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 21:23:44 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.224 0.485- 5 1.65 6 1.65 2 0.554 0.463 0.392- 6 1.66 8 1.67 3 0.331 0.362 0.672- 7 1.64 5 1.65 4 0.361 0.602 0.549- 7 1.69 8 1.73 5 0.333 0.228 0.577- 9 1.49 10 1.50 3 1.65 1 1.65 6 0.602 0.311 0.440- 11 1.50 12 1.50 1 1.65 2 1.66 7 0.291 0.521 0.680- 14 1.54 13 1.55 3 1.64 4 1.69 8 0.497 0.611 0.442- 17 1.49 16 1.55 2 1.67 4 1.73 9 0.333 0.109 0.667- 5 1.49 10 0.215 0.228 0.482- 5 1.50 11 0.665 0.236 0.327- 6 1.50 12 0.697 0.323 0.556- 6 1.50 13 0.137 0.519 0.695- 7 1.55 14 0.343 0.559 0.820- 7 1.54 15 0.338 0.814 0.418- 18 0.74 16 0.521 0.683 0.307- 8 1.55 17 0.596 0.677 0.532- 8 1.49 18 0.327 0.803 0.491- 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) 0.469727310 0.224015610 0.485247670 0.554279460 0.462522940 0.391868130 0.330620160 0.361806930 0.672157180 0.360616140 0.602213440 0.548834100 0.332503390 0.227891400 0.576510650 0.602405560 0.310795590 0.439767830 0.291416340 0.520948460 0.679865430 0.496819020 0.611353220 0.442381180 0.333136160 0.109460200 0.667331040 0.215337560 0.228001820 0.482268210 0.665477550 0.235545790 0.326513980 0.697226650 0.323349130 0.555522440 0.136692950 0.518931960 0.694944960 0.342732030 0.558563520 0.820136260 0.337888300 0.814400670 0.417938080 0.520561800 0.682613100 0.306664240 0.596112650 0.676737760 0.532397250 0.326533110 0.803366430 0.490709390 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) 0.46972731 0.22401561 0.48524767 0.55427946 0.46252294 0.39186813 0.33062016 0.36180693 0.67215718 0.36061614 0.60221344 0.54883410 0.33250339 0.22789140 0.57651065 0.60240556 0.31079559 0.43976783 0.29141634 0.52094846 0.67986543 0.49681902 0.61135322 0.44238118 0.33313616 0.10946020 0.66733104 0.21533756 0.22800182 0.48226821 0.66547755 0.23554579 0.32651398 0.69722665 0.32334913 0.55552244 0.13669295 0.51893196 0.69494496 0.34273203 0.55856352 0.82013626 0.33788830 0.81440067 0.41793808 0.52056180 0.68261310 0.30666424 0.59611265 0.67673776 0.53239725 0.32653311 0.80336643 0.49070939 position of ions in cartesian coordinates (Angst): 4.69727310 2.24015610 4.85247670 5.54279460 4.62522940 3.91868130 3.30620160 3.61806930 6.72157180 3.60616140 6.02213440 5.48834100 3.32503390 2.27891400 5.76510650 6.02405560 3.10795590 4.39767830 2.91416340 5.20948460 6.79865430 4.96819020 6.11353220 4.42381180 3.33136160 1.09460200 6.67331040 2.15337560 2.28001820 4.82268210 6.65477550 2.35545790 3.26513980 6.97226650 3.23349130 5.55522440 1.36692950 5.18931960 6.94944960 3.42732030 5.58563520 8.20136260 3.37888300 8.14400670 4.17938080 5.20561800 6.82613100 3.06664240 5.96112650 6.76737760 5.32397250 3.26533110 8.03366430 4.90709390 -------------------------------------------------------------------------------------------------------- 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 4058 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3661281E+03 (-0.1426782E+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 = 1040.48956291 -Hartree energ DENC = -2841.72587077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75264030 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00679464 eigenvalues EBANDS = -265.10628865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.12806714 eV energy without entropy = 366.13486178 energy(sigma->0) = 366.13033202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3640535E+03 (-0.3521811E+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 = 1040.48956291 -Hartree energ DENC = -2841.72587077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75264030 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00155616 eigenvalues EBANDS = -629.16816576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.07454083 eV energy without entropy = 2.07298467 energy(sigma->0) = 2.07402211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9777865E+02 (-0.9742879E+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 = 1040.48956291 -Hartree energ DENC = -2841.72587077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75264030 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01345511 eigenvalues EBANDS = -726.95871604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.70411050 eV energy without entropy = -95.71756561 energy(sigma->0) = -95.70859554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4198774E+01 (-0.4185603E+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 = 1040.48956291 -Hartree energ DENC = -2841.72587077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75264030 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01485819 eigenvalues EBANDS = -731.15889340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.90288478 eV energy without entropy = -99.91774296 energy(sigma->0) = -99.90783751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8292087E-01 (-0.8288722E-01) number of electron 50.0000048 magnetization augmentation part 2.6886464 magnetization Broyden mixing: rms(total) = 0.21924E+01 rms(broyden)= 0.21915E+01 rms(prec ) = 0.27050E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -2841.72587077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75264030 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01470291 eigenvalues EBANDS = -731.24165899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.98580565 eV energy without entropy = -100.00050856 energy(sigma->0) = -99.99070662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8520363E+01 (-0.3094022E+01) number of electron 50.0000039 magnetization augmentation part 2.1063541 magnetization Broyden mixing: rms(total) = 0.11427E+01 rms(broyden)= 0.11423E+01 rms(prec ) = 0.12746E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -2941.73708538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.42998545 PAW double counting = 3034.89746541 -2973.19705376 entropy T*S EENTRO = 0.01403049 eigenvalues EBANDS = -627.99749934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.46544301 eV energy without entropy = -91.47947350 energy(sigma->0) = -91.47011984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7980522E+00 (-0.1659323E+00) number of electron 50.0000038 magnetization augmentation part 2.0234680 magnetization Broyden mixing: rms(total) = 0.47499E+00 rms(broyden)= 0.47493E+00 rms(prec ) = 0.58074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 1.1132 1.3881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -2964.92998707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.35954612 PAW double counting = 4529.11729035 -4467.47640556 entropy T*S EENTRO = 0.01473756 eigenvalues EBANDS = -605.87728632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66739082 eV energy without entropy = -90.68212838 energy(sigma->0) = -90.67230334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3640659E+00 (-0.6058374E-01) number of electron 50.0000039 magnetization augmentation part 2.0449613 magnetization Broyden mixing: rms(total) = 0.16737E+00 rms(broyden)= 0.16735E+00 rms(prec ) = 0.22755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 2.1368 1.1012 1.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -2979.86283003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.59279129 PAW double counting = 5190.89847279 -5129.24388442 entropy T*S EENTRO = 0.01409586 eigenvalues EBANDS = -591.82668448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30332488 eV energy without entropy = -90.31742074 energy(sigma->0) = -90.30802350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8410464E-01 (-0.1278128E-01) number of electron 50.0000039 magnetization augmentation part 2.0427829 magnetization Broyden mixing: rms(total) = 0.46165E-01 rms(broyden)= 0.46143E-01 rms(prec ) = 0.87788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 2.3858 1.0613 1.0613 1.4915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -2995.68743243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.57814632 PAW double counting = 5437.79681927 -5376.19888279 entropy T*S EENTRO = 0.01392080 eigenvalues EBANDS = -576.84650550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21922023 eV energy without entropy = -90.23314103 energy(sigma->0) = -90.22386050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.9863112E-02 (-0.2965656E-02) number of electron 50.0000039 magnetization augmentation part 2.0364298 magnetization Broyden mixing: rms(total) = 0.27729E-01 rms(broyden)= 0.27720E-01 rms(prec ) = 0.54595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6533 2.4917 2.4917 0.9836 1.1498 1.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -3003.53220730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90321049 PAW double counting = 5455.96784276 -5394.37898311 entropy T*S EENTRO = 0.01431737 eigenvalues EBANDS = -569.30825144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20935712 eV energy without entropy = -90.22367449 energy(sigma->0) = -90.21412958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4604231E-02 (-0.1363834E-02) number of electron 50.0000039 magnetization augmentation part 2.0440881 magnetization Broyden mixing: rms(total) = 0.20360E-01 rms(broyden)= 0.20350E-01 rms(prec ) = 0.34952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4975 2.4123 2.3930 0.9871 0.9871 1.1028 1.1028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -3006.62627240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.88576566 PAW double counting = 5375.17994869 -5313.55163804 entropy T*S EENTRO = 0.01492452 eigenvalues EBANDS = -566.24140389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21396135 eV energy without entropy = -90.22888587 energy(sigma->0) = -90.21893619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.6036316E-03 (-0.3380504E-03) number of electron 50.0000039 magnetization augmentation part 2.0397190 magnetization Broyden mixing: rms(total) = 0.11086E-01 rms(broyden)= 0.11082E-01 rms(prec ) = 0.24192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5728 2.7131 2.5300 0.9225 1.3329 1.3329 1.0892 1.0892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -3008.37610264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96991576 PAW double counting = 5400.52421011 -5338.90447790 entropy T*S EENTRO = 0.01471243 eigenvalues EBANDS = -564.56753686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21456499 eV energy without entropy = -90.22927742 energy(sigma->0) = -90.21946913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 670 total energy-change (2. order) :-0.4836085E-02 (-0.4999580E-03) number of electron 50.0000039 magnetization augmentation part 2.0400728 magnetization Broyden mixing: rms(total) = 0.10796E-01 rms(broyden)= 0.10787E-01 rms(prec ) = 0.16883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6092 3.3444 2.2430 2.2430 1.1114 1.1114 0.9406 0.9398 0.9398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -3010.40868745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99035914 PAW double counting = 5393.81381456 -5332.17897513 entropy T*S EENTRO = 0.01438501 eigenvalues EBANDS = -562.57501130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21940107 eV energy without entropy = -90.23378608 energy(sigma->0) = -90.22419607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.1316412E-02 (-0.8428987E-04) number of electron 50.0000039 magnetization augmentation part 2.0390683 magnetization Broyden mixing: rms(total) = 0.62573E-02 rms(broyden)= 0.62563E-02 rms(prec ) = 0.10350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6266 3.8582 2.6099 2.1363 1.0127 1.0127 1.1023 1.1023 0.9025 0.9025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -3011.28256430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01272963 PAW double counting = 5399.10666694 -5337.47427750 entropy T*S EENTRO = 0.01460990 eigenvalues EBANDS = -561.72259627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22071748 eV energy without entropy = -90.23532738 energy(sigma->0) = -90.22558745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.2447003E-02 (-0.1113771E-03) number of electron 50.0000039 magnetization augmentation part 2.0392200 magnetization Broyden mixing: rms(total) = 0.35122E-02 rms(broyden)= 0.35046E-02 rms(prec ) = 0.61013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8012 5.5006 2.7154 2.2112 1.5612 1.0247 1.0247 1.0812 1.0812 0.9059 0.9059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -3011.64930694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00741405 PAW double counting = 5395.65217224 -5334.02006039 entropy T*S EENTRO = 0.01478437 eigenvalues EBANDS = -561.35288193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22316449 eV energy without entropy = -90.23794885 energy(sigma->0) = -90.22809261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1908152E-02 (-0.2040285E-04) number of electron 50.0000039 magnetization augmentation part 2.0389639 magnetization Broyden mixing: rms(total) = 0.26587E-02 rms(broyden)= 0.26584E-02 rms(prec ) = 0.39426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8286 6.0895 2.7285 2.3033 1.9008 1.0238 1.0238 1.0911 1.0911 0.9228 0.9701 0.9701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -3011.92799383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00991308 PAW double counting = 5397.91792764 -5336.28677024 entropy T*S EENTRO = 0.01474446 eigenvalues EBANDS = -561.07760785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22507264 eV energy without entropy = -90.23981710 energy(sigma->0) = -90.22998746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1057923E-02 (-0.1513243E-04) number of electron 50.0000039 magnetization augmentation part 2.0391621 magnetization Broyden mixing: rms(total) = 0.79750E-03 rms(broyden)= 0.79549E-03 rms(prec ) = 0.16245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9641 6.9483 3.2301 2.6678 1.8173 1.8173 1.0401 1.0401 1.0967 1.0967 0.9459 0.9343 0.9343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -3011.94451671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00608512 PAW double counting = 5397.17412150 -5335.54309159 entropy T*S EENTRO = 0.01470652 eigenvalues EBANDS = -561.05814951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22613056 eV energy without entropy = -90.24083709 energy(sigma->0) = -90.23103274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.5742129E-03 (-0.6229229E-05) number of electron 50.0000039 magnetization augmentation part 2.0391944 magnetization Broyden mixing: rms(total) = 0.92923E-03 rms(broyden)= 0.92888E-03 rms(prec ) = 0.12176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9652 7.2082 3.6805 2.6135 2.1872 1.6460 1.0404 1.0404 1.1134 1.1134 1.0382 1.0382 0.9143 0.9143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -3011.88749224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00326013 PAW double counting = 5397.83766849 -5336.20669662 entropy T*S EENTRO = 0.01469216 eigenvalues EBANDS = -561.11285079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22670477 eV energy without entropy = -90.24139693 energy(sigma->0) = -90.23160216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1137275E-03 (-0.6686236E-06) number of electron 50.0000039 magnetization augmentation part 2.0392185 magnetization Broyden mixing: rms(total) = 0.55898E-03 rms(broyden)= 0.55894E-03 rms(prec ) = 0.72937E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0255 7.6332 4.2237 2.6735 2.3491 1.0462 1.0462 1.6232 1.4023 1.4023 1.0913 1.0913 0.9295 0.9226 0.9226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -3011.86850268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00191569 PAW double counting = 5397.32003302 -5335.68881484 entropy T*S EENTRO = 0.01470541 eigenvalues EBANDS = -561.13086921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22681850 eV energy without entropy = -90.24152391 energy(sigma->0) = -90.23172030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.6611912E-04 (-0.1412404E-05) number of electron 50.0000039 magnetization augmentation part 2.0391807 magnetization Broyden mixing: rms(total) = 0.24948E-03 rms(broyden)= 0.24884E-03 rms(prec ) = 0.33936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9147 7.6315 4.2311 2.6507 2.3345 1.7085 1.0487 1.0487 1.3290 1.3290 1.0854 1.0854 0.9264 0.9247 0.9247 0.4620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -3011.86521856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00196958 PAW double counting = 5397.38490211 -5335.75360890 entropy T*S EENTRO = 0.01471971 eigenvalues EBANDS = -561.13436267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22688462 eV energy without entropy = -90.24160433 energy(sigma->0) = -90.23179119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.4802622E-05 (-0.1743467E-06) number of electron 50.0000039 magnetization augmentation part 2.0391807 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.48956291 -Hartree energ DENC = -3011.86212743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00185813 PAW double counting = 5397.37603940 -5335.74471944 entropy T*S EENTRO = 0.01471449 eigenvalues EBANDS = -561.13736868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22688942 eV energy without entropy = -90.24160391 energy(sigma->0) = -90.23179425 -------------------------------------------------------------------------------------------------------- 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 -79.5694 2 -79.6454 3 -79.6384 4 -79.7834 5 -93.1066 6 -93.1648 7 -93.4229 8 -93.6009 9 -39.6116 10 -39.6005 11 -39.6930 12 -39.5921 13 -39.5635 14 -39.4894 15 -40.5599 16 -39.8038 17 -39.4436 18 -40.6740 E-fermi : -5.6104 XC(G=0): -2.6082 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1426 2.00000 2 -23.6707 2.00000 3 -23.5630 2.00000 4 -23.0991 2.00000 5 -14.1478 2.00000 6 -12.9821 2.00000 7 -12.9117 2.00000 8 -10.9839 2.00000 9 -10.3265 2.00000 10 -9.8847 2.00000 11 -9.4949 2.00000 12 -9.1550 2.00000 13 -9.0664 2.00000 14 -8.8535 2.00000 15 -8.4897 2.00000 16 -8.3227 2.00000 17 -7.9847 2.00000 18 -7.5758 2.00000 19 -7.4627 2.00000 20 -7.0993 2.00000 21 -6.7786 2.00000 22 -6.6267 2.00000 23 -6.0905 2.00357 24 -6.0695 2.00549 25 -5.7712 1.98232 26 -0.4668 -0.00000 27 0.1489 0.00000 28 0.3733 0.00000 29 0.5836 0.00000 30 0.6072 0.00000 31 1.0709 0.00000 32 1.3167 0.00000 33 1.4141 0.00000 34 1.4976 0.00000 35 1.7163 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1430 2.00000 2 -23.6712 2.00000 3 -23.5635 2.00000 4 -23.0996 2.00000 5 -14.1480 2.00000 6 -12.9823 2.00000 7 -12.9122 2.00000 8 -10.9845 2.00000 9 -10.3252 2.00000 10 -9.8847 2.00000 11 -9.4970 2.00000 12 -9.1557 2.00000 13 -9.0673 2.00000 14 -8.8536 2.00000 15 -8.4899 2.00000 16 -8.3233 2.00000 17 -7.9851 2.00000 18 -7.5768 2.00000 19 -7.4636 2.00000 20 -7.1007 2.00000 21 -6.7802 2.00000 22 -6.6280 2.00000 23 -6.0841 2.00408 24 -6.0711 2.00532 25 -5.7789 2.00040 26 -0.4542 -0.00000 27 0.3096 0.00000 28 0.3751 0.00000 29 0.5381 0.00000 30 0.6458 0.00000 31 0.9380 0.00000 32 1.1504 0.00000 33 1.4054 0.00000 34 1.5780 0.00000 35 1.7005 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1430 2.00000 2 -23.6712 2.00000 3 -23.5635 2.00000 4 -23.0996 2.00000 5 -14.1469 2.00000 6 -12.9828 2.00000 7 -12.9148 2.00000 8 -10.9804 2.00000 9 -10.3012 2.00000 10 -9.9133 2.00000 11 -9.5064 2.00000 12 -9.1775 2.00000 13 -9.0645 2.00000 14 -8.8473 2.00000 15 -8.4469 2.00000 16 -8.3235 2.00000 17 -8.0025 2.00000 18 -7.5648 2.00000 19 -7.4607 2.00000 20 -7.1001 2.00000 21 -6.7850 2.00000 22 -6.6400 2.00000 23 -6.0886 2.00371 24 -6.0771 2.00471 25 -5.7688 1.97599 26 -0.4179 -0.00000 27 0.2119 0.00000 28 0.3650 0.00000 29 0.5296 0.00000 30 0.8979 0.00000 31 1.0401 0.00000 32 1.1335 0.00000 33 1.2488 0.00000 34 1.5215 0.00000 35 1.5803 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.1431 2.00000 2 -23.6712 2.00000 3 -23.5636 2.00000 4 -23.0995 2.00000 5 -14.1480 2.00000 6 -12.9823 2.00000 7 -12.9120 2.00000 8 -10.9844 2.00000 9 -10.3264 2.00000 10 -9.8851 2.00000 11 -9.4952 2.00000 12 -9.1556 2.00000 13 -9.0679 2.00000 14 -8.8540 2.00000 15 -8.4903 2.00000 16 -8.3217 2.00000 17 -7.9862 2.00000 18 -7.5763 2.00000 19 -7.4636 2.00000 20 -7.1006 2.00000 21 -6.7779 2.00000 22 -6.6276 2.00000 23 -6.0908 2.00354 24 -6.0704 2.00540 25 -5.7744 1.99007 26 -0.4645 -0.00000 27 0.3043 0.00000 28 0.3654 0.00000 29 0.5436 0.00000 30 0.6875 0.00000 31 0.8002 0.00000 32 1.2146 0.00000 33 1.3080 0.00000 34 1.6206 0.00000 35 1.7257 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.1430 2.00000 2 -23.6711 2.00000 3 -23.5636 2.00000 4 -23.0996 2.00000 5 -14.1469 2.00000 6 -12.9828 2.00000 7 -12.9151 2.00000 8 -10.9803 2.00000 9 -10.2995 2.00000 10 -9.9128 2.00000 11 -9.5082 2.00000 12 -9.1776 2.00000 13 -9.0649 2.00000 14 -8.8468 2.00000 15 -8.4466 2.00000 16 -8.3235 2.00000 17 -8.0025 2.00000 18 -7.5650 2.00000 19 -7.4607 2.00000 20 -7.1003 2.00000 21 -6.7858 2.00000 22 -6.6405 2.00000 23 -6.0817 2.00429 24 -6.0779 2.00463 25 -5.7760 1.99395 26 -0.4079 -0.00000 27 0.3390 0.00000 28 0.4502 0.00000 29 0.5587 0.00000 30 0.8356 0.00000 31 0.9075 0.00000 32 1.1119 0.00000 33 1.2870 0.00000 34 1.3672 0.00000 35 1.5324 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.1429 2.00000 2 -23.6711 2.00000 3 -23.5637 2.00000 4 -23.0995 2.00000 5 -14.1470 2.00000 6 -12.9827 2.00000 7 -12.9148 2.00000 8 -10.9804 2.00000 9 -10.3009 2.00000 10 -9.9133 2.00000 11 -9.5063 2.00000 12 -9.1775 2.00000 13 -9.0656 2.00000 14 -8.8473 2.00000 15 -8.4470 2.00000 16 -8.3218 2.00000 17 -8.0036 2.00000 18 -7.5648 2.00000 19 -7.4607 2.00000 20 -7.1002 2.00000 21 -6.7835 2.00000 22 -6.6398 2.00000 23 -6.0881 2.00375 24 -6.0775 2.00467 25 -5.7712 1.98213 26 -0.4277 -0.00000 27 0.3383 0.00000 28 0.3819 0.00000 29 0.5941 0.00000 30 0.8760 0.00000 31 0.9470 0.00000 32 1.0430 0.00000 33 1.3429 0.00000 34 1.3466 0.00000 35 1.4722 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.1430 2.00000 2 -23.6712 2.00000 3 -23.5634 2.00000 4 -23.0996 2.00000 5 -14.1480 2.00000 6 -12.9823 2.00000 7 -12.9122 2.00000 8 -10.9844 2.00000 9 -10.3247 2.00000 10 -9.8847 2.00000 11 -9.4969 2.00000 12 -9.1557 2.00000 13 -9.0682 2.00000 14 -8.8535 2.00000 15 -8.4899 2.00000 16 -8.3217 2.00000 17 -7.9861 2.00000 18 -7.5767 2.00000 19 -7.4638 2.00000 20 -7.1009 2.00000 21 -6.7787 2.00000 22 -6.6278 2.00000 23 -6.0841 2.00408 24 -6.0708 2.00535 25 -5.7816 2.00608 26 -0.4670 -0.00000 27 0.3288 0.00000 28 0.4803 0.00000 29 0.5455 0.00000 30 0.7647 0.00000 31 0.9050 0.00000 32 1.1506 0.00000 33 1.3492 0.00000 34 1.4221 0.00000 35 1.4997 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.1425 2.00000 2 -23.6708 2.00000 3 -23.5632 2.00000 4 -23.0992 2.00000 5 -14.1468 2.00000 6 -12.9825 2.00000 7 -12.9148 2.00000 8 -10.9799 2.00000 9 -10.2989 2.00000 10 -9.9125 2.00000 11 -9.5078 2.00000 12 -9.1772 2.00000 13 -9.0657 2.00000 14 -8.8464 2.00000 15 -8.4464 2.00000 16 -8.3216 2.00000 17 -8.0031 2.00000 18 -7.5644 2.00000 19 -7.4603 2.00000 20 -7.1000 2.00000 21 -6.7839 2.00000 22 -6.6394 2.00000 23 -6.0807 2.00438 24 -6.0777 2.00466 25 -5.7776 1.99743 26 -0.4280 -0.00000 27 0.4267 0.00000 28 0.4738 0.00000 29 0.5574 0.00000 30 0.9023 0.00000 31 0.9860 0.00000 32 1.1673 0.00000 33 1.2130 0.00000 34 1.3636 0.00000 35 1.5888 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 13.661 -16.737 -0.042 -0.022 0.002 0.053 0.028 -0.003 -16.737 20.536 0.054 0.028 -0.003 -0.068 -0.036 0.003 -0.042 0.054 -10.224 0.011 -0.037 12.626 -0.015 0.049 -0.022 0.028 0.011 -10.230 0.062 -0.015 12.633 -0.084 0.002 -0.003 -0.037 0.062 -10.320 0.049 -0.084 12.754 0.053 -0.068 12.626 -0.015 0.049 -15.510 0.021 -0.066 0.028 -0.036 -0.015 12.633 -0.084 0.021 -15.520 0.112 -0.003 0.003 0.049 -0.084 12.754 -0.066 0.112 -15.683 total augmentation occupancy for first ion, spin component: 1 3.003 0.569 0.147 0.074 -0.008 0.060 0.030 -0.003 0.569 0.139 0.138 0.071 -0.007 0.027 0.014 -0.001 0.147 0.138 2.262 -0.025 0.071 0.277 -0.016 0.050 0.074 0.071 -0.025 2.291 -0.121 -0.016 0.289 -0.086 -0.008 -0.007 0.071 -0.121 2.449 0.050 -0.086 0.409 0.060 0.027 0.277 -0.016 0.050 0.038 -0.005 0.014 0.030 0.014 -0.016 0.289 -0.086 -0.005 0.042 -0.024 -0.003 -0.001 0.050 -0.086 0.409 0.014 -0.024 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 16.29915 1207.42658 -183.23825 -90.84731 -50.23687 -729.77371 Hartree 743.85265 1663.40728 604.61119 -59.92425 -40.14833 -474.16152 E(xc) -203.49470 -202.88006 -203.54635 -0.15589 -0.12056 -0.63686 Local -1340.34909 -3431.43395 -1004.12312 147.28712 89.17350 1182.20300 n-local 12.64234 12.68070 14.82360 0.77883 1.00384 -1.24499 augment 7.73613 7.14442 7.59129 0.08669 -0.12310 0.93453 Kinetic 747.75580 733.25853 746.42135 1.78943 0.85769 27.05503 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.0246689 -2.8634509 -9.9272342 -0.9853656 0.4061618 4.3754848 in kB -12.8569426 -4.5877562 -15.9051895 -1.5787305 0.6507433 7.0103026 external PRESSURE = -11.1166294 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 ----------------------------------------------------------------------------------------------- -.327E+02 0.189E+03 0.643E+02 0.335E+02 -.206E+03 -.734E+02 -.782E+00 0.173E+02 0.910E+01 -.571E-04 -.455E-03 0.146E-03 -.106E+03 -.409E+02 0.165E+03 0.108E+03 0.429E+02 -.185E+03 -.251E+01 -.202E+01 0.199E+02 0.191E-03 -.190E-03 -.318E-03 0.574E+02 0.605E+02 -.181E+03 -.502E+02 -.658E+02 0.198E+03 -.709E+01 0.490E+01 -.181E+02 0.312E-03 -.364E-03 0.766E-03 0.866E+02 -.148E+03 0.197E+01 -.953E+02 0.161E+03 -.664E+01 0.899E+01 -.142E+02 0.438E+01 -.366E-03 0.783E-04 0.306E-03 0.117E+03 0.140E+03 -.156E+02 -.120E+03 -.142E+03 0.157E+02 0.226E+01 0.188E+01 -.211E+00 -.462E-04 0.415E-03 0.630E-03 -.171E+03 0.707E+02 0.377E+02 0.174E+03 -.721E+02 -.367E+02 -.306E+01 0.151E+01 -.934E+00 0.110E-03 -.269E-03 0.818E-04 0.108E+03 -.936E+02 -.126E+03 -.109E+03 0.905E+02 0.131E+03 0.159E+01 0.297E+01 -.457E+01 -.820E-04 -.811E-03 0.571E-03 -.478E+02 -.140E+03 0.643E+02 0.573E+02 0.142E+03 -.641E+02 -.880E+01 -.298E+01 0.327E+00 0.310E-03 0.492E-03 -.248E-03 0.960E+01 0.411E+02 -.300E+02 -.961E+01 -.435E+02 0.318E+02 -.299E-01 0.250E+01 -.194E+01 -.393E-04 -.801E-04 0.420E-04 0.453E+02 0.153E+02 0.264E+02 -.476E+02 -.153E+02 -.281E+02 0.238E+01 0.129E-01 0.195E+01 -.421E-04 -.197E-04 0.317E-04 -.313E+02 0.260E+02 0.362E+02 0.325E+02 -.273E+02 -.385E+02 -.132E+01 0.162E+01 0.235E+01 0.884E-04 -.109E-03 -.139E-03 -.447E+02 0.560E+01 -.290E+02 0.465E+02 -.533E+01 0.313E+02 -.195E+01 -.247E+00 -.238E+01 0.581E-04 0.353E-04 0.110E-03 0.484E+02 -.868E+01 -.154E+02 -.503E+02 0.904E+01 0.151E+02 0.278E+01 0.153E+00 -.403E+00 -.852E-04 -.239E-04 0.122E-03 -.408E+01 -.185E+02 -.483E+02 0.500E+01 0.194E+02 0.500E+02 -.906E+00 -.579E+00 -.269E+01 -.135E-04 0.314E-04 0.530E-04 0.918E+01 -.230E+02 0.330E+02 -.853E+01 0.243E+02 -.384E+02 -.695E+00 -.800E+00 0.502E+01 0.856E-04 0.128E-03 -.480E-04 -.110E+02 -.296E+02 0.411E+02 0.105E+02 0.307E+02 -.428E+02 -.695E+00 -.121E+01 0.246E+01 0.701E-04 0.140E-03 -.120E-03 -.396E+02 -.319E+02 -.199E+02 0.417E+02 0.332E+02 0.219E+02 -.209E+01 -.139E+01 -.188E+01 0.690E-04 0.103E-03 0.590E-04 0.171E+02 -.248E+02 -.129E+02 -.181E+02 0.242E+02 0.180E+02 0.873E+00 0.797E+00 -.510E+01 0.447E-04 0.148E-03 0.893E-04 ----------------------------------------------------------------------------------------------- 0.110E+02 -.102E+02 -.733E+01 -.533E-13 0.924E-13 0.124E-12 -.110E+02 0.102E+02 0.732E+01 0.607E-03 -.752E-03 0.213E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69727 2.24016 4.85248 0.048513 0.008051 0.055772 5.54279 4.62523 3.91868 -0.323052 -0.020127 0.473127 3.30620 3.61807 6.72157 0.096466 -0.355651 -0.273941 3.60616 6.02213 5.48834 0.249876 -0.848330 -0.285196 3.32503 2.27891 5.76511 0.093773 -0.086605 -0.097324 6.02406 3.10796 4.39768 -0.270972 0.095338 0.110672 2.91416 5.20948 6.79865 -0.089209 -0.090161 0.426757 4.96819 6.11353 4.42381 0.761502 -0.394011 0.613288 3.33136 1.09460 6.67331 -0.036364 0.073919 -0.110634 2.15338 2.28002 4.82268 0.140978 0.007772 0.184328 6.65478 2.35546 3.26514 -0.121855 0.291712 0.096651 6.97227 3.23349 5.55522 -0.108068 0.015738 -0.141582 1.36693 5.18932 6.94945 0.879441 0.509619 -0.649171 3.42732 5.58564 8.20136 0.011087 0.305452 -0.952062 3.37888 8.14401 4.17938 -0.041607 0.450301 -0.351541 5.20562 6.82613 3.06664 -1.220547 -0.149990 0.776529 5.96113 6.76738 5.32397 0.019287 -0.052619 0.054344 3.26533 8.03366 4.90709 -0.089249 0.239595 0.069982 ----------------------------------------------------------------------------------- total drift: -0.001710 -0.002320 -0.008064 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2268894230 eV energy without entropy= -90.2416039084 energy(sigma->0) = -90.23179425 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.969 0.005 4.210 2 1.238 2.949 0.005 4.192 3 1.238 2.972 0.005 4.215 4 1.236 2.924 0.004 4.164 5 0.671 0.949 0.301 1.921 6 0.670 0.940 0.292 1.902 7 0.662 0.905 0.278 1.846 8 0.662 0.883 0.255 1.801 9 0.151 0.001 0.000 0.152 10 0.150 0.001 0.000 0.151 11 0.150 0.001 0.000 0.151 12 0.151 0.001 0.000 0.151 13 0.144 0.001 0.000 0.144 14 0.146 0.001 0.000 0.146 15 0.161 0.001 0.000 0.162 16 0.142 0.001 0.000 0.143 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.12 15.50 1.15 25.76 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): 155.183 User time (sec): 154.407 System time (sec): 0.776 Elapsed time (sec): 155.558 Maximum memory used (kb): 883904. Average memory used (kb): N/A Minor page faults: 155369 Major page faults: 0 Voluntary context switches: 4221