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 2024.09.29 22:59:34 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 0.212 0.494- 6 1.64 5 1.65 2 0.560 0.452 0.402- 8 1.64 6 1.64 3 0.330 0.355 0.675- 7 1.65 5 1.65 4 0.368 0.586 0.539- 7 1.64 8 1.65 5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.65 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.296 0.516 0.669- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.341 0.103 0.683- 5 1.49 10 0.218 0.209 0.496- 5 1.49 11 0.658 0.232 0.325- 6 1.48 12 0.702 0.308 0.556- 6 1.49 13 0.150 0.538 0.656- 7 1.49 14 0.351 0.577 0.794- 7 1.49 15 0.324 0.878 0.413- 18 0.75 16 0.477 0.677 0.329- 8 1.48 17 0.610 0.664 0.536- 8 1.49 18 0.307 0.852 0.482- 15 0.75 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) 0.472393980 0.211741770 0.494113930 0.560100510 0.451671490 0.402177920 0.329550350 0.355261060 0.674647710 0.367679110 0.585812850 0.538718400 0.336114960 0.216160330 0.586396430 0.602952950 0.298856980 0.445030250 0.296370950 0.516452780 0.669238690 0.506711460 0.599048020 0.451042920 0.340753500 0.102937450 0.682500670 0.217607510 0.208790640 0.495991480 0.658476730 0.231576070 0.325057030 0.702324540 0.307719990 0.555970400 0.149695850 0.538287320 0.655989030 0.350687080 0.576858000 0.793988700 0.323611690 0.877819420 0.412973420 0.477469420 0.677071940 0.328811320 0.610177020 0.664087460 0.536251940 0.307408550 0.852364390 0.482157760 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) 0.47239398 0.21174177 0.49411393 0.56010051 0.45167149 0.40217792 0.32955035 0.35526106 0.67464771 0.36767911 0.58581285 0.53871840 0.33611496 0.21616033 0.58639643 0.60295295 0.29885698 0.44503025 0.29637095 0.51645278 0.66923869 0.50671146 0.59904802 0.45104292 0.34075350 0.10293745 0.68250067 0.21760751 0.20879064 0.49599148 0.65847673 0.23157607 0.32505703 0.70232454 0.30771999 0.55597040 0.14969585 0.53828732 0.65598903 0.35068708 0.57685800 0.79398870 0.32361169 0.87781942 0.41297342 0.47746942 0.67707194 0.32881132 0.61017702 0.66408746 0.53625194 0.30740855 0.85236439 0.48215776 position of ions in cartesian coordinates (Angst): 4.72393980 2.11741770 4.94113930 5.60100510 4.51671490 4.02177920 3.29550350 3.55261060 6.74647710 3.67679110 5.85812850 5.38718400 3.36114960 2.16160330 5.86396430 6.02952950 2.98856980 4.45030250 2.96370950 5.16452780 6.69238690 5.06711460 5.99048020 4.51042920 3.40753500 1.02937450 6.82500670 2.17607510 2.08790640 4.95991480 6.58476730 2.31576070 3.25057030 7.02324540 3.07719990 5.55970400 1.49695850 5.38287320 6.55989030 3.50687080 5.76858000 7.93988700 3.23611690 8.77819420 4.12973420 4.77469420 6.77071940 3.28811320 6.10177020 6.64087460 5.36251940 3.07408550 8.52364390 4.82157760 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4063 (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) : 0.3744103E+03 (-0.1427879E+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 = 1076.11183123 -Hartree energ DENC = -2867.98125037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06651349 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01574862 eigenvalues EBANDS = -266.52731606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.41034490 eV energy without entropy = 374.39459629 energy(sigma->0) = 374.40509536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3718908E+03 (-0.3595230E+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 = 1076.11183123 -Hartree energ DENC = -2867.98125037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06651349 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00524683 eigenvalues EBANDS = -638.40758771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.51957146 eV energy without entropy = 2.51432463 energy(sigma->0) = 2.51782252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9918484E+02 (-0.9884876E+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 = 1076.11183123 -Hartree energ DENC = -2867.98125037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06651349 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01442085 eigenvalues EBANDS = -737.60160020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.66526701 eV energy without entropy = -96.67968786 energy(sigma->0) = -96.67007396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4540750E+01 (-0.4531569E+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 = 1076.11183123 -Hartree energ DENC = -2867.98125037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06651349 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01860022 eigenvalues EBANDS = -742.14652917 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.20601660 eV energy without entropy = -101.22461683 energy(sigma->0) = -101.21221668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9042670E-01 (-0.9038665E-01) number of electron 49.9999989 magnetization augmentation part 2.6969217 magnetization Broyden mixing: rms(total) = 0.22644E+01 rms(broyden)= 0.22635E+01 rms(prec ) = 0.27676E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -2867.98125037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06651349 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01828931 eigenvalues EBANDS = -742.23664496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29644330 eV energy without entropy = -101.31473261 energy(sigma->0) = -101.30253974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8635759E+01 (-0.3084635E+01) number of electron 49.9999989 magnetization augmentation part 2.1283353 magnetization Broyden mixing: rms(total) = 0.11880E+01 rms(broyden)= 0.11876E+01 rms(prec ) = 0.13203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1880 1.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -2969.79226051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88746490 PAW double counting = 3150.46747756 -3088.85295008 entropy T*S EENTRO = 0.01691139 eigenvalues EBANDS = -637.13430980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66068411 eV energy without entropy = -92.67759550 energy(sigma->0) = -92.66632124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8624773E+00 (-0.1712406E+00) number of electron 49.9999989 magnetization augmentation part 2.0425025 magnetization Broyden mixing: rms(total) = 0.47945E+00 rms(broyden)= 0.47939E+00 rms(prec ) = 0.58357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.1143 1.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -2996.07466395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05552726 PAW double counting = 4857.36736988 -4795.87469279 entropy T*S EENTRO = 0.01509859 eigenvalues EBANDS = -612.03382819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79820677 eV energy without entropy = -91.81330536 energy(sigma->0) = -91.80323963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3766047E+00 (-0.5474787E-01) number of electron 49.9999989 magnetization augmentation part 2.0617429 magnetization Broyden mixing: rms(total) = 0.16253E+00 rms(broyden)= 0.16252E+00 rms(prec ) = 0.22203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.1933 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3011.72223710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35603306 PAW double counting = 5624.43593861 -5562.95298212 entropy T*S EENTRO = 0.01400641 eigenvalues EBANDS = -597.29934336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42160207 eV energy without entropy = -91.43560848 energy(sigma->0) = -91.42627088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8248168E-01 (-0.1299117E-01) number of electron 49.9999989 magnetization augmentation part 2.0637416 magnetization Broyden mixing: rms(total) = 0.42303E-01 rms(broyden)= 0.42281E-01 rms(prec ) = 0.85916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5848 2.4504 1.0961 1.0961 1.6967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3027.54503066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35864262 PAW double counting = 5922.92308560 -5861.49322869 entropy T*S EENTRO = 0.01398128 eigenvalues EBANDS = -582.34355297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33912039 eV energy without entropy = -91.35310167 energy(sigma->0) = -91.34378082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.9021522E-02 (-0.4588656E-02) number of electron 49.9999989 magnetization augmentation part 2.0530993 magnetization Broyden mixing: rms(total) = 0.30408E-01 rms(broyden)= 0.30397E-01 rms(prec ) = 0.53472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6582 2.5052 2.5052 0.9543 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3037.61082740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75257205 PAW double counting = 5936.38100757 -5874.96593028 entropy T*S EENTRO = 0.01427337 eigenvalues EBANDS = -572.64817660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33009887 eV energy without entropy = -91.34437223 energy(sigma->0) = -91.33485666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4723161E-02 (-0.1387850E-02) number of electron 49.9999989 magnetization augmentation part 2.0608554 magnetization Broyden mixing: rms(total) = 0.15546E-01 rms(broyden)= 0.15538E-01 rms(prec ) = 0.30490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6782 2.8237 1.9973 1.9973 0.9468 1.1520 1.1520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3038.78340344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64763168 PAW double counting = 5849.47521743 -5788.01120049 entropy T*S EENTRO = 0.01421661 eigenvalues EBANDS = -571.42426624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33482203 eV energy without entropy = -91.34903864 energy(sigma->0) = -91.33956090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.2893559E-02 (-0.3062110E-03) number of electron 49.9999989 magnetization augmentation part 2.0610189 magnetization Broyden mixing: rms(total) = 0.11609E-01 rms(broyden)= 0.11608E-01 rms(prec ) = 0.19599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7873 3.6365 2.5427 2.0485 1.1506 1.1506 0.9654 1.0167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3041.85036856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75323397 PAW double counting = 5871.71604690 -5810.25013711 entropy T*S EENTRO = 0.01417163 eigenvalues EBANDS = -568.46764484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33771559 eV energy without entropy = -91.35188722 energy(sigma->0) = -91.34243946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3809206E-02 (-0.1813873E-03) number of electron 49.9999989 magnetization augmentation part 2.0579338 magnetization Broyden mixing: rms(total) = 0.44442E-02 rms(broyden)= 0.44396E-02 rms(prec ) = 0.88071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8596 4.3735 2.5165 2.2277 1.4438 0.9550 1.0510 1.1547 1.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3043.50833918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77350416 PAW double counting = 5874.35587073 -5812.89233917 entropy T*S EENTRO = 0.01421546 eigenvalues EBANDS = -566.83141923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34152479 eV energy without entropy = -91.35574025 energy(sigma->0) = -91.34626328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3341736E-02 (-0.5666454E-04) number of electron 49.9999989 magnetization augmentation part 2.0580993 magnetization Broyden mixing: rms(total) = 0.30616E-02 rms(broyden)= 0.30598E-02 rms(prec ) = 0.52176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9365 5.5505 2.6541 2.4077 1.6368 0.9111 1.0601 1.0601 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3044.02505301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77526428 PAW double counting = 5878.68325026 -5817.21949723 entropy T*S EENTRO = 0.01425052 eigenvalues EBANDS = -566.32006377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34486653 eV energy without entropy = -91.35911705 energy(sigma->0) = -91.34961670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1500161E-02 (-0.1463222E-04) number of electron 49.9999989 magnetization augmentation part 2.0575328 magnetization Broyden mixing: rms(total) = 0.33956E-02 rms(broyden)= 0.33952E-02 rms(prec ) = 0.47029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9440 6.0257 2.7294 2.1304 1.9092 1.2452 1.2452 0.9348 0.9348 1.1427 1.1427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3044.26157730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78130999 PAW double counting = 5880.94568391 -5819.48414366 entropy T*S EENTRO = 0.01423570 eigenvalues EBANDS = -566.08885776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34636669 eV energy without entropy = -91.36060239 energy(sigma->0) = -91.35111192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1174752E-02 (-0.3009624E-04) number of electron 49.9999989 magnetization augmentation part 2.0586061 magnetization Broyden mixing: rms(total) = 0.18237E-02 rms(broyden)= 0.18213E-02 rms(prec ) = 0.26501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9976 6.8678 3.1850 2.5243 1.9938 1.1481 1.1481 1.1109 0.9413 0.9884 1.0331 1.0331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3044.07882464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76616230 PAW double counting = 5872.88063626 -5811.41614584 entropy T*S EENTRO = 0.01420149 eigenvalues EBANDS = -566.26055344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34754144 eV energy without entropy = -91.36174293 energy(sigma->0) = -91.35227527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3498085E-03 (-0.4469307E-05) number of electron 49.9999989 magnetization augmentation part 2.0585966 magnetization Broyden mixing: rms(total) = 0.13382E-02 rms(broyden)= 0.13380E-02 rms(prec ) = 0.17594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9485 7.0036 3.2687 2.5381 2.0670 1.0957 1.0957 1.3566 1.1470 1.1470 0.9386 0.9386 0.7860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3044.10732491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76711547 PAW double counting = 5874.58653609 -5813.12278223 entropy T*S EENTRO = 0.01422023 eigenvalues EBANDS = -566.23263833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34789125 eV energy without entropy = -91.36211149 energy(sigma->0) = -91.35263133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2183370E-03 (-0.5101896E-05) number of electron 49.9999989 magnetization augmentation part 2.0586204 magnetization Broyden mixing: rms(total) = 0.11904E-02 rms(broyden)= 0.11897E-02 rms(prec ) = 0.15161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0163 7.2987 4.0360 2.4729 2.4729 1.8443 1.1299 1.1299 1.0515 1.0515 0.9251 0.9251 0.9370 0.9370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3044.06808821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76519964 PAW double counting = 5874.29682374 -5812.83277691 entropy T*S EENTRO = 0.01422980 eigenvalues EBANDS = -566.27048008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34810959 eV energy without entropy = -91.36233939 energy(sigma->0) = -91.35285286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.1353445E-03 (-0.1423803E-05) number of electron 49.9999989 magnetization augmentation part 2.0584463 magnetization Broyden mixing: rms(total) = 0.50281E-03 rms(broyden)= 0.50269E-03 rms(prec ) = 0.65092E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0177 7.6404 4.3130 2.6972 2.4346 1.9226 0.9890 0.9890 1.1658 1.1658 1.0817 1.0817 0.9329 0.9169 0.9169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3044.06628905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76565034 PAW double counting = 5874.72491376 -5813.26114989 entropy T*S EENTRO = 0.01422412 eigenvalues EBANDS = -566.27257664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34824493 eV energy without entropy = -91.36246905 energy(sigma->0) = -91.35298631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3888078E-04 (-0.1217472E-05) number of electron 49.9999989 magnetization augmentation part 2.0583032 magnetization Broyden mixing: rms(total) = 0.21062E-03 rms(broyden)= 0.20988E-03 rms(prec ) = 0.29618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0556 7.7677 4.6534 2.6731 2.6731 1.9776 1.9776 0.9745 0.9745 1.1546 1.1546 1.0696 1.0696 0.9105 0.9105 0.8938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3044.07881192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76660459 PAW double counting = 5875.20703334 -5813.74341291 entropy T*S EENTRO = 0.01422048 eigenvalues EBANDS = -566.26089981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34828381 eV energy without entropy = -91.36250429 energy(sigma->0) = -91.35302397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 419 total energy-change (2. order) :-0.2442510E-04 (-0.3546462E-06) number of electron 49.9999989 magnetization augmentation part 2.0583123 magnetization Broyden mixing: rms(total) = 0.17564E-03 rms(broyden)= 0.17559E-03 rms(prec ) = 0.22076E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0493 7.9424 4.9629 2.9755 2.6410 2.2482 1.8739 0.9819 0.9819 1.1709 1.1709 1.0791 1.0791 0.9214 0.9214 0.9195 0.9195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3044.07333274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76626415 PAW double counting = 5875.22272801 -5813.75902820 entropy T*S EENTRO = 0.01422096 eigenvalues EBANDS = -566.26614286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34830824 eV energy without entropy = -91.36252920 energy(sigma->0) = -91.35304856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3137830E-05 (-0.7319010E-07) number of electron 49.9999989 magnetization augmentation part 2.0583123 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.11183123 -Hartree energ DENC = -3044.07473567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76637690 PAW double counting = 5875.24131119 -5813.77761090 entropy T*S EENTRO = 0.01422207 eigenvalues EBANDS = -566.26485739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34831138 eV energy without entropy = -91.36253345 energy(sigma->0) = -91.35305207 -------------------------------------------------------------------------------------------------------- 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 -79.6859 2 -79.7107 3 -79.7295 4 -79.7207 5 -93.1620 6 -93.1337 7 -93.1586 8 -93.1393 9 -39.6893 10 -39.6713 11 -39.6893 12 -39.6366 13 -39.6997 14 -39.6842 15 -40.3589 16 -39.7026 17 -39.6637 18 -40.3688 E-fermi : -5.7231 XC(G=0): -2.5964 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3120 2.00000 2 -23.7893 2.00000 3 -23.7831 2.00000 4 -23.2400 2.00000 5 -14.2652 2.00000 6 -13.0425 2.00000 7 -13.0279 2.00000 8 -11.0402 2.00000 9 -10.2945 2.00000 10 -9.6714 2.00000 11 -9.4164 2.00000 12 -9.1889 2.00000 13 -9.1334 2.00000 14 -8.9633 2.00000 15 -8.7888 2.00000 16 -8.4827 2.00000 17 -8.1187 2.00000 18 -7.7034 2.00000 19 -7.5995 2.00000 20 -7.1479 2.00000 21 -6.9671 2.00000 22 -6.8397 2.00000 23 -6.2390 2.00161 24 -6.1774 2.00605 25 -5.8860 1.98726 26 0.1855 0.00000 27 0.4014 0.00000 28 0.4921 0.00000 29 0.6040 0.00000 30 0.7606 0.00000 31 1.2950 0.00000 32 1.4095 0.00000 33 1.4981 0.00000 34 1.5309 0.00000 35 1.7759 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3124 2.00000 2 -23.7897 2.00000 3 -23.7837 2.00000 4 -23.2405 2.00000 5 -14.2655 2.00000 6 -13.0427 2.00000 7 -13.0284 2.00000 8 -11.0408 2.00000 9 -10.2928 2.00000 10 -9.6735 2.00000 11 -9.4161 2.00000 12 -9.1900 2.00000 13 -9.1342 2.00000 14 -8.9638 2.00000 15 -8.7887 2.00000 16 -8.4833 2.00000 17 -8.1193 2.00000 18 -7.7041 2.00000 19 -7.6006 2.00000 20 -7.1492 2.00000 21 -6.9681 2.00000 22 -6.8407 2.00000 23 -6.2358 2.00174 24 -6.1772 2.00607 25 -5.8934 2.00417 26 0.3159 0.00000 27 0.3394 0.00000 28 0.6075 0.00000 29 0.6705 0.00000 30 0.7251 0.00000 31 0.9290 0.00000 32 1.4316 0.00000 33 1.4557 0.00000 34 1.6712 0.00000 35 1.7224 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3124 2.00000 2 -23.7898 2.00000 3 -23.7836 2.00000 4 -23.2405 2.00000 5 -14.2649 2.00000 6 -13.0436 2.00000 7 -13.0293 2.00000 8 -11.0392 2.00000 9 -10.2721 2.00000 10 -9.6483 2.00000 11 -9.4891 2.00000 12 -9.2706 2.00000 13 -9.1365 2.00000 14 -8.9015 2.00000 15 -8.7071 2.00000 16 -8.4834 2.00000 17 -8.1477 2.00000 18 -7.7011 2.00000 19 -7.6001 2.00000 20 -7.1497 2.00000 21 -6.9674 2.00000 22 -6.8543 2.00000 23 -6.2384 2.00163 24 -6.1809 2.00565 25 -5.8824 1.97818 26 0.2659 0.00000 27 0.4783 0.00000 28 0.5164 0.00000 29 0.6571 0.00000 30 0.9367 0.00000 31 1.1103 0.00000 32 1.2689 0.00000 33 1.3422 0.00000 34 1.5742 0.00000 35 1.6853 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3124 2.00000 2 -23.7898 2.00000 3 -23.7837 2.00000 4 -23.2404 2.00000 5 -14.2655 2.00000 6 -13.0427 2.00000 7 -13.0282 2.00000 8 -11.0407 2.00000 9 -10.2946 2.00000 10 -9.6718 2.00000 11 -9.4167 2.00000 12 -9.1894 2.00000 13 -9.1343 2.00000 14 -8.9640 2.00000 15 -8.7891 2.00000 16 -8.4824 2.00000 17 -8.1198 2.00000 18 -7.7040 2.00000 19 -7.6004 2.00000 20 -7.1492 2.00000 21 -6.9665 2.00000 22 -6.8406 2.00000 23 -6.2394 2.00160 24 -6.1791 2.00585 25 -5.8879 1.99185 26 0.3147 0.00000 27 0.4250 0.00000 28 0.4837 0.00000 29 0.6595 0.00000 30 0.7492 0.00000 31 0.8584 0.00000 32 1.2985 0.00000 33 1.6474 0.00000 34 1.6667 0.00000 35 1.7446 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3123 2.00000 2 -23.7897 2.00000 3 -23.7837 2.00000 4 -23.2404 2.00000 5 -14.2648 2.00000 6 -13.0436 2.00000 7 -13.0294 2.00000 8 -11.0392 2.00000 9 -10.2702 2.00000 10 -9.6500 2.00000 11 -9.4884 2.00000 12 -9.2707 2.00000 13 -9.1371 2.00000 14 -8.9015 2.00000 15 -8.7067 2.00000 16 -8.4834 2.00000 17 -8.1477 2.00000 18 -7.7012 2.00000 19 -7.6000 2.00000 20 -7.1498 2.00000 21 -6.9676 2.00000 22 -6.8545 2.00000 23 -6.2351 2.00177 24 -6.1795 2.00580 25 -5.8892 1.99474 26 0.3392 0.00000 27 0.5378 0.00000 28 0.5916 0.00000 29 0.6702 0.00000 30 0.9151 0.00000 31 1.0505 0.00000 32 1.2238 0.00000 33 1.3620 0.00000 34 1.4731 0.00000 35 1.5039 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3124 2.00000 2 -23.7897 2.00000 3 -23.7837 2.00000 4 -23.2405 2.00000 5 -14.2648 2.00000 6 -13.0436 2.00000 7 -13.0293 2.00000 8 -11.0392 2.00000 9 -10.2719 2.00000 10 -9.6484 2.00000 11 -9.4890 2.00000 12 -9.2705 2.00000 13 -9.1371 2.00000 14 -8.9016 2.00000 15 -8.7070 2.00000 16 -8.4824 2.00000 17 -8.1483 2.00000 18 -7.7012 2.00000 19 -7.6000 2.00000 20 -7.1498 2.00000 21 -6.9662 2.00000 22 -6.8541 2.00000 23 -6.2382 2.00164 24 -6.1817 2.00556 25 -5.8835 1.98099 26 0.3802 0.00000 27 0.4258 0.00000 28 0.5691 0.00000 29 0.7056 0.00000 30 0.9079 0.00000 31 1.0279 0.00000 32 1.2095 0.00000 33 1.3360 0.00000 34 1.5036 0.00000 35 1.7027 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3124 2.00000 2 -23.7898 2.00000 3 -23.7835 2.00000 4 -23.2406 2.00000 5 -14.2655 2.00000 6 -13.0427 2.00000 7 -13.0284 2.00000 8 -11.0408 2.00000 9 -10.2926 2.00000 10 -9.6733 2.00000 11 -9.4161 2.00000 12 -9.1899 2.00000 13 -9.1348 2.00000 14 -8.9640 2.00000 15 -8.7887 2.00000 16 -8.4823 2.00000 17 -8.1197 2.00000 18 -7.7041 2.00000 19 -7.6005 2.00000 20 -7.1496 2.00000 21 -6.9670 2.00000 22 -6.8404 2.00000 23 -6.2355 2.00175 24 -6.1780 2.00598 25 -5.8947 2.00680 26 0.3216 0.00000 27 0.3831 0.00000 28 0.5549 0.00000 29 0.6894 0.00000 30 0.8592 0.00000 31 1.0368 0.00000 32 1.2022 0.00000 33 1.4285 0.00000 34 1.5791 0.00000 35 1.7914 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3119 2.00000 2 -23.7894 2.00000 3 -23.7833 2.00000 4 -23.2401 2.00000 5 -14.2647 2.00000 6 -13.0434 2.00000 7 -13.0292 2.00000 8 -11.0387 2.00000 9 -10.2697 2.00000 10 -9.6497 2.00000 11 -9.4879 2.00000 12 -9.2703 2.00000 13 -9.1374 2.00000 14 -8.9012 2.00000 15 -8.7064 2.00000 16 -8.4821 2.00000 17 -8.1480 2.00000 18 -7.7006 2.00000 19 -7.5996 2.00000 20 -7.1495 2.00000 21 -6.9662 2.00000 22 -6.8533 2.00000 23 -6.2342 2.00180 24 -6.1801 2.00574 25 -5.8896 1.99577 26 0.3804 0.00000 27 0.5190 0.00000 28 0.5612 0.00000 29 0.6836 0.00000 30 0.9969 0.00000 31 1.1563 0.00000 32 1.2090 0.00000 33 1.3491 0.00000 34 1.5167 0.00000 35 1.6206 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.679 -16.761 -0.043 -0.021 0.002 0.055 0.026 -0.003 -16.761 20.566 0.055 0.026 -0.003 -0.070 -0.033 0.004 -0.043 0.055 -10.249 0.013 -0.036 12.661 -0.017 0.049 -0.021 0.026 0.013 -10.255 0.065 -0.017 12.668 -0.087 0.002 -0.003 -0.036 0.065 -10.341 0.049 -0.087 12.784 0.055 -0.070 12.661 -0.017 0.049 -15.559 0.022 -0.065 0.026 -0.033 -0.017 12.668 -0.087 0.022 -15.569 0.116 -0.003 0.004 0.049 -0.087 12.784 -0.065 0.116 -15.725 total augmentation occupancy for first ion, spin component: 1 3.007 0.571 0.151 0.070 -0.009 0.061 0.029 -0.004 0.571 0.139 0.141 0.067 -0.008 0.028 0.013 -0.002 0.151 0.141 2.263 -0.028 0.071 0.279 -0.018 0.050 0.070 0.067 -0.028 2.297 -0.124 -0.018 0.291 -0.088 -0.009 -0.008 0.071 -0.124 2.451 0.050 -0.088 0.407 0.061 0.028 0.279 -0.018 0.050 0.039 -0.005 0.014 0.029 0.013 -0.018 0.291 -0.088 -0.005 0.043 -0.025 -0.004 -0.002 0.050 -0.088 0.407 0.014 -0.025 0.076 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 76.01399 1260.73641 -260.64069 -80.39013 -60.38348 -724.40322 Hartree 786.12469 1707.83392 550.11109 -58.81912 -40.50436 -469.21900 E(xc) -204.56781 -203.97328 -204.65228 -0.05675 -0.09079 -0.63308 Local -1442.94091 -3528.58755 -874.60944 138.04883 97.35041 1169.11469 n-local 15.20878 14.45102 15.01539 0.01605 0.25459 0.70304 augment 7.61197 6.95322 7.87918 0.05152 0.05531 0.78772 Kinetic 751.78363 732.33667 756.13100 1.02025 3.08280 23.58984 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2325930 -2.7165270 -3.2327012 -0.1293490 -0.2355224 -0.0600076 in kB -5.1791872 -4.3523579 -5.1793606 -0.2072400 -0.3773486 -0.0961429 external PRESSURE = -4.9036352 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.350E+02 0.189E+03 0.590E+02 0.360E+02 -.207E+03 -.675E+02 -.105E+01 0.178E+02 0.856E+01 0.630E-04 0.159E-03 0.200E-03 -.118E+03 -.404E+02 0.166E+03 0.120E+03 0.413E+02 -.184E+03 -.211E+01 -.982E+00 0.184E+02 0.190E-03 0.185E-03 -.429E-03 0.702E+02 0.533E+02 -.189E+03 -.650E+02 -.579E+02 0.207E+03 -.526E+01 0.452E+01 -.184E+02 -.974E-05 -.825E-04 0.620E-03 0.960E+02 -.157E+03 0.216E+02 -.109E+03 0.168E+03 -.305E+02 0.131E+02 -.110E+02 0.874E+01 0.108E-03 0.124E-03 0.271E-04 0.113E+03 0.140E+03 -.260E+02 -.116E+03 -.142E+03 0.262E+02 0.253E+01 0.230E+01 -.151E+00 -.280E-03 0.390E-03 0.542E-03 -.168E+03 0.766E+02 0.407E+02 0.171E+03 -.776E+02 -.406E+02 -.338E+01 0.996E+00 -.538E-01 0.157E-03 0.514E-03 -.198E-03 0.112E+03 -.873E+02 -.130E+03 -.114E+03 0.891E+02 0.133E+03 0.163E+01 -.179E+01 -.201E+01 0.134E-03 -.465E-03 0.145E-03 -.801E+02 -.151E+03 0.582E+02 0.820E+02 0.154E+03 -.589E+02 -.199E+01 -.299E+01 0.766E+00 0.109E-03 -.278E-03 -.136E-03 0.809E+01 0.399E+02 -.330E+02 -.799E+01 -.424E+02 0.351E+02 -.107E+00 0.244E+01 -.208E+01 -.365E-04 -.821E-05 0.412E-04 0.459E+02 0.168E+02 0.246E+02 -.483E+02 -.169E+02 -.265E+02 0.250E+01 0.165E+00 0.191E+01 -.298E-04 0.947E-05 0.366E-04 -.300E+02 0.253E+02 0.395E+02 0.312E+02 -.267E+02 -.422E+02 -.120E+01 0.146E+01 0.261E+01 0.269E-04 0.118E-04 -.487E-04 -.460E+02 0.686E+01 -.281E+02 0.480E+02 -.672E+01 0.305E+02 -.210E+01 -.190E+00 -.233E+01 0.307E-04 0.334E-04 0.228E-04 0.514E+02 -.142E+02 -.870E+01 -.545E+02 0.146E+02 0.842E+01 0.313E+01 -.473E+00 0.287E+00 -.133E-04 -.274E-04 0.503E-04 -.493E+01 -.247E+02 -.485E+02 0.608E+01 0.260E+02 0.511E+02 -.116E+01 -.129E+01 -.267E+01 0.493E-05 -.852E-05 0.384E-04 0.541E+01 -.125E+02 0.289E+02 -.438E+01 0.142E+02 -.334E+02 -.106E+01 -.167E+01 0.459E+01 0.269E-04 -.672E-05 0.434E-04 0.442E+00 -.319E+02 0.432E+02 -.111E+01 0.337E+02 -.460E+02 0.643E+00 -.171E+01 0.269E+01 0.290E-04 0.947E-05 -.262E-04 -.398E+02 -.320E+02 -.194E+02 0.421E+02 0.334E+02 0.212E+02 -.219E+01 -.139E+01 -.180E+01 -.114E-04 -.494E-05 -.105E-04 0.160E+02 -.432E+01 -.129E+02 -.171E+02 0.268E+01 0.173E+02 0.109E+01 0.171E+01 -.458E+01 0.415E-04 0.235E-04 -.147E-04 ----------------------------------------------------------------------------------------------- -.301E+01 -.796E+01 -.145E+02 -.462E-13 -.524E-13 -.462E-13 0.299E+01 0.793E+01 0.145E+02 0.539E-03 0.578E-03 0.904E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72394 2.11742 4.94114 -0.045380 0.056745 0.052344 5.60101 4.51671 4.02178 -0.017062 -0.047890 -0.006066 3.29550 3.55261 6.74648 -0.025213 -0.004772 -0.017421 3.67679 5.85813 5.38718 0.119585 0.010569 -0.134139 3.36115 2.16160 5.86396 0.025188 0.007531 0.000699 6.02953 2.98857 4.45030 0.007297 -0.004825 0.004682 2.96371 5.16453 6.69239 -0.025903 -0.040431 0.062584 5.06711 5.99048 4.51043 -0.062554 -0.011366 0.072578 3.40753 1.02937 6.82501 -0.007173 0.007314 -0.022343 2.17608 2.08791 4.95991 0.045790 -0.008901 0.027486 6.58477 2.31576 3.25057 0.009422 0.000836 -0.000911 7.02325 3.07720 5.55970 -0.015020 -0.046411 -0.000617 1.49696 5.38287 6.55989 0.027526 -0.019690 0.003795 3.50687 5.76858 7.93989 -0.014251 -0.024331 -0.008449 3.23612 8.77819 4.12973 -0.038824 0.014247 0.119910 4.77469 6.77072 3.28811 -0.023454 0.036551 -0.030637 6.10177 6.64087 5.36252 0.033132 -0.000539 -0.001892 3.07409 8.52364 4.82158 0.006895 0.075362 -0.121604 ----------------------------------------------------------------------------------- total drift: -0.015230 -0.028876 -0.011480 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3483113763 eV energy without entropy= -91.3625334462 energy(sigma->0) = -91.35305207 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.972 0.005 4.213 2 1.236 2.975 0.005 4.215 3 1.237 2.970 0.005 4.212 4 1.236 2.973 0.005 4.214 5 0.672 0.952 0.302 1.926 6 0.672 0.956 0.305 1.933 7 0.673 0.956 0.306 1.935 8 0.673 0.956 0.305 1.934 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.158 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.828 User time (sec): 158.036 System time (sec): 0.792 Elapsed time (sec): 158.991 Maximum memory used (kb): 894820. Average memory used (kb): N/A Minor page faults: 126626 Major page faults: 0 Voluntary context switches: 2397