vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 23:13:43 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.212 0.494- 5 1.64 6 1.65 2 0.560 0.452 0.402- 6 1.64 8 1.65 3 0.329 0.355 0.675- 7 1.64 5 1.65 4 0.368 0.586 0.539- 8 1.64 7 1.65 5 0.336 0.216 0.586- 9 1.49 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 1.65 7 0.296 0.516 0.669- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.506 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.65 9 0.341 0.103 0.682- 5 1.49 10 0.218 0.209 0.496- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.307 0.556- 6 1.49 13 0.150 0.538 0.656- 7 1.49 14 0.351 0.577 0.794- 7 1.49 15 0.323 0.878 0.414- 18 0.74 16 0.477 0.677 0.329- 8 1.48 17 0.610 0.664 0.536- 8 1.49 18 0.308 0.853 0.482- 15 0.74 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472232330 0.211913430 0.494323640 0.560151870 0.451504200 0.402183210 0.329381660 0.355387610 0.674627840 0.368015660 0.585758680 0.538526710 0.336241000 0.216151060 0.586368010 0.603095110 0.298951450 0.444988820 0.296360650 0.516310780 0.669438260 0.506386800 0.599023480 0.451250950 0.340564920 0.102775670 0.682266130 0.217807060 0.208852220 0.496021980 0.658558150 0.231749570 0.324947510 0.702184640 0.307431010 0.556137620 0.149895460 0.538293280 0.655742640 0.350913310 0.576853010 0.793846290 0.323470740 0.877599550 0.413649610 0.477004510 0.677495210 0.328982400 0.610301330 0.663943340 0.536202020 0.307520940 0.852524390 0.481554350 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) 0.47223233 0.21191343 0.49432364 0.56015187 0.45150420 0.40218321 0.32938166 0.35538761 0.67462784 0.36801566 0.58575868 0.53852671 0.33624100 0.21615106 0.58636801 0.60309511 0.29895145 0.44498882 0.29636065 0.51631078 0.66943826 0.50638680 0.59902348 0.45125095 0.34056492 0.10277567 0.68226613 0.21780706 0.20885222 0.49602198 0.65855815 0.23174957 0.32494751 0.70218464 0.30743101 0.55613762 0.14989546 0.53829328 0.65574264 0.35091331 0.57685301 0.79384629 0.32347074 0.87759955 0.41364961 0.47700451 0.67749521 0.32898240 0.61030133 0.66394334 0.53620202 0.30752094 0.85252439 0.48155435 position of ions in cartesian coordinates (Angst): 4.72232330 2.11913430 4.94323640 5.60151870 4.51504200 4.02183210 3.29381660 3.55387610 6.74627840 3.68015660 5.85758680 5.38526710 3.36241000 2.16151060 5.86368010 6.03095110 2.98951450 4.44988820 2.96360650 5.16310780 6.69438260 5.06386800 5.99023480 4.51250950 3.40564920 1.02775670 6.82266130 2.17807060 2.08852220 4.96021980 6.58558150 2.31749570 3.24947510 7.02184640 3.07431010 5.56137620 1.49895460 5.38293280 6.55742640 3.50913310 5.76853010 7.93846290 3.23470740 8.77599550 4.13649610 4.77004510 6.77495210 3.28982400 6.10301330 6.63943340 5.36202020 3.07520940 8.52524390 4.81554350 -------------------------------------------------------------------------------------------------------- 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 1347 Maximum index for augmentation-charges 4068 (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) : 0.3746572E+03 (-0.1428152E+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 = 1077.91377499 -Hartree energ DENC = -2869.29537308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08593536 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01640576 eigenvalues EBANDS = -266.78836141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.65719961 eV energy without entropy = 374.64079385 energy(sigma->0) = 374.65173102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721445E+03 (-0.3597830E+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 = 1077.91377499 -Hartree energ DENC = -2869.29537308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08593536 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00530256 eigenvalues EBANDS = -638.92179929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.51265854 eV energy without entropy = 2.50735598 energy(sigma->0) = 2.51089102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9938264E+02 (-0.9904721E+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 = 1077.91377499 -Hartree energ DENC = -2869.29537308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08593536 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01440403 eigenvalues EBANDS = -738.31353803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.86997874 eV energy without entropy = -96.88438276 energy(sigma->0) = -96.87478008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4376634E+01 (-0.4367705E+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 = 1077.91377499 -Hartree energ DENC = -2869.29537308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08593536 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01834752 eigenvalues EBANDS = -742.69411550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24661272 eV energy without entropy = -101.26496024 energy(sigma->0) = -101.25272856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8602873E-01 (-0.8599113E-01) number of electron 49.9999995 magnetization augmentation part 2.6988908 magnetization Broyden mixing: rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01 rms(prec ) = 0.27728E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -2869.29537308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08593536 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01801990 eigenvalues EBANDS = -742.77981662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33264145 eV energy without entropy = -101.35066135 energy(sigma->0) = -101.33864808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8661836E+01 (-0.3089082E+01) number of electron 49.9999995 magnetization augmentation part 2.1298716 magnetization Broyden mixing: rms(total) = 0.11899E+01 rms(broyden)= 0.11896E+01 rms(prec ) = 0.13227E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1893 1.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -2971.23311392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91892793 PAW double counting = 3153.80745729 -3092.19576675 entropy T*S EENTRO = 0.01662992 eigenvalues EBANDS = -637.53386568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67080502 eV energy without entropy = -92.68743494 energy(sigma->0) = -92.67634833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8718485E+00 (-0.1719334E+00) number of electron 49.9999994 magnetization augmentation part 2.0442775 magnetization Broyden mixing: rms(total) = 0.47950E+00 rms(broyden)= 0.47943E+00 rms(prec ) = 0.58376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 1.1123 1.4417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -2997.62561831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09808296 PAW double counting = 4865.79827010 -4804.30971055 entropy T*S EENTRO = 0.01486417 eigenvalues EBANDS = -612.32377105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79895650 eV energy without entropy = -91.81382066 energy(sigma->0) = -91.80391122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3784900E+00 (-0.5444846E-01) number of electron 49.9999995 magnetization augmentation part 2.0629568 magnetization Broyden mixing: rms(total) = 0.16270E+00 rms(broyden)= 0.16268E+00 rms(prec ) = 0.22214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.1958 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3013.34703668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40501427 PAW double counting = 5634.01685506 -5572.54011053 entropy T*S EENTRO = 0.01380378 eigenvalues EBANDS = -597.51791855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42046646 eV energy without entropy = -91.43427024 energy(sigma->0) = -91.42506772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8239590E-01 (-0.1318487E-01) number of electron 49.9999995 magnetization augmentation part 2.0654170 magnetization Broyden mixing: rms(total) = 0.42459E-01 rms(broyden)= 0.42437E-01 rms(prec ) = 0.86063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5919 2.4513 1.0978 1.0978 1.7207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3029.13880137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40712406 PAW double counting = 5934.47394064 -5873.04926185 entropy T*S EENTRO = 0.01377030 eigenvalues EBANDS = -582.59376851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33807056 eV energy without entropy = -91.35184086 energy(sigma->0) = -91.34266066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8873371E-02 (-0.4753617E-02) number of electron 49.9999995 magnetization augmentation part 2.0543968 magnetization Broyden mixing: rms(total) = 0.30864E-01 rms(broyden)= 0.30851E-01 rms(prec ) = 0.53748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6562 2.4966 2.4966 0.9538 1.1669 1.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3039.32666429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80423236 PAW double counting = 5946.65324328 -5885.24424741 entropy T*S EENTRO = 0.01406238 eigenvalues EBANDS = -572.77874968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32919719 eV energy without entropy = -91.34325956 energy(sigma->0) = -91.33388465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4610754E-02 (-0.1466325E-02) number of electron 49.9999995 magnetization augmentation part 2.0624366 magnetization Broyden mixing: rms(total) = 0.15418E-01 rms(broyden)= 0.15410E-01 rms(prec ) = 0.30571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6728 2.8236 1.9758 1.9758 0.9474 1.1571 1.1571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3040.33839224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69528172 PAW double counting = 5861.79745261 -5800.33877214 entropy T*S EENTRO = 0.01400079 eigenvalues EBANDS = -571.71230488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33380794 eV energy without entropy = -91.34780873 energy(sigma->0) = -91.33847487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2827020E-02 (-0.3126728E-03) number of electron 49.9999995 magnetization augmentation part 2.0627453 magnetization Broyden mixing: rms(total) = 0.12075E-01 rms(broyden)= 0.12075E-01 rms(prec ) = 0.20057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7984 3.6903 2.5519 2.0445 0.9632 1.0286 1.1551 1.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3043.42776445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79987382 PAW double counting = 5881.60537649 -5820.14480646 entropy T*S EENTRO = 0.01396888 eigenvalues EBANDS = -568.73220943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33663496 eV energy without entropy = -91.35060385 energy(sigma->0) = -91.34129126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.3941555E-02 (-0.2177268E-03) number of electron 49.9999995 magnetization augmentation part 2.0592056 magnetization Broyden mixing: rms(total) = 0.46339E-02 rms(broyden)= 0.46282E-02 rms(prec ) = 0.88363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8918 4.6049 2.5735 2.1711 1.5292 1.1497 1.1497 0.9780 0.9780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3045.18959254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82422650 PAW double counting = 5886.33389748 -5824.87663689 entropy T*S EENTRO = 0.01402113 eigenvalues EBANDS = -566.99541839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34057652 eV energy without entropy = -91.35459764 energy(sigma->0) = -91.34525022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3284026E-02 (-0.5181879E-04) number of electron 49.9999995 magnetization augmentation part 2.0595496 magnetization Broyden mixing: rms(total) = 0.30360E-02 rms(broyden)= 0.30347E-02 rms(prec ) = 0.51039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9624 5.6538 2.6977 2.4115 1.6410 0.9192 1.0767 1.0767 1.0925 1.0925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3045.65294689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82356246 PAW double counting = 5889.93181210 -5828.47384924 entropy T*S EENTRO = 0.01405038 eigenvalues EBANDS = -566.53541554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34386054 eV energy without entropy = -91.35791092 energy(sigma->0) = -91.34854400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1703244E-02 (-0.1575109E-04) number of electron 49.9999995 magnetization augmentation part 2.0590618 magnetization Broyden mixing: rms(total) = 0.31751E-02 rms(broyden)= 0.31747E-02 rms(prec ) = 0.43881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9984 6.2506 2.7655 2.1553 2.1553 1.1962 1.1962 0.9525 0.9525 1.1801 1.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3045.89472559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82953716 PAW double counting = 5891.41950016 -5829.96367241 entropy T*S EENTRO = 0.01403786 eigenvalues EBANDS = -566.29916715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34556379 eV energy without entropy = -91.35960164 energy(sigma->0) = -91.35024307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1137414E-02 (-0.2966406E-04) number of electron 49.9999995 magnetization augmentation part 2.0602655 magnetization Broyden mixing: rms(total) = 0.18829E-02 rms(broyden)= 0.18809E-02 rms(prec ) = 0.25729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0080 6.8779 3.2043 2.5162 2.0093 1.1535 1.1535 1.1850 0.9498 0.9498 1.0445 1.0445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3045.67437207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81281009 PAW double counting = 5882.88909017 -5821.42985586 entropy T*S EENTRO = 0.01401176 eigenvalues EBANDS = -566.50731148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34670120 eV energy without entropy = -91.36071296 energy(sigma->0) = -91.35137179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2248497E-03 (-0.3337003E-05) number of electron 49.9999995 magnetization augmentation part 2.0601896 magnetization Broyden mixing: rms(total) = 0.13110E-02 rms(broyden)= 0.13109E-02 rms(prec ) = 0.17107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0029 7.0663 3.3950 2.5919 2.0475 1.5325 1.2260 1.2260 1.1450 1.1450 0.9356 0.9356 0.7884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3045.71242919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81486456 PAW double counting = 5884.86766419 -5823.40926819 entropy T*S EENTRO = 0.01402949 eigenvalues EBANDS = -566.47071310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34692605 eV energy without entropy = -91.36095554 energy(sigma->0) = -91.35160255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2477769E-03 (-0.5397868E-05) number of electron 49.9999995 magnetization augmentation part 2.0599657 magnetization Broyden mixing: rms(total) = 0.99761E-03 rms(broyden)= 0.99691E-03 rms(prec ) = 0.12819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0369 7.3700 4.1396 2.5318 2.4829 1.8297 1.1348 1.1348 1.0588 1.0588 0.9233 0.9233 0.9457 0.9457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3045.69960369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81482853 PAW double counting = 5885.53036905 -5824.07217712 entropy T*S EENTRO = 0.01404080 eigenvalues EBANDS = -566.48355759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34717383 eV energy without entropy = -91.36121463 energy(sigma->0) = -91.35185409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7336123E-04 (-0.7948881E-06) number of electron 49.9999995 magnetization augmentation part 2.0599425 magnetization Broyden mixing: rms(total) = 0.48992E-03 rms(broyden)= 0.48986E-03 rms(prec ) = 0.62250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0230 7.6181 4.2997 2.6718 2.3839 1.9391 1.0760 1.0760 1.1584 1.1584 1.0900 1.0900 0.9341 0.9131 0.9131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3045.67926707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81394691 PAW double counting = 5885.23515336 -5823.77694515 entropy T*S EENTRO = 0.01403062 eigenvalues EBANDS = -566.50309205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34724719 eV energy without entropy = -91.36127781 energy(sigma->0) = -91.35192406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3461756E-04 (-0.1525231E-05) number of electron 49.9999995 magnetization augmentation part 2.0598254 magnetization Broyden mixing: rms(total) = 0.40254E-03 rms(broyden)= 0.40202E-03 rms(prec ) = 0.52190E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0466 7.7612 4.6483 2.6801 2.6801 1.8643 1.8643 0.9868 0.9868 1.1536 1.1536 1.1041 1.1041 0.9204 0.9204 0.8706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3045.69544438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81505960 PAW double counting = 5885.84905765 -5824.39111473 entropy T*S EENTRO = 0.01402466 eigenvalues EBANDS = -566.48779079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34728181 eV energy without entropy = -91.36130647 energy(sigma->0) = -91.35195669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.2121999E-04 (-0.3168048E-06) number of electron 49.9999995 magnetization augmentation part 2.0598416 magnetization Broyden mixing: rms(total) = 0.29499E-03 rms(broyden)= 0.29497E-03 rms(prec ) = 0.37201E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0410 7.9513 4.8895 2.9619 2.5807 2.1216 1.9595 1.0188 1.0188 1.1576 1.1576 1.0802 1.0802 0.9366 0.9366 0.9025 0.9025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3045.68968386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81465941 PAW double counting = 5886.01544906 -5824.55748619 entropy T*S EENTRO = 0.01402806 eigenvalues EBANDS = -566.49319570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34730303 eV energy without entropy = -91.36133109 energy(sigma->0) = -91.35197905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3626467E-05 (-0.1823436E-06) number of electron 49.9999995 magnetization augmentation part 2.0598416 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.91377499 -Hartree energ DENC = -3045.69247096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81486964 PAW double counting = 5886.16622629 -5824.70830248 entropy T*S EENTRO = 0.01403130 eigenvalues EBANDS = -566.49058664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34730665 eV energy without entropy = -91.36133795 energy(sigma->0) = -91.35198375 -------------------------------------------------------------------------------------------------------- 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 -79.6838 2 -79.7005 3 -79.7395 4 -79.7276 5 -93.1556 6 -93.1332 7 -93.1725 8 -93.1248 9 -39.6880 10 -39.6636 11 -39.6942 12 -39.6411 13 -39.7209 14 -39.7097 15 -40.4440 16 -39.6730 17 -39.6412 18 -40.4537 E-fermi : -5.7206 XC(G=0): -2.5948 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3177 2.00000 2 -23.7926 2.00000 3 -23.7876 2.00000 4 -23.2427 2.00000 5 -14.2696 2.00000 6 -13.0403 2.00000 7 -13.0371 2.00000 8 -11.0440 2.00000 9 -10.2951 2.00000 10 -9.6779 2.00000 11 -9.4275 2.00000 12 -9.1985 2.00000 13 -9.1585 2.00000 14 -8.9774 2.00000 15 -8.7971 2.00000 16 -8.4826 2.00000 17 -8.1192 2.00000 18 -7.7070 2.00000 19 -7.5984 2.00000 20 -7.1527 2.00000 21 -6.9641 2.00000 22 -6.8418 2.00000 23 -6.2381 2.00155 24 -6.1795 2.00552 25 -5.8839 1.98816 26 0.1856 0.00000 27 0.4041 0.00000 28 0.4931 0.00000 29 0.6092 0.00000 30 0.7618 0.00000 31 1.2979 0.00000 32 1.4149 0.00000 33 1.5044 0.00000 34 1.5397 0.00000 35 1.7769 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3181 2.00000 2 -23.7930 2.00000 3 -23.7881 2.00000 4 -23.2432 2.00000 5 -14.2698 2.00000 6 -13.0405 2.00000 7 -13.0377 2.00000 8 -11.0445 2.00000 9 -10.2935 2.00000 10 -9.6799 2.00000 11 -9.4272 2.00000 12 -9.1996 2.00000 13 -9.1595 2.00000 14 -8.9779 2.00000 15 -8.7971 2.00000 16 -8.4832 2.00000 17 -8.1198 2.00000 18 -7.7077 2.00000 19 -7.5995 2.00000 20 -7.1540 2.00000 21 -6.9652 2.00000 22 -6.8429 2.00000 23 -6.2342 2.00170 24 -6.1802 2.00544 25 -5.8912 2.00465 26 0.3161 0.00000 27 0.3437 0.00000 28 0.6123 0.00000 29 0.6690 0.00000 30 0.7246 0.00000 31 0.9315 0.00000 32 1.4355 0.00000 33 1.4714 0.00000 34 1.6748 0.00000 35 1.7264 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.356E+02 0.189E+03 0.591E+02 0.369E+02 -.207E+03 -.677E+02 -.118E+01 0.177E+02 0.861E+01 0.651E-04 0.195E-03 0.150E-03 -.118E+03 -.409E+02 0.166E+03 0.120E+03 0.422E+02 -.185E+03 -.208E+01 -.117E+01 0.184E+02 0.192E-03 0.167E-03 -.267E-03 0.706E+02 0.537E+02 -.189E+03 -.654E+02 -.585E+02 0.207E+03 -.521E+01 0.467E+01 -.182E+02 -.534E-04 0.560E-04 0.426E-03 0.967E+02 -.157E+03 0.207E+02 -.110E+03 0.168E+03 -.292E+02 0.133E+02 -.109E+02 0.851E+01 0.185E-03 -.134E-04 0.659E-04 0.114E+03 0.140E+03 -.267E+02 -.116E+03 -.142E+03 0.267E+02 0.242E+01 0.239E+01 0.303E-01 0.118E-03 0.331E-03 0.217E-03 -.168E+03 0.774E+02 0.406E+02 0.171E+03 -.783E+02 -.406E+02 -.345E+01 0.803E+00 -.684E-02 -.172E-03 0.116E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3473066522 eV energy without entropy= -91.3613379515 energy(sigma->0) = -91.35198375 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.972 0.005 4.213 2 1.236 2.974 0.005 4.215 3 1.237 2.971 0.005 4.212 4 1.236 2.974 0.005 4.215 5 0.672 0.954 0.303 1.929 6 0.672 0.956 0.305 1.933 7 0.673 0.956 0.305 1.934 8 0.673 0.957 0.306 1.936 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 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): 159.003 User time (sec): 158.139 System time (sec): 0.864 Elapsed time (sec): 159.158 Maximum memory used (kb): 887172. Average memory used (kb): N/A Minor page faults: 143538 Major page faults: 0 Voluntary context switches: 3244