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 01:16:54 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.214 0.495- 5 1.64 6 1.64 2 0.561 0.452 0.401- 6 1.64 8 1.64 3 0.328 0.354 0.676- 7 1.64 5 1.65 4 0.369 0.583 0.540- 7 1.64 8 1.65 5 0.335 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.297 0.515 0.670- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.339 0.102 0.680- 5 1.48 10 0.218 0.210 0.494- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.306 0.556- 6 1.49 13 0.150 0.538 0.657- 7 1.49 14 0.351 0.575 0.795- 7 1.49 15 0.323 0.881 0.415- 18 0.75 16 0.477 0.679 0.330- 8 1.48 17 0.612 0.664 0.535- 8 1.49 18 0.305 0.852 0.482- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471897800 0.214047160 0.494637800 0.561449880 0.452185520 0.401002420 0.327680630 0.353743190 0.676178180 0.369173570 0.583435080 0.539610600 0.335473580 0.216064080 0.585814280 0.603210380 0.299498530 0.444822960 0.296840390 0.515197790 0.670053020 0.507236960 0.599030420 0.450905350 0.339307510 0.101510910 0.680017250 0.218198340 0.210116120 0.494333030 0.659047400 0.232232810 0.325019510 0.702003710 0.306383440 0.556282120 0.150323360 0.538165280 0.656716140 0.351447660 0.575282720 0.794841860 0.323045730 0.880878490 0.414710530 0.476556480 0.678700590 0.329731700 0.611743390 0.663754890 0.534855520 0.305449400 0.852290960 0.481525690 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) 0.47189780 0.21404716 0.49463780 0.56144988 0.45218552 0.40100242 0.32768063 0.35374319 0.67617818 0.36917357 0.58343508 0.53961060 0.33547358 0.21606408 0.58581428 0.60321038 0.29949853 0.44482296 0.29684039 0.51519779 0.67005302 0.50723696 0.59903042 0.45090535 0.33930751 0.10151091 0.68001725 0.21819834 0.21011612 0.49433303 0.65904740 0.23223281 0.32501951 0.70200371 0.30638344 0.55628212 0.15032336 0.53816528 0.65671614 0.35144766 0.57528272 0.79484186 0.32304573 0.88087849 0.41471053 0.47655648 0.67870059 0.32973170 0.61174339 0.66375489 0.53485552 0.30544940 0.85229096 0.48152569 position of ions in cartesian coordinates (Angst): 4.71897800 2.14047160 4.94637800 5.61449880 4.52185520 4.01002420 3.27680630 3.53743190 6.76178180 3.69173570 5.83435080 5.39610600 3.35473580 2.16064080 5.85814280 6.03210380 2.99498530 4.44822960 2.96840390 5.15197790 6.70053020 5.07236960 5.99030420 4.50905350 3.39307510 1.01510910 6.80017250 2.18198340 2.10116120 4.94333030 6.59047400 2.32232810 3.25019510 7.02003710 3.06383440 5.56282120 1.50323360 5.38165280 6.56716140 3.51447660 5.75282720 7.94841860 3.23045730 8.80878490 4.14710530 4.76556480 6.78700590 3.29731700 6.11743390 6.63754890 5.34855520 3.05449400 8.52290960 4.81525690 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3746732E+03 (-0.1428187E+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 = 1077.10113344 -Hartree energ DENC = -2868.36056978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08881532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01846694 eigenvalues EBANDS = -266.89950078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.67316313 eV energy without entropy = 374.65469619 energy(sigma->0) = 374.66700748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721874E+03 (-0.3598518E+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 = 1077.10113344 -Hartree energ DENC = -2868.36056978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08881532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00420497 eigenvalues EBANDS = -639.07267008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.48573185 eV energy without entropy = 2.48152688 energy(sigma->0) = 2.48433019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9929992E+02 (-0.9896349E+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 = 1077.10113344 -Hartree energ DENC = -2868.36056978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08881532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01451644 eigenvalues EBANDS = -738.38290287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.81418946 eV energy without entropy = -96.82870590 energy(sigma->0) = -96.81902828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4433882E+01 (-0.4424757E+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 = 1077.10113344 -Hartree energ DENC = -2868.36056978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08881532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01865514 eigenvalues EBANDS = -742.82092360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24807150 eV energy without entropy = -101.26672664 energy(sigma->0) = -101.25428988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8689202E-01 (-0.8685385E-01) number of electron 50.0000018 magnetization augmentation part 2.6993761 magnetization Broyden mixing: rms(total) = 0.22700E+01 rms(broyden)= 0.22691E+01 rms(prec ) = 0.27733E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -2868.36056978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08881532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01832342 eigenvalues EBANDS = -742.90748390 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33496352 eV energy without entropy = -101.35328694 energy(sigma->0) = -101.34107133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8661726E+01 (-0.3087893E+01) number of electron 50.0000014 magnetization augmentation part 2.1309787 magnetization Broyden mixing: rms(total) = 0.11909E+01 rms(broyden)= 0.11906E+01 rms(prec ) = 0.13234E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 1.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -2970.32115898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92245995 PAW double counting = 3156.46712431 -3094.85802389 entropy T*S EENTRO = 0.01728470 eigenvalues EBANDS = -637.63720790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67323719 eV energy without entropy = -92.69052188 energy(sigma->0) = -92.67899875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8705400E+00 (-0.1713452E+00) number of electron 50.0000014 magnetization augmentation part 2.0450519 magnetization Broyden mixing: rms(total) = 0.47975E+00 rms(broyden)= 0.47968E+00 rms(prec ) = 0.58381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.1123 1.4415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -2996.74472154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10376051 PAW double counting = 4874.09512954 -4812.61154203 entropy T*S EENTRO = 0.01538242 eigenvalues EBANDS = -612.39699076 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80269723 eV energy without entropy = -91.81807965 energy(sigma->0) = -91.80782471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3774626E+00 (-0.5452403E-01) number of electron 50.0000014 magnetization augmentation part 2.0639163 magnetization Broyden mixing: rms(total) = 0.16277E+00 rms(broyden)= 0.16276E+00 rms(prec ) = 0.22207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1942 1.1115 1.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3012.44643827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40945049 PAW double counting = 5644.92411121 -5583.45229445 entropy T*S EENTRO = 0.01420990 eigenvalues EBANDS = -597.61055818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42523467 eV energy without entropy = -91.43944456 energy(sigma->0) = -91.42997130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8209722E-01 (-0.1308360E-01) number of electron 50.0000014 magnetization augmentation part 2.0661230 magnetization Broyden mixing: rms(total) = 0.42459E-01 rms(broyden)= 0.42437E-01 rms(prec ) = 0.85869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5847 2.4445 1.0965 1.0965 1.7012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3028.22725417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41172274 PAW double counting = 5946.25315489 -5884.83406279 entropy T*S EENTRO = 0.01418159 eigenvalues EBANDS = -582.69716433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34313745 eV energy without entropy = -91.35731904 energy(sigma->0) = -91.34786464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8825412E-02 (-0.4587622E-02) number of electron 50.0000014 magnetization augmentation part 2.0554723 magnetization Broyden mixing: rms(total) = 0.30321E-01 rms(broyden)= 0.30309E-01 rms(prec ) = 0.53332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6457 2.4774 2.4774 0.9508 1.1615 1.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3038.26121848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80355271 PAW double counting = 5958.46522213 -5897.06119513 entropy T*S EENTRO = 0.01451001 eigenvalues EBANDS = -573.03146790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33431204 eV energy without entropy = -91.34882204 energy(sigma->0) = -91.33914870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4412163E-02 (-0.1273315E-02) number of electron 50.0000014 magnetization augmentation part 2.0626948 magnetization Broyden mixing: rms(total) = 0.13976E-01 rms(broyden)= 0.13968E-01 rms(prec ) = 0.29818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6600 2.8077 1.9392 1.9392 0.9517 1.1610 1.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3039.40742806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70685860 PAW double counting = 5877.75699172 -5816.30560958 entropy T*S EENTRO = 0.01444382 eigenvalues EBANDS = -571.84026533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33872420 eV energy without entropy = -91.35316802 energy(sigma->0) = -91.34353880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3008427E-02 (-0.2973396E-03) number of electron 50.0000014 magnetization augmentation part 2.0632721 magnetization Broyden mixing: rms(total) = 0.11577E-01 rms(broyden)= 0.11576E-01 rms(prec ) = 0.19730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7794 3.6082 2.5614 1.9932 0.9946 1.0024 1.1480 1.1480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3042.45265173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80520397 PAW double counting = 5893.67321861 -5832.21847280 entropy T*S EENTRO = 0.01440327 eigenvalues EBANDS = -568.89971857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34173263 eV energy without entropy = -91.35613590 energy(sigma->0) = -91.34653372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3797049E-02 (-0.1571929E-03) number of electron 50.0000014 magnetization augmentation part 2.0606172 magnetization Broyden mixing: rms(total) = 0.43164E-02 rms(broyden)= 0.43128E-02 rms(prec ) = 0.87937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8675 4.4745 2.5571 2.1692 1.4337 0.9563 1.0291 1.1599 1.1599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3044.09124725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82250418 PAW double counting = 5895.87151304 -5834.41834285 entropy T*S EENTRO = 0.01444707 eigenvalues EBANDS = -567.28068850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34552967 eV energy without entropy = -91.35997674 energy(sigma->0) = -91.35034536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3277156E-02 (-0.5571012E-04) number of electron 50.0000014 magnetization augmentation part 2.0601857 magnetization Broyden mixing: rms(total) = 0.35207E-02 rms(broyden)= 0.35188E-02 rms(prec ) = 0.56394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9237 5.4872 2.6695 2.3404 1.5260 0.9235 1.0985 1.0985 1.0848 1.0848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3044.71828923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83022244 PAW double counting = 5902.25537844 -5840.80316023 entropy T*S EENTRO = 0.01447563 eigenvalues EBANDS = -566.66371851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34880683 eV energy without entropy = -91.36328246 energy(sigma->0) = -91.35363204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1619549E-02 (-0.1506262E-04) number of electron 50.0000014 magnetization augmentation part 2.0597489 magnetization Broyden mixing: rms(total) = 0.34610E-02 rms(broyden)= 0.34606E-02 rms(prec ) = 0.47918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0024 6.2824 2.8168 2.4094 1.9672 1.2050 1.2050 0.9563 0.9563 1.1129 1.1129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3044.92685713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83428125 PAW double counting = 5902.96832375 -5841.51777447 entropy T*S EENTRO = 0.01445755 eigenvalues EBANDS = -566.45914196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35042638 eV energy without entropy = -91.36488393 energy(sigma->0) = -91.35524556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1285851E-02 (-0.3378349E-04) number of electron 50.0000014 magnetization augmentation part 2.0610280 magnetization Broyden mixing: rms(total) = 0.19674E-02 rms(broyden)= 0.19651E-02 rms(prec ) = 0.26874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0144 6.9008 3.2299 2.5254 1.9979 1.1540 1.1540 1.1923 0.9578 0.9578 1.0444 1.0444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3044.74905473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81875781 PAW double counting = 5895.27008423 -5833.81646782 entropy T*S EENTRO = 0.01443187 eigenvalues EBANDS = -566.62574823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35171223 eV energy without entropy = -91.36614410 energy(sigma->0) = -91.35652285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2874763E-03 (-0.5454431E-05) number of electron 50.0000014 magnetization augmentation part 2.0609942 magnetization Broyden mixing: rms(total) = 0.12628E-02 rms(broyden)= 0.12625E-02 rms(prec ) = 0.16521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0027 7.0507 3.4158 2.5961 2.2289 1.5630 1.1159 1.1159 1.1077 1.1077 0.9044 0.9131 0.9131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3044.76346696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81951117 PAW double counting = 5896.82606804 -5835.37307056 entropy T*S EENTRO = 0.01445043 eigenvalues EBANDS = -566.61177646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35199971 eV energy without entropy = -91.36645014 energy(sigma->0) = -91.35681652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.2545126E-03 (-0.4364516E-05) number of electron 50.0000014 magnetization augmentation part 2.0609170 magnetization Broyden mixing: rms(total) = 0.11127E-02 rms(broyden)= 0.11123E-02 rms(prec ) = 0.13797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0322 7.3330 4.1365 2.6275 2.4094 1.8373 1.1569 1.1569 1.0746 1.0746 0.9105 0.9105 0.8956 0.8956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3044.72793653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81798460 PAW double counting = 5896.65814816 -5835.20499344 entropy T*S EENTRO = 0.01445463 eigenvalues EBANDS = -566.64619627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35225422 eV energy without entropy = -91.36670885 energy(sigma->0) = -91.35707243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6483989E-04 (-0.8457417E-06) number of electron 50.0000014 magnetization augmentation part 2.0607348 magnetization Broyden mixing: rms(total) = 0.53493E-03 rms(broyden)= 0.53478E-03 rms(prec ) = 0.69588E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0152 7.5631 4.2538 2.7099 2.3564 1.8931 1.0389 1.0389 1.1634 1.1634 1.1033 1.1033 0.9416 0.9419 0.9419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3044.73973624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81909152 PAW double counting = 5897.61298052 -5836.16025775 entropy T*S EENTRO = 0.01445164 eigenvalues EBANDS = -566.63513339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35231906 eV energy without entropy = -91.36677070 energy(sigma->0) = -91.35713627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.3325053E-04 (-0.1225387E-05) number of electron 50.0000014 magnetization augmentation part 2.0606541 magnetization Broyden mixing: rms(total) = 0.28299E-03 rms(broyden)= 0.28224E-03 rms(prec ) = 0.38305E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0107 7.7621 4.5564 2.6532 2.6532 1.7337 1.7040 0.9974 0.9974 1.1119 1.1119 1.0777 1.0777 0.9214 0.9214 0.8805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3044.74677960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81957930 PAW double counting = 5897.69581603 -5836.24318978 entropy T*S EENTRO = 0.01444542 eigenvalues EBANDS = -566.62850831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35235231 eV energy without entropy = -91.36679773 energy(sigma->0) = -91.35716745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.1891071E-04 (-0.3138969E-06) number of electron 50.0000014 magnetization augmentation part 2.0606576 magnetization Broyden mixing: rms(total) = 0.29173E-03 rms(broyden)= 0.29169E-03 rms(prec ) = 0.36882E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0171 7.9106 4.7514 2.7845 2.6629 1.9546 1.9546 1.0220 1.0220 1.1698 1.1698 1.0780 1.0780 0.9321 0.9321 0.9254 0.9254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3044.74086248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81926637 PAW double counting = 5897.84938921 -5836.39678398 entropy T*S EENTRO = 0.01444642 eigenvalues EBANDS = -566.63411139 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35237122 eV energy without entropy = -91.36681764 energy(sigma->0) = -91.35718669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.6227488E-05 (-0.1085725E-06) number of electron 50.0000014 magnetization augmentation part 2.0606576 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.10113344 -Hartree energ DENC = -3044.74214409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81935700 PAW double counting = 5897.95268784 -5836.50009712 entropy T*S EENTRO = 0.01444783 eigenvalues EBANDS = -566.63291355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35237745 eV energy without entropy = -91.36682527 energy(sigma->0) = -91.35719339 -------------------------------------------------------------------------------------------------------- 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 -79.6937 2 -79.7146 3 -79.7163 4 -79.7395 5 -93.1405 6 -93.1336 7 -93.1507 8 -93.1536 9 -39.6986 10 -39.6683 11 -39.6915 12 -39.6377 13 -39.6842 14 -39.6750 15 -40.4205 16 -39.7059 17 -39.6711 18 -40.4294 E-fermi : -5.7259 XC(G=0): -2.5955 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3226 2.00000 2 -23.7999 2.00000 3 -23.7916 2.00000 4 -23.2462 2.00000 5 -14.2797 2.00000 6 -13.0662 2.00000 7 -13.0233 2.00000 8 -11.0511 2.00000 9 -10.2976 2.00000 10 -9.6757 2.00000 11 -9.4246 2.00000 12 -9.1986 2.00000 13 -9.1514 2.00000 14 -8.9940 2.00000 15 -8.7947 2.00000 16 -8.4843 2.00000 17 -8.1252 2.00000 18 -7.6989 2.00000 19 -7.6166 2.00000 20 -7.1534 2.00000 21 -6.9639 2.00000 22 -6.8420 2.00000 23 -6.2358 2.00185 24 -6.1763 2.00653 25 -5.8885 1.98653 26 0.1908 0.00000 27 0.4056 0.00000 28 0.4987 0.00000 29 0.5957 0.00000 30 0.7574 0.00000 31 1.3009 0.00000 32 1.4148 0.00000 33 1.5135 0.00000 34 1.5286 0.00000 35 1.7740 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3231 2.00000 2 -23.8003 2.00000 3 -23.7921 2.00000 4 -23.2468 2.00000 5 -14.2799 2.00000 6 -13.0667 2.00000 7 -13.0235 2.00000 8 -11.0517 2.00000 9 -10.2960 2.00000 10 -9.6777 2.00000 11 -9.4244 2.00000 12 -9.1996 2.00000 13 -9.1524 2.00000 14 -8.9945 2.00000 15 -8.7947 2.00000 16 -8.4848 2.00000 17 -8.1257 2.00000 18 -7.6996 2.00000 19 -7.6176 2.00000 20 -7.1547 2.00000 21 -6.9649 2.00000 22 -6.8430 2.00000 23 -6.2331 2.00197 24 -6.1757 2.00661 25 -5.8960 2.00367 26 0.3225 0.00000 27 0.3428 0.00000 28 0.5963 0.00000 29 0.6747 0.00000 30 0.7263 0.00000 31 0.9392 0.00000 32 1.4317 0.00000 33 1.4710 0.00000 34 1.6763 0.00000 35 1.7273 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3523774479 eV energy without entropy= -91.3668252750 energy(sigma->0) = -91.35719339 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.975 0.005 4.216 2 1.236 2.974 0.005 4.215 3 1.237 2.970 0.005 4.212 4 1.236 2.974 0.005 4.215 5 0.673 0.956 0.305 1.934 6 0.672 0.957 0.306 1.935 7 0.673 0.957 0.307 1.937 8 0.673 0.955 0.304 1.932 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 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): 157.904 User time (sec): 156.652 System time (sec): 1.252 Elapsed time (sec): 158.149 Maximum memory used (kb): 886692. Average memory used (kb): N/A Minor page faults: 163927 Major page faults: 0 Voluntary context switches: 3796