vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:39:23 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 0.226 0.491- 5 1.64 6 1.64 2 0.554 0.472 0.412- 6 1.62 8 1.63 3 0.324 0.353 0.677- 7 1.64 5 1.65 4 0.357 0.581 0.534- 7 1.65 8 1.69 5 0.330 0.223 0.577- 9 1.48 10 1.48 1 1.64 3 1.65 6 0.597 0.320 0.448- 11 1.48 12 1.49 2 1.62 1 1.64 7 0.295 0.515 0.672- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.496 0.621 0.446- 17 1.49 16 1.50 2 1.63 4 1.69 9 0.328 0.099 0.658- 5 1.48 10 0.215 0.228 0.483- 5 1.48 11 0.653 0.266 0.323- 6 1.48 12 0.696 0.324 0.560- 6 1.49 13 0.148 0.539 0.670- 7 1.49 14 0.359 0.576 0.791- 7 1.49 15 0.374 0.801 0.454- 16 0.495 0.680 0.308- 8 1.50 17 0.591 0.698 0.531- 8 1.49 18 0.329 0.751 0.496- 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) 0.470180070 0.226040380 0.491013000 0.553652430 0.471960210 0.412259430 0.323748730 0.353255700 0.677171070 0.356937000 0.580566440 0.533876790 0.330299760 0.223091870 0.576629020 0.597482780 0.320422060 0.448149970 0.294696260 0.514838130 0.671561500 0.496036390 0.620642760 0.445913300 0.327675310 0.099471660 0.658111550 0.214809410 0.228333250 0.483433880 0.653151120 0.265582210 0.322885700 0.695752690 0.323997010 0.560319060 0.147668880 0.539177830 0.669893090 0.359374240 0.575722010 0.791176520 0.373557820 0.800643580 0.453680890 0.494753120 0.679771810 0.307834800 0.591237330 0.697771410 0.530846070 0.329072760 0.751229650 0.496302350 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) 0.47018007 0.22604038 0.49101300 0.55365243 0.47196021 0.41225943 0.32374873 0.35325570 0.67717107 0.35693700 0.58056644 0.53387679 0.33029976 0.22309187 0.57662902 0.59748278 0.32042206 0.44814997 0.29469626 0.51483813 0.67156150 0.49603639 0.62064276 0.44591330 0.32767531 0.09947166 0.65811155 0.21480941 0.22833325 0.48343388 0.65315112 0.26558221 0.32288570 0.69575269 0.32399701 0.56031906 0.14766888 0.53917783 0.66989309 0.35937424 0.57572201 0.79117652 0.37355782 0.80064358 0.45368089 0.49475312 0.67977181 0.30783480 0.59123733 0.69777141 0.53084607 0.32907276 0.75122965 0.49630235 position of ions in cartesian coordinates (Angst): 4.70180070 2.26040380 4.91013000 5.53652430 4.71960210 4.12259430 3.23748730 3.53255700 6.77171070 3.56937000 5.80566440 5.33876790 3.30299760 2.23091870 5.76629020 5.97482780 3.20422060 4.48149970 2.94696260 5.14838130 6.71561500 4.96036390 6.20642760 4.45913300 3.27675310 0.99471660 6.58111550 2.14809410 2.28333250 4.83433880 6.53151120 2.65582210 3.22885700 6.95752690 3.23997010 5.60319060 1.47668880 5.39177830 6.69893090 3.59374240 5.75722010 7.91176520 3.73557820 8.00643580 4.53680890 4.94753120 6.79771810 3.07834800 5.91237330 6.97771410 5.30846070 3.29072760 7.51229650 4.96302350 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4067 (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) : 0.3763698E+03 (-0.1431554E+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 = 1156.41447465 -Hartree energ DENC = -2945.32367549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65538854 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00158381 eigenvalues EBANDS = -268.10278668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.36980282 eV energy without entropy = 376.36821901 energy(sigma->0) = 376.36927488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3724403E+03 (-0.3604028E+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 = 1156.41447465 -Hartree energ DENC = -2945.32367549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65538854 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01024032 eigenvalues EBANDS = -640.55171827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.92952773 eV energy without entropy = 3.91928741 energy(sigma->0) = 3.92611429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9950000E+02 (-0.9916937E+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 = 1156.41447465 -Hartree energ DENC = -2945.32367549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65538854 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01668586 eigenvalues EBANDS = -740.05816828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.57047674 eV energy without entropy = -95.58716260 energy(sigma->0) = -95.57603869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4721085E+01 (-0.4710107E+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 = 1156.41447465 -Hartree energ DENC = -2945.32367549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65538854 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02221191 eigenvalues EBANDS = -744.78477953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29156194 eV energy without entropy = -100.31377384 energy(sigma->0) = -100.29896591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9675851E-01 (-0.9671018E-01) number of electron 49.9999977 magnetization augmentation part 2.7015179 magnetization Broyden mixing: rms(total) = 0.22694E+01 rms(broyden)= 0.22686E+01 rms(prec ) = 0.27702E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -2945.32367549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65538854 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02179769 eigenvalues EBANDS = -744.88112382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.38832044 eV energy without entropy = -100.41011813 energy(sigma->0) = -100.39558634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) : 0.8614044E+01 (-0.3072896E+01) number of electron 49.9999982 magnetization augmentation part 2.1379443 magnetization Broyden mixing: rms(total) = 0.11829E+01 rms(broyden)= 0.11826E+01 rms(prec ) = 0.13140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 1.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3047.92779155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.37461956 PAW double counting = 3161.19150238 -3099.58459452 entropy T*S EENTRO = 0.02912320 eigenvalues EBANDS = -638.90676125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.77427633 eV energy without entropy = -91.80339953 energy(sigma->0) = -91.78398406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8345153E+00 (-0.1723619E+00) number of electron 49.9999983 magnetization augmentation part 2.0475066 magnetization Broyden mixing: rms(total) = 0.48049E+00 rms(broyden)= 0.48042E+00 rms(prec ) = 0.58477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 1.1218 1.4276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3075.47144246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52400679 PAW double counting = 4883.79146524 -4822.31771172 entropy T*S EENTRO = 0.02901474 eigenvalues EBANDS = -612.54471947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.93976104 eV energy without entropy = -90.96877577 energy(sigma->0) = -90.94943261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3782770E+00 (-0.5116190E-01) number of electron 49.9999982 magnetization augmentation part 2.0667401 magnetization Broyden mixing: rms(total) = 0.16614E+00 rms(broyden)= 0.16613E+00 rms(prec ) = 0.22744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 2.1932 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3091.41152030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.77387862 PAW double counting = 5640.25533744 -5578.78712276 entropy T*S EENTRO = 0.02597612 eigenvalues EBANDS = -597.46765899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56148402 eV energy without entropy = -90.58746014 energy(sigma->0) = -90.57014273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9022167E-01 (-0.1321130E-01) number of electron 49.9999982 magnetization augmentation part 2.0694453 magnetization Broyden mixing: rms(total) = 0.41987E-01 rms(broyden)= 0.41967E-01 rms(prec ) = 0.86465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5283 2.3671 1.0974 1.0974 1.5512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3107.71983702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77430777 PAW double counting = 5950.18874043 -5888.77191633 entropy T*S EENTRO = 0.02355686 eigenvalues EBANDS = -582.01573989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47126235 eV energy without entropy = -90.49481921 energy(sigma->0) = -90.47911464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.8936405E-02 (-0.3641849E-02) number of electron 49.9999982 magnetization augmentation part 2.0607514 magnetization Broyden mixing: rms(total) = 0.29294E-01 rms(broyden)= 0.29283E-01 rms(prec ) = 0.55491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6153 2.3940 2.3940 0.9575 1.1654 1.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3116.38064426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11272137 PAW double counting = 5962.53560942 -5901.13042342 entropy T*S EENTRO = 0.02371619 eigenvalues EBANDS = -573.67293109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46232595 eV energy without entropy = -90.48604213 energy(sigma->0) = -90.47023134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4397746E-02 (-0.1403912E-02) number of electron 49.9999982 magnetization augmentation part 2.0680459 magnetization Broyden mixing: rms(total) = 0.18084E-01 rms(broyden)= 0.18071E-01 rms(prec ) = 0.33648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 2.5784 2.2447 1.0481 1.0481 1.1171 1.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3119.10396470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08590735 PAW double counting = 5887.16279484 -5825.71355672 entropy T*S EENTRO = 0.02533960 eigenvalues EBANDS = -570.97286990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46672369 eV energy without entropy = -90.49206329 energy(sigma->0) = -90.47517022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1039704E-02 (-0.2711659E-03) number of electron 49.9999982 magnetization augmentation part 2.0652146 magnetization Broyden mixing: rms(total) = 0.12027E-01 rms(broyden)= 0.12025E-01 rms(prec ) = 0.24657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5991 2.7290 2.7290 0.9552 1.2254 1.2254 1.1649 1.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3121.14686786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16603913 PAW double counting = 5906.39935347 -5844.95632303 entropy T*S EENTRO = 0.02492616 eigenvalues EBANDS = -569.00451711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46776340 eV energy without entropy = -90.49268955 energy(sigma->0) = -90.47607211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.4817823E-02 (-0.4553572E-03) number of electron 49.9999982 magnetization augmentation part 2.0651884 magnetization Broyden mixing: rms(total) = 0.10209E-01 rms(broyden)= 0.10201E-01 rms(prec ) = 0.16119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6045 3.3023 2.5363 1.8541 1.1041 1.1041 0.9013 1.0168 1.0168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3123.02373231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17076625 PAW double counting = 5891.88463685 -5830.42745246 entropy T*S EENTRO = 0.02398163 eigenvalues EBANDS = -567.15040702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47258122 eV energy without entropy = -90.49656285 energy(sigma->0) = -90.48057510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1581811E-02 (-0.6719533E-04) number of electron 49.9999982 magnetization augmentation part 2.0645724 magnetization Broyden mixing: rms(total) = 0.74056E-02 rms(broyden)= 0.74051E-02 rms(prec ) = 0.11541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6703 4.0671 2.5777 2.1632 1.1350 1.1350 0.9475 0.9475 1.0299 1.0299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3123.95464027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19886826 PAW double counting = 5902.19705046 -5840.74162014 entropy T*S EENTRO = 0.02438889 eigenvalues EBANDS = -566.24783607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47416303 eV energy without entropy = -90.49855192 energy(sigma->0) = -90.48229266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2394469E-02 (-0.1068459E-03) number of electron 49.9999982 magnetization augmentation part 2.0636689 magnetization Broyden mixing: rms(total) = 0.27850E-02 rms(broyden)= 0.27765E-02 rms(prec ) = 0.55685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8124 5.3990 2.7311 2.1596 1.5454 0.9605 0.9605 1.1054 1.1054 1.0786 1.0786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3124.55153778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20755732 PAW double counting = 5903.81182063 -5842.35915629 entropy T*S EENTRO = 0.02502996 eigenvalues EBANDS = -565.65989718 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47655750 eV energy without entropy = -90.50158745 energy(sigma->0) = -90.48490082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.2373004E-02 (-0.3347179E-04) number of electron 49.9999982 magnetization augmentation part 2.0641003 magnetization Broyden mixing: rms(total) = 0.27097E-02 rms(broyden)= 0.27089E-02 rms(prec ) = 0.39949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7960 5.8882 2.7476 2.3370 1.6680 1.0488 1.0488 1.0792 1.0792 0.9044 0.9773 0.9773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3124.64986790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19843287 PAW double counting = 5901.04899141 -5839.59643113 entropy T*S EENTRO = 0.02515911 eigenvalues EBANDS = -565.55484070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47893050 eV energy without entropy = -90.50408961 energy(sigma->0) = -90.48731687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.7012337E-03 (-0.3666315E-05) number of electron 49.9999982 magnetization augmentation part 2.0640863 magnetization Broyden mixing: rms(total) = 0.18728E-02 rms(broyden)= 0.18727E-02 rms(prec ) = 0.27985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9338 6.8407 2.9726 2.2468 2.2468 1.0941 1.0941 1.2893 1.2893 0.9571 0.9571 1.1090 1.1090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3124.71969237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19937247 PAW double counting = 5901.80684272 -5840.35490407 entropy T*S EENTRO = 0.02509249 eigenvalues EBANDS = -565.48596882 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47963174 eV energy without entropy = -90.50472422 energy(sigma->0) = -90.48799590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.8646189E-03 (-0.2133035E-04) number of electron 49.9999982 magnetization augmentation part 2.0641829 magnetization Broyden mixing: rms(total) = 0.15597E-02 rms(broyden)= 0.15578E-02 rms(prec ) = 0.20509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8795 7.0311 3.3394 2.5955 2.1099 1.1082 1.1082 1.1136 1.1136 0.9305 1.0092 1.0092 0.9824 0.9824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3124.65044613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19423518 PAW double counting = 5901.57192067 -5840.11984863 entropy T*S EENTRO = 0.02487683 eigenvalues EBANDS = -565.55086011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48049635 eV energy without entropy = -90.50537318 energy(sigma->0) = -90.48878863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.7862078E-04 (-0.1977295E-05) number of electron 49.9999982 magnetization augmentation part 2.0642053 magnetization Broyden mixing: rms(total) = 0.12168E-02 rms(broyden)= 0.12168E-02 rms(prec ) = 0.15585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8849 7.3191 3.5747 2.6490 2.1135 1.4824 1.0766 1.0766 1.0316 1.0316 1.1103 1.1103 0.9454 0.9336 0.9336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3124.67545188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19523719 PAW double counting = 5901.90419700 -5840.45242747 entropy T*S EENTRO = 0.02497571 eigenvalues EBANDS = -565.52673137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48057498 eV energy without entropy = -90.50555068 energy(sigma->0) = -90.48890021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.7888569E-04 (-0.3163583E-05) number of electron 49.9999982 magnetization augmentation part 2.0641507 magnetization Broyden mixing: rms(total) = 0.49788E-03 rms(broyden)= 0.49635E-03 rms(prec ) = 0.68303E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8942 7.5257 4.0182 2.5736 2.3620 1.6416 1.0981 1.0981 1.0445 1.0445 0.9401 0.9401 1.0490 1.0490 1.0140 1.0140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3124.67141785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19490769 PAW double counting = 5901.90697340 -5840.45513454 entropy T*S EENTRO = 0.02505412 eigenvalues EBANDS = -565.53066252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48065386 eV energy without entropy = -90.50570798 energy(sigma->0) = -90.48900523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.6978278E-04 (-0.6205272E-06) number of electron 49.9999982 magnetization augmentation part 2.0641779 magnetization Broyden mixing: rms(total) = 0.30896E-03 rms(broyden)= 0.30891E-03 rms(prec ) = 0.42183E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9266 7.7935 4.3800 2.6105 2.4606 1.8215 1.0209 1.0209 1.0641 1.0641 1.4528 1.1152 1.1152 1.1213 0.9117 0.9368 0.9368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3124.64227943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19368552 PAW double counting = 5901.69148750 -5840.23941580 entropy T*S EENTRO = 0.02506164 eigenvalues EBANDS = -565.55888891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48072364 eV energy without entropy = -90.50578528 energy(sigma->0) = -90.48907752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.3382963E-04 (-0.6017521E-06) number of electron 49.9999982 magnetization augmentation part 2.0641700 magnetization Broyden mixing: rms(total) = 0.14576E-03 rms(broyden)= 0.14533E-03 rms(prec ) = 0.20846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9597 7.8572 4.7467 2.6851 2.6851 1.9268 1.9268 1.0197 1.0197 1.0631 1.0631 1.0998 1.0998 1.1547 1.1547 0.9423 0.9423 0.9277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3124.64427424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19398803 PAW double counting = 5901.79566347 -5840.34356573 entropy T*S EENTRO = 0.02508999 eigenvalues EBANDS = -565.55728484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48075747 eV energy without entropy = -90.50584746 energy(sigma->0) = -90.48912080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) :-0.1313588E-04 (-0.1909786E-06) number of electron 49.9999982 magnetization augmentation part 2.0641689 magnetization Broyden mixing: rms(total) = 0.12834E-03 rms(broyden)= 0.12829E-03 rms(prec ) = 0.16702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9333 7.9430 5.0150 2.9704 2.6108 1.9673 1.6190 1.0135 1.0135 1.0722 1.0722 1.3162 1.3162 1.1107 1.1107 0.9293 0.9293 0.9206 0.8701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3124.64958345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19427967 PAW double counting = 5901.79387655 -5840.34180588 entropy T*S EENTRO = 0.02508405 eigenvalues EBANDS = -565.55224739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48077061 eV energy without entropy = -90.50585466 energy(sigma->0) = -90.48913196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.1131040E-05 (-0.4496058E-07) number of electron 49.9999982 magnetization augmentation part 2.0641689 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.41447465 -Hartree energ DENC = -3124.64949080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19428195 PAW double counting = 5901.80101652 -5840.34896283 entropy T*S EENTRO = 0.02508331 eigenvalues EBANDS = -565.55232574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48077174 eV energy without entropy = -90.50585505 energy(sigma->0) = -90.48913284 -------------------------------------------------------------------------------------------------------- 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 -79.6851 2 -79.6057 3 -79.6108 4 -79.6005 5 -93.0828 6 -93.0162 7 -93.0785 8 -93.3578 9 -39.7053 10 -39.6355 11 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------------------------------------------------------------------------------------- Total -3.0838939 1.8418076 -3.7653697 -2.7661811 0.2984918 0.8518735 in kB -4.9409450 2.9509024 -6.0327900 -4.4319127 0.4782368 1.3648525 external PRESSURE = -2.6742775 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 ----------------------------------------------------------------------------------------------- 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-------------------------------------------------------------------------------------------------------- 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 1.237 2.975 0.005 4.216 2 1.235 2.997 0.005 4.236 3 1.238 2.972 0.005 4.215 4 1.237 2.968 0.005 4.210 5 0.674 0.962 0.307 1.942 6 0.673 0.970 0.321 1.964 7 0.672 0.955 0.306 1.933 8 0.669 0.929 0.295 1.893 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.154 0.001 0.000 0.154 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.149 0.001 0.000 0.150 17 0.151 0.001 0.000 0.152 18 0.146 0.002 0.000 0.148 -------------------------------------------------- tot 9.15 15.74 1.25 26.14 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.619 User time (sec): 160.235 System time (sec): 1.384 Elapsed time (sec): 161.994 Maximum memory used (kb): 894492. Average memory used (kb): N/A Minor page faults: 154922 Major page faults: 0 Voluntary context switches: 4993