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 23:58:37 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 0.213 0.495- 5 1.64 6 1.65 2 0.560 0.452 0.402- 6 1.64 8 1.64 3 0.329 0.355 0.675- 7 1.64 5 1.65 4 0.368 0.585 0.539- 7 1.64 8 1.65 5 0.336 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 1.65 7 0.297 0.516 0.669- 13 1.49 14 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 0.340 0.102 0.681- 5 1.48 10 0.218 0.209 0.496- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.306 0.557- 6 1.49 13 0.150 0.538 0.656- 7 1.49 14 0.351 0.576 0.794- 7 1.49 15 0.323 0.878 0.414- 18 0.75 16 0.476 0.679 0.330- 8 1.48 17 0.611 0.664 0.536- 8 1.49 18 0.307 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) 0.472226330 0.213157390 0.494926050 0.559714470 0.451522760 0.401950600 0.328670250 0.355140930 0.675090830 0.368059780 0.584862980 0.538535170 0.336196250 0.216260130 0.586392670 0.603162350 0.299310300 0.444926600 0.296849740 0.516091710 0.669125080 0.507020040 0.599344530 0.450770040 0.339923370 0.102324950 0.681271790 0.218470090 0.209151990 0.495779940 0.658960600 0.232326720 0.324866500 0.701735420 0.306054050 0.556581860 0.150341690 0.538122200 0.655657250 0.351305100 0.576381590 0.793937770 0.323490570 0.878168240 0.413720730 0.475751270 0.678509420 0.329744140 0.611090730 0.663639810 0.535934040 0.307118140 0.852148220 0.481846920 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) 0.47222633 0.21315739 0.49492605 0.55971447 0.45152276 0.40195060 0.32867025 0.35514093 0.67509083 0.36805978 0.58486298 0.53853517 0.33619625 0.21626013 0.58639267 0.60316235 0.29931030 0.44492660 0.29684974 0.51609171 0.66912508 0.50702004 0.59934453 0.45077004 0.33992337 0.10232495 0.68127179 0.21847009 0.20915199 0.49577994 0.65896060 0.23232672 0.32486650 0.70173542 0.30605405 0.55658186 0.15034169 0.53812220 0.65565725 0.35130510 0.57638159 0.79393777 0.32349057 0.87816824 0.41372073 0.47575127 0.67850942 0.32974414 0.61109073 0.66363981 0.53593404 0.30711814 0.85214822 0.48184692 position of ions in cartesian coordinates (Angst): 4.72226330 2.13157390 4.94926050 5.59714470 4.51522760 4.01950600 3.28670250 3.55140930 6.75090830 3.68059780 5.84862980 5.38535170 3.36196250 2.16260130 5.86392670 6.03162350 2.99310300 4.44926600 2.96849740 5.16091710 6.69125080 5.07020040 5.99344530 4.50770040 3.39923370 1.02324950 6.81271790 2.18470090 2.09151990 4.95779940 6.58960600 2.32326720 3.24866500 7.01735420 3.06054050 5.56581860 1.50341690 5.38122200 6.55657250 3.51305100 5.76381590 7.93937770 3.23490570 8.78168240 4.13720730 4.75751270 6.78509420 3.29744140 6.11090730 6.63639810 5.35934040 3.07118140 8.52148220 4.81846920 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1346 Maximum index for augmentation-charges 4064 (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) : 0.3749364E+03 (-0.1428279E+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 = 1081.41221383 -Hartree energ DENC = -2872.40475447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10637276 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01757740 eigenvalues EBANDS = -266.91983656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.93639095 eV energy without entropy = 374.91881355 energy(sigma->0) = 374.93053182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3723605E+03 (-0.3599910E+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 = 1081.41221383 -Hartree energ DENC = -2872.40475447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10637276 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00544709 eigenvalues EBANDS = -639.26822998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.57586722 eV energy without entropy = 2.57042013 energy(sigma->0) = 2.57405152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9934740E+02 (-0.9900951E+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 = 1081.41221383 -Hartree energ DENC = -2872.40475447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10637276 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01452984 eigenvalues EBANDS = -738.62470984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.77152989 eV energy without entropy = -96.78605973 energy(sigma->0) = -96.77637317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4484167E+01 (-0.4474919E+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 = 1081.41221383 -Hartree energ DENC = -2872.40475447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10637276 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01883298 eigenvalues EBANDS = -743.11317992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25569683 eV energy without entropy = -101.27452981 energy(sigma->0) = -101.26197449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8849724E-01 (-0.8845988E-01) number of electron 49.9999977 magnetization augmentation part 2.6998898 magnetization Broyden mixing: rms(total) = 0.22724E+01 rms(broyden)= 0.22715E+01 rms(prec ) = 0.27757E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -2872.40475447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10637276 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01849771 eigenvalues EBANDS = -743.20134189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34419407 eV energy without entropy = -101.36269178 energy(sigma->0) = -101.35035997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8672432E+01 (-0.3086934E+01) number of electron 49.9999980 magnetization augmentation part 2.1319923 magnetization Broyden mixing: rms(total) = 0.11915E+01 rms(broyden)= 0.11911E+01 rms(prec ) = 0.13241E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 1.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -2974.48694231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94077542 PAW double counting = 3159.68452698 -3098.07750895 entropy T*S EENTRO = 0.01750305 eigenvalues EBANDS = -637.79748179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67176257 eV energy without entropy = -92.68926562 energy(sigma->0) = -92.67759692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8716113E+00 (-0.1727343E+00) number of electron 49.9999980 magnetization augmentation part 2.0454825 magnetization Broyden mixing: rms(total) = 0.47990E+00 rms(broyden)= 0.47984E+00 rms(prec ) = 0.58401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 1.1139 1.4409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3001.10216672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12962665 PAW double counting = 4883.07725089 -4821.59810672 entropy T*S EENTRO = 0.01565080 eigenvalues EBANDS = -612.36977122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80015129 eV energy without entropy = -91.81580209 energy(sigma->0) = -91.80536822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3779993E+00 (-0.5438681E-01) number of electron 49.9999980 magnetization augmentation part 2.0645571 magnetization Broyden mixing: rms(total) = 0.16293E+00 rms(broyden)= 0.16291E+00 rms(prec ) = 0.22242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.1954 1.1119 1.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3016.79864843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.43204423 PAW double counting = 5654.75112288 -5593.28368023 entropy T*S EENTRO = 0.01445059 eigenvalues EBANDS = -597.58480605 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42215198 eV energy without entropy = -91.43660256 energy(sigma->0) = -91.42696884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8272388E-01 (-0.1314403E-01) number of electron 49.9999980 magnetization augmentation part 2.0667500 magnetization Broyden mixing: rms(total) = 0.42419E-01 rms(broyden)= 0.42397E-01 rms(prec ) = 0.86060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5883 2.4489 1.0972 1.0972 1.7100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3032.62940607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43590439 PAW double counting = 5958.03084068 -5896.61625735 entropy T*S EENTRO = 0.01444276 eigenvalues EBANDS = -582.62231753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33942809 eV energy without entropy = -91.35387086 energy(sigma->0) = -91.34424235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8919948E-02 (-0.4643530E-02) number of electron 49.9999980 magnetization augmentation part 2.0560043 magnetization Broyden mixing: rms(total) = 0.30503E-01 rms(broyden)= 0.30491E-01 rms(prec ) = 0.53507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6530 2.4906 2.4906 0.9541 1.1649 1.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3042.75588434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83000596 PAW double counting = 5970.47658042 -5909.07687621 entropy T*S EENTRO = 0.01481250 eigenvalues EBANDS = -572.86651150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33050814 eV energy without entropy = -91.34532064 energy(sigma->0) = -91.33544564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4610498E-02 (-0.1371970E-02) number of electron 49.9999980 magnetization augmentation part 2.0636625 magnetization Broyden mixing: rms(total) = 0.14930E-01 rms(broyden)= 0.14922E-01 rms(prec ) = 0.30305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6590 2.7995 1.9450 1.9450 0.9495 1.1576 1.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3043.85953608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72673140 PAW double counting = 5886.80595435 -5825.35730797 entropy T*S EENTRO = 0.01473434 eigenvalues EBANDS = -571.71305970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33511864 eV energy without entropy = -91.34985298 energy(sigma->0) = -91.34003009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2883642E-02 (-0.2985730E-03) number of electron 49.9999980 magnetization augmentation part 2.0640192 magnetization Broyden mixing: rms(total) = 0.11728E-01 rms(broyden)= 0.11727E-01 rms(prec ) = 0.19906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7821 3.6259 2.5397 2.0304 0.9898 0.9898 1.1497 1.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3046.88992085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82756312 PAW double counting = 5905.35145343 -5843.90063445 entropy T*S EENTRO = 0.01468697 eigenvalues EBANDS = -568.78851552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33800228 eV energy without entropy = -91.35268925 energy(sigma->0) = -91.34289794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.3797160E-02 (-0.1819137E-03) number of electron 49.9999980 magnetization augmentation part 2.0609888 magnetization Broyden mixing: rms(total) = 0.43863E-02 rms(broyden)= 0.43817E-02 rms(prec ) = 0.88493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8622 4.3837 2.5345 2.2095 1.4600 0.9611 1.0369 1.1559 1.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3048.61766507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85016821 PAW double counting = 5908.88274746 -5847.43426428 entropy T*S EENTRO = 0.01473622 eigenvalues EBANDS = -567.08488700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34179944 eV energy without entropy = -91.35653566 energy(sigma->0) = -91.34671152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3442155E-02 (-0.5821821E-04) number of electron 49.9999980 magnetization augmentation part 2.0610308 magnetization Broyden mixing: rms(total) = 0.31610E-02 rms(broyden)= 0.31593E-02 rms(prec ) = 0.52962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9370 5.5590 2.6630 2.3792 1.5868 0.9211 1.0837 1.0837 1.0782 1.0782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3049.15984336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85252159 PAW double counting = 5913.57838350 -5852.12983265 entropy T*S EENTRO = 0.01476741 eigenvalues EBANDS = -566.54860312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34524160 eV energy without entropy = -91.36000901 energy(sigma->0) = -91.35016407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1487884E-02 (-0.1538115E-04) number of electron 49.9999980 magnetization augmentation part 2.0604476 magnetization Broyden mixing: rms(total) = 0.34693E-02 rms(broyden)= 0.34688E-02 rms(prec ) = 0.47924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9564 6.0203 2.7161 2.2153 1.9385 1.2421 1.2421 0.9541 0.9541 1.1408 1.1408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3049.39142110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85826529 PAW double counting = 5915.20855124 -5853.76215534 entropy T*S EENTRO = 0.01474891 eigenvalues EBANDS = -566.32208351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34672948 eV energy without entropy = -91.36147839 energy(sigma->0) = -91.35164579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1265571E-02 (-0.3368798E-04) number of electron 49.9999980 magnetization augmentation part 2.0616178 magnetization Broyden mixing: rms(total) = 0.19822E-02 rms(broyden)= 0.19798E-02 rms(prec ) = 0.27701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0011 6.8639 3.1866 2.5108 1.9936 1.1292 0.9692 0.9692 1.1487 1.1487 1.0462 1.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3049.20457751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84253938 PAW double counting = 5906.93549755 -5845.48601843 entropy T*S EENTRO = 0.01471011 eigenvalues EBANDS = -566.49751118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34799505 eV energy without entropy = -91.36270516 energy(sigma->0) = -91.35289842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2933006E-03 (-0.4438753E-05) number of electron 49.9999980 magnetization augmentation part 2.0615702 magnetization Broyden mixing: rms(total) = 0.13324E-02 rms(broyden)= 0.13322E-02 rms(prec ) = 0.17555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9471 6.9941 3.2562 2.5201 2.1182 1.0882 1.0882 1.3357 1.1420 1.1420 0.9307 0.9307 0.8189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3049.22919800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84358843 PAW double counting = 5908.73722960 -5847.28847251 entropy T*S EENTRO = 0.01472926 eigenvalues EBANDS = -566.47353016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34828835 eV energy without entropy = -91.36301761 energy(sigma->0) = -91.35319811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2172876E-03 (-0.4731424E-05) number of electron 49.9999980 magnetization augmentation part 2.0616138 magnetization Broyden mixing: rms(total) = 0.12342E-02 rms(broyden)= 0.12336E-02 rms(prec ) = 0.15562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0024 7.2857 3.9713 2.5166 2.4145 1.8064 1.1221 1.1221 1.0494 1.0494 0.9108 0.9108 0.9357 0.9357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3049.19115065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84168658 PAW double counting = 5908.41436448 -5846.96529928 entropy T*S EENTRO = 0.01473853 eigenvalues EBANDS = -566.51021033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34850564 eV energy without entropy = -91.36324418 energy(sigma->0) = -91.35341849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1269304E-03 (-0.1344609E-05) number of electron 49.9999980 magnetization augmentation part 2.0614192 magnetization Broyden mixing: rms(total) = 0.51176E-03 rms(broyden)= 0.51162E-03 rms(prec ) = 0.66163E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0049 7.5941 4.2932 2.7037 2.4085 1.9130 0.9828 0.9828 1.1554 1.1554 1.0559 1.0559 0.9371 0.9155 0.9155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3049.19809619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84266314 PAW double counting = 5909.25067563 -5847.80205349 entropy T*S EENTRO = 0.01473454 eigenvalues EBANDS = -566.50392123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34863257 eV energy without entropy = -91.36336711 energy(sigma->0) = -91.35354408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4155823E-04 (-0.1169690E-05) number of electron 49.9999980 magnetization augmentation part 2.0612633 magnetization Broyden mixing: rms(total) = 0.20570E-03 rms(broyden)= 0.20497E-03 rms(prec ) = 0.29450E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0588 7.8123 4.7083 2.7077 2.7077 1.9382 1.9382 0.9642 0.9642 1.1477 1.1477 1.0738 1.0738 0.9072 0.9072 0.8841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3049.21014734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84360991 PAW double counting = 5909.75924998 -5848.31084498 entropy T*S EENTRO = 0.01473079 eigenvalues EBANDS = -566.49263751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34867413 eV energy without entropy = -91.36340492 energy(sigma->0) = -91.35358439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.2687604E-04 (-0.3730055E-06) number of electron 49.9999980 magnetization augmentation part 2.0612699 magnetization Broyden mixing: rms(total) = 0.17790E-03 rms(broyden)= 0.17786E-03 rms(prec ) = 0.22311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0503 7.9407 4.9725 2.9627 2.7112 2.2178 1.8435 0.9780 0.9780 1.1687 1.1687 1.0741 1.0741 0.9428 0.9428 0.9149 0.9149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3049.20276768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84319195 PAW double counting = 5909.78868128 -5848.34023964 entropy T*S EENTRO = 0.01473073 eigenvalues EBANDS = -566.49966268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34870101 eV energy without entropy = -91.36343173 energy(sigma->0) = -91.35361125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3457662E-05 (-0.7886398E-07) number of electron 49.9999980 magnetization augmentation part 2.0612699 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.41221383 -Hartree energ DENC = -3049.20468472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84332155 PAW double counting = 5909.79942537 -5848.35098038 entropy T*S EENTRO = 0.01473216 eigenvalues EBANDS = -566.49788348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34870446 eV energy without entropy = -91.36343663 energy(sigma->0) = -91.35361519 -------------------------------------------------------------------------------------------------------- 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 -79.6827 2 -79.7297 3 -79.7123 4 -79.7114 5 -93.1305 6 -93.1383 7 -93.1213 8 -93.1633 9 -39.6927 10 -39.6587 11 -39.7013 12 -39.6439 13 -39.6640 14 -39.6581 15 -40.4112 16 -39.7343 17 -39.6932 18 -40.4205 E-fermi : -5.7275 XC(G=0): -2.5946 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3227 2.00000 2 -23.7986 2.00000 3 -23.7870 2.00000 4 -23.2402 2.00000 5 -14.2783 2.00000 6 -13.0508 2.00000 7 -13.0303 2.00000 8 -11.0432 2.00000 9 -10.3018 2.00000 10 -9.6803 2.00000 11 -9.4198 2.00000 12 -9.2066 2.00000 13 -9.1420 2.00000 14 -8.9891 2.00000 15 -8.7879 2.00000 16 -8.4894 2.00000 17 -8.1286 2.00000 18 -7.6905 2.00000 19 -7.6001 2.00000 20 -7.1485 2.00000 21 -6.9681 2.00000 22 -6.8299 2.00000 23 -6.2425 2.00165 24 -6.1687 2.00778 25 -5.8896 1.98527 26 0.1902 0.00000 27 0.4093 0.00000 28 0.5014 0.00000 29 0.6023 0.00000 30 0.7648 0.00000 31 1.3068 0.00000 32 1.4148 0.00000 33 1.4930 0.00000 34 1.5362 0.00000 35 1.7662 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3232 2.00000 2 -23.7991 2.00000 3 -23.7875 2.00000 4 -23.2407 2.00000 5 -14.2785 2.00000 6 -13.0511 2.00000 7 -13.0308 2.00000 8 -11.0438 2.00000 9 -10.3002 2.00000 10 -9.6823 2.00000 11 -9.4196 2.00000 12 -9.2078 2.00000 13 -9.1429 2.00000 14 -8.9895 2.00000 15 -8.7878 2.00000 16 -8.4900 2.00000 17 -8.1291 2.00000 18 -7.6912 2.00000 19 -7.6012 2.00000 20 -7.1498 2.00000 21 -6.9690 2.00000 22 -6.8310 2.00000 23 -6.2398 2.00175 24 -6.1679 2.00790 25 -5.8972 2.00273 26 0.3240 0.00000 27 0.3453 0.00000 28 0.6003 0.00000 29 0.6751 0.00000 30 0.7327 0.00000 31 0.9403 0.00000 32 1.4399 0.00000 33 1.4566 0.00000 34 1.6739 0.00000 35 1.7333 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 ----------------------------------------------------------------------------------------------- -.362E+02 0.189E+03 0.585E+02 0.375E+02 -.206E+03 -.669E+02 -.120E+01 0.172E+02 0.832E+01 0.511E-04 0.882E-04 0.174E-03 -.118E+03 -.410E+02 0.167E+03 0.119E+03 0.420E+02 -.186E+03 -.160E+01 -.884E+00 0.183E+02 0.198E-03 0.153E-03 -.448E-03 0.719E+02 0.543E+02 -.190E+03 -.671E+02 -.592E+02 0.209E+03 -.480E+01 0.470E+01 -.184E+02 -.560E-04 -.125E-03 0.616E-03 0.956E+02 -.157E+03 0.218E+02 -.109E+03 0.168E+03 -.309E+02 0.131E+02 -.106E+02 0.891E+01 0.553E-04 0.176E-03 0.583E-05 0.114E+03 0.140E+03 -.267E+02 -.116E+03 -.143E+03 0.266E+02 0.244E+01 0.241E+01 0.182E+00 -.201E-03 0.291E-03 0.429E-03 -.169E+03 0.776E+02 0.412E+02 0.172E+03 -.785E+02 -.411E+02 -.336E+01 0.859E+00 -.106E+00 0.687E-04 0.464E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3487044642 eV energy without entropy= -91.3634366276 energy(sigma->0) = -91.35361519 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.976 0.005 4.216 3 1.237 2.972 0.005 4.213 4 1.236 2.974 0.005 4.215 5 0.673 0.957 0.305 1.935 6 0.672 0.957 0.307 1.936 7 0.673 0.960 0.309 1.942 8 0.673 0.955 0.303 1.931 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 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 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.24 26.15 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.204 User time (sec): 157.425 System time (sec): 0.780 Elapsed time (sec): 158.368 Maximum memory used (kb): 891052. Average memory used (kb): N/A Minor page faults: 173256 Major page faults: 0 Voluntary context switches: 2707