of electron 50.0000046 magnetization augmentation part 2.0646934 magnetization Broyden mixing: rms(total) = 0.42692E-01 rms(broyden)= 0.42669E-01 rms(prec ) = 0.86756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5954 2.4655 1.0957 1.0957 1.7247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3051.60325404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51437859 PAW double counting = 5964.89502022 -5903.47572323 entropy T*S EENTRO = 0.01492128 eigenvalues EBANDS = -583.02237131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24969986 eV energy without entropy = -91.26462115 energy(sigma->0) = -91.25467363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9444857E-02 (-0.4753898E-02) number of electron 50.0000046 magnetization augmentation part 2.0538435 magnetization Broyden mixing: rms(total) = 0.30882E-01 rms(broyden)= 0.30869E-01 rms(prec ) = 0.53860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6537 2.5033 2.5033 0.9475 1.1573 1.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3061.96878298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91937905 PAW double counting = 5978.66620177 -5917.26218555 entropy T*S EENTRO = 0.01528560 eigenvalues EBANDS = -573.03748152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24025501 eV energy without entropy = -91.25554060 energy(sigma->0) = -91.24535021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4752061E-02 (-0.1432706E-02) number of electron 50.0000046 magnetization augmentation part 2.0616593 magnetization Broyden mixing: rms(total) = 0.15911E-01 rms(broyden)= 0.15902E-01 rms(prec ) = 0.30707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6802 2.8252 2.0074 2.0074 0.9423 1.1496 1.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3063.09777449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80964949 PAW double counting = 5887.18460980 -5825.73072629 entropy T*S EENTRO = 0.01520194 eigenvalues EBANDS = -571.85329615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24500707 eV energy without entropy = -91.26020901 energy(sigma->0) = -91.25007438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2927020E-02 (-0.3272313E-03) number of electron 50.0000046 magnetization augmentation part 2.0624289 magnetization Broyden mixing: rms(total) = 0.12991E-01 rms(broyden)= 0.12990E-01 rms(prec ) = 0.20807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7836 3.6267 2.5903 1.9727 1.0043 1.0043 1.1433 1.1433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3066.09571118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91042031 PAW double counting = 5909.82769409 -5848.37066414 entropy T*S EENTRO = 0.01514434 eigenvalues EBANDS = -568.96214613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24793409 eV energy without entropy = -91.26307843 energy(sigma->0) = -91.25298220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.3712510E-02 (-0.1912941E-03) number of electron 50.0000046 magnetization augmentation part 2.0590647 magnetization Broyden mixing: rms(total) = 0.45179E-02 rms(broyden)= 0.45127E-02 rms(prec ) = 0.89584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8637 4.5002 2.5515 2.1972 1.3714 0.9603 1.0250 1.1521 1.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3067.72666607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93123168 PAW double counting = 5913.52565600 -5852.07200816 entropy T*S EENTRO = 0.01521401 eigenvalues EBANDS = -567.35240268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25164660 eV energy without entropy = -91.26686060 energy(sigma->0) = -91.25671793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3204540E-02 (-0.5697552E-04) number of electron 50.0000046 magnetization augmentation part 2.0584455 magnetization Broyden mixing: rms(total) = 0.42131E-02 rms(broyden)= 0.42116E-02 rms(prec ) = 0.62935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9535 5.6193 2.6812 2.4113 1.6492 0.9137 1.0799 1.0799 1.0737 1.0737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3068.42046346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94382782 PAW double counting = 5921.29168325 -5859.83954741 entropy T*S EENTRO = 0.01523896 eigenvalues EBANDS = -566.67291892 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25485114 eV energy without entropy = -91.27009010 energy(sigma->0) = -91.25993079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2046381E-02 (-0.1749661E-04) number of electron 50.0000046 magnetization augmentation part 2.0581806 magnetization Broyden mixing: rms(total) = 0.38188E-02 rms(broyden)= 0.38185E-02 rms(prec ) = 0.50977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0334 6.4867 2.8967 2.4458 2.0167 1.1888 1.1888 1.1081 1.1081 0.9471 0.9471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3068.62644259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94600545 PAW double counting = 5921.36189904 -5859.91151265 entropy T*S EENTRO = 0.01522107 eigenvalues EBANDS = -566.46939646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25689752 eV energy without entropy = -91.27211859 energy(sigma->0) = -91.26197121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1137421E-02 (-0.4056202E-04) number of electron 50.0000046 magnetization augmentation part 2.0598155 magnetization Broyden mixing: rms(total) = 0.23781E-02 rms(broyden)= 0.23756E-02 rms(prec ) = 0.31160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0166 6.8754 3.2023 2.5551 1.9936 1.1500 1.1500 1.1573 0.9420 0.9420 1.1076 1.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3068.38658659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92752483 PAW double counting = 5912.01913247 -5850.56502907 entropy T*S EENTRO = 0.01519076 eigenvalues EBANDS = -566.69559596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25803494 eV energy without entropy = -91.27322570 energy(sigma->0) = -91.26309853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2895037E-03 (-0.8059604E-05) number of electron 50.0000046 magnetization augmentation part 2.0595138 magnetization Broyden mixing: rms(total) = 0.12937E-02 rms(broyden)= 0.12931E-02 rms(prec ) = 0.16775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0329 7.1240 3.5603 2.6083 2.2515 1.6935 1.1866 1.1866 1.1125 1.1125 0.9135 0.9135 0.7315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3068.43423695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93044148 PAW double counting = 5914.42309101 -5852.97010676 entropy T*S EENTRO = 0.01521855 eigenvalues EBANDS = -566.65006041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25832444 eV energy without entropy = -91.27354299 energy(sigma->0) = -91.26339729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2369125E-03 (-0.4426561E-05) number of electron 50.0000046 magnetization augmentation part 2.0593934 magnetization Broyden mixing: rms(total) = 0.11875E-02 rms(broyden)= 0.11873E-02 rms(prec ) = 0.14835E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0174 7.3632 4.0836 2.5118 2.5118 1.8459 1.1496 1.1496 1.0634 1.0634 0.9137 0.9137 0.8284 0.8284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3068.39082578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92855451 PAW double counting = 5914.12517956 -5852.67195481 entropy T*S EENTRO = 0.01521934 eigenvalues EBANDS = -566.69206280 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25856136 eV energy without entropy = -91.27378070 energy(sigma->0) = -91.26363447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4708024E-04 (-0.8443670E-06) number of electron 50.0000046 magnetization augmentation part 2.0592791 magnetization Broyden mixing: rms(total) = 0.52063E-03 rms(broyden)= 0.52046E-03 rms(prec ) = 0.65353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9885 7.5379 4.1769 2.6034 2.4758 1.8580 1.0214 1.0214 1.1543 1.1543 1.0404 1.0404 0.9227 0.9158 0.9158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3068.39025929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92878549 PAW double counting = 5914.45931490 -5853.00625330 entropy T*S EENTRO = 0.01521102 eigenvalues EBANDS = -566.69273589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25860844 eV energy without entropy = -91.27381946 energy(sigma->0) = -91.26367878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.3502886E-04 (-0.1297631E-05) number of electron 50.0000046 magnetization augmentation part 2.0592980 magnetization Broyden mixing: rms(total) = 0.40289E-03 rms(broyden)= 0.40241E-03 rms(prec ) = 0.51442E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0006 7.7593 4.5582 2.6153 2.6153 1.8075 1.8075 0.9366 0.9366 1.1213 1.1213 1.0371 1.0371 0.9273 0.9273 0.8018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3068.39014202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92883301 PAW double counting = 5914.80223433 -5853.34912778 entropy T*S EENTRO = 0.01520516 eigenvalues EBANDS = -566.69297480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25864346 eV energy without entropy = -91.27384863 energy(sigma->0) = -91.26371185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2191364E-04 (-0.3103363E-06) number of electron 50.0000046 magnetization augmentation part 2.0592785 magnetization Broyden mixing: rms(total) = 0.33950E-03 rms(broyden)= 0.33947E-03 rms(prec ) = 0.43146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0032 7.9083 4.8033 2.8692 2.4588 2.0441 2.0441 0.9932 0.9932 1.1452 1.1452 1.0538 1.0538 0.9377 0.9377 0.8314 0.8314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3068.39511054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92916277 PAW double counting = 5915.36444408 -5853.91149486 entropy T*S EENTRO = 0.01520666 eigenvalues EBANDS = -566.68820210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25866538 eV energy without entropy = -91.27387203 energy(sigma->0) = -91.26373426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.8043180E-05 (-0.2068184E-06) number of electron 50.0000046 magnetization augmentation part 2.0592785 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.79217743 -Hartree energ DENC = -3068.40076623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92952243 PAW double counting = 5915.65602800 -5854.20319781 entropy T*S EENTRO = 0.01520999 eigenvalues EBANDS = -566.68279842 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25867342 eV energy without entropy = -91.27388341 energy(sigma->0) = -91.26374342 -------------------------------------------------------------------------------------------------------- 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 -79.6763 2 -79.7048 3 -79.7275 4 -79.7261 5 -93.1323 6 -93.1229 7 -93.1708 8 -93.1211 9 -39.6979 10 -39.6455 11 -39.7016 12 -39.6453 13 -39.7071 14 -39.7130 15 -40.3854 16 -39.7005 17 -39.6952 18 -40.4095 E-fermi : -5.7480 XC(G=0): -2.5821 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3366 2.00000 2 -23.8090 2.00000 3 -23.7924 2.00000 4 -23.2442 2.00000 5 -14.2645 2.00000 6 -13.0506 2.00000 7 -13.0081 2.00000 8 -11.0314 2.00000 9 -10.3500 2.00000 10 -9.7766 2.00000 11 -9.5499 2.00000 12 -9.2576 2.00000 13 -9.1558 2.00000 14 -8.9060 2.00000 15 -8.6965 2.00000 16 -8.4876 2.00000 17 -8.0588 2.00000 18 -7.6899 2.00000 19 -7.6196 2.00000 20 -7.1562 2.00000 21 -6.9445 2.00000 22 -6.8019 2.00000 23 -6.2461 2.00241 24 -6.1818 2.00891 25 -5.9111 1.98792 26 0.1898 0.00000 27 0.4139 0.00000 28 0.4616 0.00000 29 0.6144 0.00000 30 0.7793 0.00000 31 1.3058 0.00000 32 1.4092 0.00000 33 1.4898 0.00000 34 1.5366 0.00000 35 1.7592 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3370 2.00000 2 -23.8095 2.00000 3 -23.7928 2.00000 4 -23.2448 2.00000 5 -14.2647 2.00000 6 -13.0511 2.00000 7 -13.0084 2.00000 8 -11.0320 2.00000 9 -10.3487 2.00000 10 -9.7780 2.00000 11 -9.5502 2.00000 12 -9.2582 2.00000 13 -9.1569 2.00000 14 -8.9062 2.00000 15 -8.6967 2.00000 16 -8.4882 2.00000 17 -8.0592 2.00000 18 -7.6907 2.00000 19 -7.6206 2.00000 20 -7.1573 2.00000 21 -6.9455 2.00000 22 -6.8031 2.00000 23 -6.2430 2.00259 24 -6.1819 2.00889 25 -5.9178 2.00322 26 0.3185 0.00000 27 0.3708 0.00000 28 0.5712 0.00000 29 0.6591 0.00000 30 0.7509 0.00000 31 0.9623 0.00000 32 1.3785 0.00000 33 1.4288 0.00000 34 1.6991 0.00000 35 1.7208 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.367E+02 0.193E+03 0.647E+02 0.383E+02 -.211E+03 -.734E+02 -.153E+01 0.177E+02 0.864E+01 0.480E-05 -.544E-04 0.845E-04 -.118E+03 -.424E+02 0.171E+03 0.119E+03 0.434E+02 -.190E+03 -.127E+01 -.107E+01 0.194E+02 0.111E-03 0.195E-03 -.546E-03 0.683E+02 0.634E+02 -.195E+03 -.630E+02 -.694E+02 0.214E+03 -.530E+01 0.593E+01 -.195E+02 -.150E-04 0.341E-04 0.679E-03 0.976E+02 -.151E+03 0.121E+02 -.111E+03 0.161E+03 -.204E+02 0.133E+02 -.967E+01 0.843E+01 0.385E-04 0.161E-03 0.133E-03 0.118E+03 0.140E+03 -.153E+02 -.120E+03 -.142E+03 0.150E+02 0.265E+01 0.215E+01 0.336E+00 -.593E-04 0.367E-03 0.448E-03 -.171E+03 0.763E+02 0.391E+02 0.174E+03 -.770E+02 -.389E+02 -.326E+01 0.622E+00 -.191E+00 -.112E-03 0.583E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.2586734215 eV energy without entropy= -91.2738834148 energy(sigma->0) = -91.26374342 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.973 0.005 4.215 2 1.237 2.977 0.005 4.219 3 1.238 2.968 0.005 4.211 4 1.236 2.976 0.005 4.216 5 0.673 0.957 0.304 1.934 6 0.672 0.958 0.307 1.937 7 0.673 0.956 0.304 1.933 8 0.674 0.961 0.308 1.943 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.24 26.15 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 158.312 User time (sec): 157.476 System time (sec): 0.836 Elapsed time (sec): 158.460 Maximum memory used (kb): 894028. Average memory used (kb): N/A Minor page faults: 153996 Major page faults: 0 Voluntary context switches: 2248