vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:06:56 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 0.487- 5 1.63 6 1.66 2 0.528 0.479 0.419- 6 1.62 8 1.69 3 0.328 0.358 0.675- 7 1.63 5 1.66 4 0.346 0.597 0.547- 18 1.02 7 1.68 8 2.03 5 0.332 0.225 0.575- 9 1.49 10 1.49 1 1.63 3 1.66 6 0.589 0.330 0.444- 12 1.49 11 1.49 2 1.62 1 1.66 7 0.289 0.516 0.683- 13 1.49 14 1.50 3 1.63 4 1.68 8 0.504 0.646 0.428- 16 1.48 17 1.49 15 1.64 2 1.69 4 2.03 9 0.327 0.105 0.662- 5 1.49 10 0.215 0.233 0.483- 5 1.49 11 0.652 0.278 0.319- 6 1.49 12 0.686 0.337 0.556- 6 1.49 13 0.142 0.541 0.676- 7 1.49 14 0.353 0.573 0.806- 7 1.50 15 0.395 0.768 0.433- 8 1.64 16 0.534 0.676 0.286- 8 1.48 17 0.598 0.696 0.531- 8 1.49 18 0.321 0.692 0.520- 4 1.02 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) 0.469730470 0.223730010 0.486899440 0.528239540 0.478730730 0.418681380 0.327929190 0.357601130 0.674746360 0.346449460 0.596900960 0.547240990 0.332071630 0.224936150 0.575048260 0.589345030 0.330316520 0.443645890 0.288916370 0.515942230 0.683262400 0.503581650 0.645835190 0.428261510 0.327029860 0.104905180 0.662401630 0.215340280 0.232673800 0.483225360 0.652331970 0.277971810 0.319133880 0.686190660 0.337010170 0.556173770 0.141757630 0.540577030 0.675930450 0.353032040 0.573000410 0.805717560 0.395076090 0.768323810 0.433494540 0.533622700 0.675850960 0.286286260 0.598449340 0.695928320 0.531112730 0.320992170 0.692283510 0.519795570 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) 0.46973047 0.22373001 0.48689944 0.52823954 0.47873073 0.41868138 0.32792919 0.35760113 0.67474636 0.34644946 0.59690096 0.54724099 0.33207163 0.22493615 0.57504826 0.58934503 0.33031652 0.44364589 0.28891637 0.51594223 0.68326240 0.50358165 0.64583519 0.42826151 0.32702986 0.10490518 0.66240163 0.21534028 0.23267380 0.48322536 0.65233197 0.27797181 0.31913388 0.68619066 0.33701017 0.55617377 0.14175763 0.54057703 0.67593045 0.35303204 0.57300041 0.80571756 0.39507609 0.76832381 0.43349454 0.53362270 0.67585096 0.28628626 0.59844934 0.69592832 0.53111273 0.32099217 0.69228351 0.51979557 position of ions in cartesian coordinates (Angst): 4.69730470 2.23730010 4.86899440 5.28239540 4.78730730 4.18681380 3.27929190 3.57601130 6.74746360 3.46449460 5.96900960 5.47240990 3.32071630 2.24936150 5.75048260 5.89345030 3.30316520 4.43645890 2.88916370 5.15942230 6.83262400 5.03581650 6.45835190 4.28261510 3.27029860 1.04905180 6.62401630 2.15340280 2.32673800 4.83225360 6.52331970 2.77971810 3.19133880 6.86190660 3.37010170 5.56173770 1.41757630 5.40577030 6.75930450 3.53032040 5.73000410 8.05717560 3.95076090 7.68323810 4.33494540 5.33622700 6.75850960 2.86286260 5.98449340 6.95928320 5.31112730 3.20992170 6.92283510 5.19795570 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4071 (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) : 0.3730698E+03 (-0.1430459E+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 = 1139.38454308 -Hartree energ DENC = -2932.40753527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63815120 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00587761 eigenvalues EBANDS = -267.27608467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.06976995 eV energy without entropy = 373.06389234 energy(sigma->0) = 373.06781075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 885 total energy-change (2. order) :-0.3695864E+03 (-0.3575198E+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 = 1139.38454308 -Hartree energ DENC = -2932.40753527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63815120 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00573869 eigenvalues EBANDS = -636.86231441 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.48340129 eV energy without entropy = 3.47766260 energy(sigma->0) = 3.48148839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9757274E+02 (-0.9722665E+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 = 1139.38454308 -Hartree energ DENC = -2932.40753527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63815120 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01178053 eigenvalues EBANDS = -734.44109816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.08934063 eV energy without entropy = -94.10112115 energy(sigma->0) = -94.09326747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4525318E+01 (-0.4513812E+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 = 1139.38454308 -Hartree energ DENC = -2932.40753527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63815120 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159865 eigenvalues EBANDS = -738.96623442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.61465877 eV energy without entropy = -98.62625741 energy(sigma->0) = -98.61852498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9858236E-01 (-0.9854349E-01) number of electron 49.9999973 magnetization augmentation part 2.6604252 magnetization Broyden mixing: rms(total) = 0.21818E+01 rms(broyden)= 0.21809E+01 rms(prec ) = 0.26817E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -2932.40753527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63815120 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159816 eigenvalues EBANDS = -739.06481630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.71324113 eV energy without entropy = -98.72483929 energy(sigma->0) = -98.71710718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8255424E+01 (-0.2884938E+01) number of electron 49.9999975 magnetization augmentation part 2.1103975 magnetization Broyden mixing: rms(total) = 0.11170E+01 rms(broyden)= 0.11166E+01 rms(prec ) = 0.12552E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1889 1.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3031.37762666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.11690212 PAW double counting = 3060.29816466 -2998.62659959 entropy T*S EENTRO = 0.01361409 eigenvalues EBANDS = -636.90196580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45781691 eV energy without entropy = -90.47143099 energy(sigma->0) = -90.46235494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8462168E+00 (-0.1788909E+00) number of electron 49.9999975 magnetization augmentation part 2.0252402 magnetization Broyden mixing: rms(total) = 0.46810E+00 rms(broyden)= 0.46804E+00 rms(prec ) = 0.57587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2815 1.1332 1.4297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3057.09917520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17002249 PAW double counting = 4598.14045664 -4536.57029276 entropy T*S EENTRO = 0.01267435 eigenvalues EBANDS = -612.28497993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.61160014 eV energy without entropy = -89.62427449 energy(sigma->0) = -89.61582492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3845731E+00 (-0.6103440E-01) number of electron 49.9999976 magnetization augmentation part 2.0466745 magnetization Broyden mixing: rms(total) = 0.15483E+00 rms(broyden)= 0.15481E+00 rms(prec ) = 0.21822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 2.1554 1.1023 1.1023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3072.09420012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39343134 PAW double counting = 5287.14056250 -5225.56512038 entropy T*S EENTRO = 0.01191172 eigenvalues EBANDS = -598.13330635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22702701 eV energy without entropy = -89.23893873 energy(sigma->0) = -89.23099758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8326675E-01 (-0.1237837E-01) number of electron 49.9999976 magnetization augmentation part 2.0501662 magnetization Broyden mixing: rms(total) = 0.43704E-01 rms(broyden)= 0.43682E-01 rms(prec ) = 0.91250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 2.3677 1.1354 1.1354 1.3159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3087.34535428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32933361 PAW double counting = 5548.44588700 -5486.91579095 entropy T*S EENTRO = 0.01195741 eigenvalues EBANDS = -583.68948732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14376026 eV energy without entropy = -89.15571767 energy(sigma->0) = -89.14774606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1112184E-01 (-0.4821881E-02) number of electron 49.9999976 magnetization augmentation part 2.0382588 magnetization Broyden mixing: rms(total) = 0.33325E-01 rms(broyden)= 0.33312E-01 rms(prec ) = 0.59999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5711 2.3518 2.3518 0.9048 1.1236 1.1236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3096.35768496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70500605 PAW double counting = 5597.91156218 -5536.39932965 entropy T*S EENTRO = 0.01214374 eigenvalues EBANDS = -575.02403005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13263842 eV energy without entropy = -89.14478216 energy(sigma->0) = -89.13668633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.1918087E-02 (-0.9869225E-03) number of electron 49.9999976 magnetization augmentation part 2.0433520 magnetization Broyden mixing: rms(total) = 0.11771E-01 rms(broyden)= 0.11766E-01 rms(prec ) = 0.32662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5539 2.7198 2.2151 0.9687 1.1270 1.1463 1.1463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3098.28124904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66138628 PAW double counting = 5533.42666658 -5471.87479524 entropy T*S EENTRO = 0.01214451 eigenvalues EBANDS = -573.09840387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13455651 eV energy without entropy = -89.14670101 energy(sigma->0) = -89.13860468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.2184424E-02 (-0.3215400E-03) number of electron 49.9999976 magnetization augmentation part 2.0441948 magnetization Broyden mixing: rms(total) = 0.11565E-01 rms(broyden)= 0.11563E-01 rms(prec ) = 0.23325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6041 2.7504 2.7504 0.9437 1.2778 1.2778 1.1141 1.1141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3100.88528305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73780823 PAW double counting = 5536.20850070 -5474.64955976 entropy T*S EENTRO = 0.01214945 eigenvalues EBANDS = -570.58005078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13674093 eV energy without entropy = -89.14889038 energy(sigma->0) = -89.14079075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 791 total energy-change (2. order) :-0.5301887E-02 (-0.1664627E-03) number of electron 49.9999976 magnetization augmentation part 2.0435487 magnetization Broyden mixing: rms(total) = 0.65820E-02 rms(broyden)= 0.65806E-02 rms(prec ) = 0.12550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7245 3.9041 2.3475 2.3475 0.9259 1.0944 1.0944 1.0412 1.0412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3102.46969956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73906637 PAW double counting = 5525.41722266 -5463.85047347 entropy T*S EENTRO = 0.01217930 eigenvalues EBANDS = -569.01003239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14204282 eV energy without entropy = -89.15422212 energy(sigma->0) = -89.14610259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.2592093E-02 (-0.7556307E-04) number of electron 49.9999976 magnetization augmentation part 2.0424522 magnetization Broyden mixing: rms(total) = 0.42605E-02 rms(broyden)= 0.42593E-02 rms(prec ) = 0.77521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8082 4.7841 2.5932 2.3030 0.9097 1.1151 1.1920 1.1920 1.0924 1.0924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3103.65594173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77548143 PAW double counting = 5536.48091840 -5474.91598790 entropy T*S EENTRO = 0.01218393 eigenvalues EBANDS = -567.86098332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14463491 eV energy without entropy = -89.15681884 energy(sigma->0) = -89.14869622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.3226095E-02 (-0.7537766E-04) number of electron 49.9999976 magnetization augmentation part 2.0423619 magnetization Broyden mixing: rms(total) = 0.33595E-02 rms(broyden)= 0.33573E-02 rms(prec ) = 0.50780E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8216 5.6423 2.6802 2.1535 1.7048 1.0613 1.0613 1.1063 1.1063 0.9031 0.7968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3103.88621811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76622727 PAW double counting = 5532.19756750 -5470.63408235 entropy T*S EENTRO = 0.01218206 eigenvalues EBANDS = -567.62323165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14786100 eV energy without entropy = -89.16004307 energy(sigma->0) = -89.15192169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.7965005E-03 (-0.8763747E-05) number of electron 49.9999976 magnetization augmentation part 2.0426529 magnetization Broyden mixing: rms(total) = 0.21619E-02 rms(broyden)= 0.21617E-02 rms(prec ) = 0.34191E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9040 6.2560 2.8863 2.2416 2.1080 1.0974 1.0974 0.9235 1.0346 1.0346 1.1322 1.1322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3103.85810871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76117616 PAW double counting = 5532.39973109 -5470.83547726 entropy T*S EENTRO = 0.01218369 eigenvalues EBANDS = -567.64785676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14865751 eV energy without entropy = -89.16084119 energy(sigma->0) = -89.15271873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.9951369E-03 (-0.1977436E-04) number of electron 49.9999976 magnetization augmentation part 2.0428758 magnetization Broyden mixing: rms(total) = 0.12445E-02 rms(broyden)= 0.12426E-02 rms(prec ) = 0.19403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9262 6.7022 3.1189 2.3695 2.0501 1.6312 1.0614 1.0614 1.1367 1.1367 0.9745 0.9745 0.8979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3103.86731932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75821236 PAW double counting = 5533.71986990 -5472.15560485 entropy T*S EENTRO = 0.01218649 eigenvalues EBANDS = -567.63669150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14965264 eV energy without entropy = -89.16183914 energy(sigma->0) = -89.15371481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.3976711E-03 (-0.3967169E-05) number of electron 49.9999976 magnetization augmentation part 2.0428023 magnetization Broyden mixing: rms(total) = 0.69978E-03 rms(broyden)= 0.69956E-03 rms(prec ) = 0.10384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9650 7.1614 3.7138 2.6252 2.1706 1.5238 1.0692 1.0692 1.1034 1.1034 1.0990 1.0990 0.9036 0.9036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3103.86170367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75799592 PAW double counting = 5533.93131447 -5472.36734119 entropy T*S EENTRO = 0.01218198 eigenvalues EBANDS = -567.64219210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15005031 eV energy without entropy = -89.16223230 energy(sigma->0) = -89.15411097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1521978E-03 (-0.2412806E-05) number of electron 49.9999976 magnetization augmentation part 2.0428685 magnetization Broyden mixing: rms(total) = 0.53561E-03 rms(broyden)= 0.53518E-03 rms(prec ) = 0.72255E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9695 7.2670 4.0916 2.5833 2.2166 1.0925 1.0925 1.3886 1.3886 1.1837 1.1837 1.3199 0.9264 0.9264 0.9122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3103.84616012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75696721 PAW double counting = 5533.88981878 -5472.32561160 entropy T*S EENTRO = 0.01218099 eigenvalues EBANDS = -567.65709205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15020251 eV energy without entropy = -89.16238350 energy(sigma->0) = -89.15426284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 441 total energy-change (2. order) :-0.7649106E-04 (-0.1087614E-05) number of electron 49.9999976 magnetization augmentation part 2.0427782 magnetization Broyden mixing: rms(total) = 0.28811E-03 rms(broyden)= 0.28786E-03 rms(prec ) = 0.40341E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9874 7.5630 4.4126 2.7807 2.4844 1.9074 1.0583 1.0583 1.3272 1.0749 1.0749 1.1345 1.1345 0.8924 0.9542 0.9542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3103.84859616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75734708 PAW double counting = 5534.05762945 -5472.49359552 entropy T*S EENTRO = 0.01218324 eigenvalues EBANDS = -567.65494138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15027900 eV energy without entropy = -89.16246224 energy(sigma->0) = -89.15434008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2996910E-04 (-0.4396789E-06) number of electron 49.9999976 magnetization augmentation part 2.0427365 magnetization Broyden mixing: rms(total) = 0.27134E-03 rms(broyden)= 0.27127E-03 rms(prec ) = 0.34706E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9976 7.7194 4.7118 2.7884 2.5563 2.0147 1.4892 1.1550 1.1550 1.1729 1.1729 1.1364 1.1364 0.9756 0.9756 0.9010 0.9010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3103.84727650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75746218 PAW double counting = 5533.98905429 -5472.42501129 entropy T*S EENTRO = 0.01218268 eigenvalues EBANDS = -567.65641461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15030897 eV energy without entropy = -89.16249165 energy(sigma->0) = -89.15436987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.9558640E-05 (-0.2580011E-06) number of electron 49.9999976 magnetization augmentation part 2.0427365 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.38454308 -Hartree energ DENC = -3103.84628122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75737436 PAW double counting = 5533.81826725 -5472.25418211 entropy T*S EENTRO = 0.01218173 eigenvalues EBANDS = -567.65737282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15031853 eV energy without entropy = -89.16250026 energy(sigma->0) = -89.15437911 -------------------------------------------------------------------------------------------------------- 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 -79.5489 2 -79.0793 3 -80.0141 4 -80.7417 5 -93.2069 6 -92.8360 7 -93.6397 8 -92.9031 9 -39.7942 10 -39.7085 11 -39.4303 12 -39.3632 13 -40.0710 14 -40.0603 15 -38.8691 16 -39.0659 17 -39.4112 18 -43.8884 E-fermi : -5.1676 XC(G=0): -2.5882 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1037 2.00000 2 -24.1653 2.00000 3 -23.6201 2.00000 4 -22.9592 2.00000 5 -14.6043 2.00000 6 -13.4147 2.00000 7 -13.1145 2.00000 8 -11.7428 2.00000 9 -10.6230 2.00000 10 -10.2595 2.00000 11 -9.6507 2.00000 12 -9.2961 2.00000 13 -9.2080 2.00000 14 -8.8372 2.00000 15 -8.4650 2.00000 16 -8.3391 2.00000 17 -8.1806 2.00000 18 -7.5395 2.00000 19 -7.3353 2.00000 20 -7.0155 2.00000 21 -6.7082 2.00000 22 -6.4207 2.00000 23 -6.1985 2.00000 24 -5.6817 2.00168 25 -5.3319 1.99069 26 -0.0911 -0.00000 27 0.1073 -0.00000 28 0.1844 0.00000 29 0.6645 0.00000 30 0.8512 0.00000 31 1.1151 0.00000 32 1.3433 0.00000 33 1.4835 0.00000 34 1.5702 0.00000 35 1.6472 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.1043 2.00000 2 -24.1657 2.00000 3 -23.6207 2.00000 4 -22.9596 2.00000 5 -14.6045 2.00000 6 -13.4152 2.00000 7 -13.1147 2.00000 8 -11.7435 2.00000 9 -10.6226 2.00000 10 -10.2597 2.00000 11 -9.6516 2.00000 12 -9.2964 2.00000 13 -9.2096 2.00000 14 -8.8363 2.00000 15 -8.4659 2.00000 16 -8.3394 2.00000 17 -8.1813 2.00000 18 -7.5401 2.00000 19 -7.3361 2.00000 20 -7.0170 2.00000 21 -6.7090 2.00000 22 -6.4222 2.00000 23 -6.1993 2.00000 24 -5.6829 2.00163 25 -5.3330 1.99328 26 0.0706 -0.00000 27 0.1130 -0.00000 28 0.2027 0.00000 29 0.6297 0.00000 30 0.7184 0.00000 31 1.0364 0.00000 32 1.1493 0.00000 33 1.4270 0.00000 34 1.5572 0.00000 35 1.7151 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band 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Local -1341.42970 -3623.91275 -1002.47259 131.03533 183.20395 1169.71003 n-local 13.02307 14.99848 16.19053 -2.16991 0.76241 2.04026 augment 8.05812 5.94251 8.07234 0.65846 0.28059 0.41100 Kinetic 758.81748 714.49923 765.44615 7.56850 5.90362 13.74294 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.1203267 -4.6914381 -2.1418540 1.1323055 -0.4597630 -1.3072601 in kB -3.3971394 -7.5165157 -3.4316300 1.8141543 -0.7366218 -2.0944626 external PRESSURE = -4.7817617 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 ----------------------------------------------------------------------------------------------- -.512E+02 0.202E+03 0.713E+02 0.565E+02 -.222E+03 -.809E+02 -.524E+01 0.197E+02 0.959E+01 0.229E-03 -.103E-02 -.557E-03 -.927E+02 -.352E+02 0.137E+03 0.858E+02 0.371E+02 -.144E+03 0.685E+01 -.167E+01 0.744E+01 -.361E-03 0.831E-04 -.155E-03 0.609E+02 0.705E+02 -.190E+03 -.535E+02 -.783E+02 0.207E+03 -.740E+01 0.796E+01 -.174E+02 0.480E-04 -.275E-03 0.135E-03 0.925E+02 -.110E+03 -.243E+00 -.830E+02 0.955E+02 -.111E+02 -.983E+01 0.151E+02 0.115E+02 0.339E-03 -.357E-03 -.605E-03 0.117E+03 0.145E+03 -.150E+02 -.119E+03 -.147E+03 0.138E+02 0.217E+01 0.244E+01 0.115E+01 0.367E-03 -.364E-03 -.502E-03 -.174E+03 0.673E+02 0.500E+02 0.177E+03 -.667E+02 -.497E+02 -.372E+01 -.472E+00 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-0.320136 0.288051 0.100073 3.32072 2.24936 5.75048 -0.049461 0.054168 -0.036506 5.89345 3.30317 4.43646 -0.070161 0.120967 0.019983 2.88916 5.15942 6.83262 -0.175938 -0.045606 0.272576 5.03582 6.45835 4.28262 -0.086944 -0.013463 0.015609 3.27030 1.04905 6.62402 0.032218 0.007272 -0.020316 2.15340 2.32674 4.83225 -0.056419 -0.043293 -0.019117 6.52332 2.77972 3.19134 -0.068070 -0.012732 0.052910 6.86191 3.37010 5.56174 0.129756 -0.042040 0.044955 1.41758 5.40577 6.75930 0.065623 -0.120078 0.170805 3.53032 5.73000 8.05718 -0.101250 -0.095148 -0.145891 3.95076 7.68324 4.33495 0.414993 -0.168179 -0.294853 5.33623 6.75851 2.86286 0.270200 0.082551 -0.228409 5.98449 6.95928 5.31113 0.113879 0.054617 -0.080341 3.20992 6.92284 5.19796 -0.104374 -0.543704 0.350039 ----------------------------------------------------------------------------------- total drift: 0.003289 0.003732 0.035312 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.1503185299 eV energy without entropy= -89.1625002633 energy(sigma->0) = -89.15437911 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.967 0.005 4.211 2 1.232 2.976 0.004 4.213 3 1.236 2.969 0.005 4.211 4 1.250 2.954 0.008 4.212 5 0.674 0.956 0.302 1.932 6 0.669 0.956 0.311 1.936 7 0.676 0.950 0.287 1.912 8 0.660 0.893 0.228 1.782 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.150 0.001 0.000 0.151 15 0.148 0.000 0.000 0.149 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.133 0.005 0.000 0.138 -------------------------------------------------- tot 9.13 15.63 1.15 25.92 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.874 User time (sec): 157.970 System time (sec): 0.904 Elapsed time (sec): 159.066 Maximum memory used (kb): 892304. Average memory used (kb): N/A Minor page faults: 174338 Major page faults: 0 Voluntary context switches: 3211