vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:16:47 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 0.464 0.252 0.490- 6 1.64 5 1.64 2 0.529 0.485 0.370- 6 1.64 8 1.65 3 0.319 0.362 0.690- 5 1.64 7 1.65 4 0.268 0.617 0.601- 18 0.96 7 1.66 5 0.329 0.240 0.581- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.586 0.343 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.252 0.508 0.726- 13 1.48 14 1.49 3 1.65 4 1.66 8 0.550 0.648 0.363- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.337 0.111 0.656- 5 1.49 10 0.210 0.242 0.491- 5 1.49 11 0.648 0.266 0.319- 6 1.48 12 0.685 0.372 0.539- 6 1.49 13 0.106 0.492 0.741- 7 1.48 14 0.319 0.557 0.849- 7 1.49 15 0.422 0.712 0.321- 8 1.49 16 0.657 0.682 0.265- 8 1.49 17 0.589 0.701 0.497- 8 1.50 18 0.340 0.680 0.600- 4 0.96 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) 0.463960390 0.252256340 0.489721880 0.529155170 0.485045890 0.370305440 0.319274510 0.362250490 0.689875470 0.267595340 0.616840520 0.601360160 0.328582440 0.239547030 0.581253060 0.586461850 0.343351620 0.430113630 0.252160210 0.508409210 0.725523510 0.549881770 0.648310960 0.362892470 0.336732200 0.111318060 0.656098070 0.210320490 0.242327850 0.490715990 0.648178270 0.266311920 0.319300920 0.684698680 0.372087470 0.538818960 0.105933840 0.491711060 0.741257410 0.319107400 0.557066770 0.849452000 0.421561850 0.712183450 0.321448170 0.657200120 0.681967220 0.265409350 0.589002360 0.701323080 0.497128660 0.340279210 0.680208980 0.600382990 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) 0.46396039 0.25225634 0.48972188 0.52915517 0.48504589 0.37030544 0.31927451 0.36225049 0.68987547 0.26759534 0.61684052 0.60136016 0.32858244 0.23954703 0.58125306 0.58646185 0.34335162 0.43011363 0.25216021 0.50840921 0.72552351 0.54988177 0.64831096 0.36289247 0.33673220 0.11131806 0.65609807 0.21032049 0.24232785 0.49071599 0.64817827 0.26631192 0.31930092 0.68469868 0.37208747 0.53881896 0.10593384 0.49171106 0.74125741 0.31910740 0.55706677 0.84945200 0.42156185 0.71218345 0.32144817 0.65720012 0.68196722 0.26540935 0.58900236 0.70132308 0.49712866 0.34027921 0.68020898 0.60038299 position of ions in cartesian coordinates (Angst): 4.63960390 2.52256340 4.89721880 5.29155170 4.85045890 3.70305440 3.19274510 3.62250490 6.89875470 2.67595340 6.16840520 6.01360160 3.28582440 2.39547030 5.81253060 5.86461850 3.43351620 4.30113630 2.52160210 5.08409210 7.25523510 5.49881770 6.48310960 3.62892470 3.36732200 1.11318060 6.56098070 2.10320490 2.42327850 4.90715990 6.48178270 2.66311920 3.19300920 6.84698680 3.72087470 5.38818960 1.05933840 4.91711060 7.41257410 3.19107400 5.57066770 8.49452000 4.21561850 7.12183450 3.21448170 6.57200120 6.81967220 2.65409350 5.89002360 7.01323080 4.97128660 3.40279210 6.80208980 6.00382990 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1345 Maximum index for augmentation-charges 4067 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3639114E+03 (-0.1433055E+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 = 862.32066567 -Hartree energ DENC = -2656.60505430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84525840 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00957491 eigenvalues EBANDS = -274.38383424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.91142842 eV energy without entropy = 363.90185351 energy(sigma->0) = 363.90823679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3620477E+03 (-0.3500423E+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 = 862.32066567 -Hartree energ DENC = -2656.60505430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84525840 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00895402 eigenvalues EBANDS = -636.43095317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.86368861 eV energy without entropy = 1.85473459 energy(sigma->0) = 1.86070393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9753419E+02 (-0.9719635E+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 = 862.32066567 -Hartree energ DENC = -2656.60505430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84525840 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02071039 eigenvalues EBANDS = -733.97690168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.67050354 eV energy without entropy = -95.69121393 energy(sigma->0) = -95.67740700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4567603E+01 (-0.4556846E+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 = 862.32066567 -Hartree energ DENC = -2656.60505430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84525840 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02612835 eigenvalues EBANDS = -738.54992219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23810607 eV energy without entropy = -100.26423443 energy(sigma->0) = -100.24681553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.9082541E-01 (-0.9079625E-01) number of electron 50.0000176 magnetization augmentation part 2.6733718 magnetization Broyden mixing: rms(total) = 0.22229E+01 rms(broyden)= 0.22219E+01 rms(prec ) = 0.27345E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2656.60505430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84525840 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02572142 eigenvalues EBANDS = -738.64034067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32893149 eV energy without entropy = -100.35465291 energy(sigma->0) = -100.33750529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8650117E+01 (-0.3102178E+01) number of electron 50.0000156 magnetization augmentation part 2.1104890 magnetization Broyden mixing: rms(total) = 0.11719E+01 rms(broyden)= 0.11715E+01 rms(prec ) = 0.13051E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 1.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2759.80554881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62187127 PAW double counting = 3104.72462018 -3043.14244419 entropy T*S EENTRO = 0.02290767 eigenvalues EBANDS = -632.05603711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67881413 eV energy without entropy = -91.70172180 energy(sigma->0) = -91.68645002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8167129E+00 (-0.1847180E+00) number of electron 50.0000153 magnetization augmentation part 2.0220094 magnetization Broyden mixing: rms(total) = 0.48463E+00 rms(broyden)= 0.48457E+00 rms(prec ) = 0.59120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2576 1.1462 1.3690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2786.06446883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71696805 PAW double counting = 4734.45297098 -4672.98134793 entropy T*S EENTRO = 0.02153735 eigenvalues EBANDS = -606.96357767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86210119 eV energy without entropy = -90.88363854 energy(sigma->0) = -90.86928031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3815462E+00 (-0.5568694E-01) number of electron 50.0000153 magnetization augmentation part 2.0459901 magnetization Broyden mixing: rms(total) = 0.16971E+00 rms(broyden)= 0.16969E+00 rms(prec ) = 0.23090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.2021 1.0992 1.0992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2800.83008690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94191098 PAW double counting = 5439.22530045 -5377.75363698 entropy T*S EENTRO = 0.02065907 eigenvalues EBANDS = -593.04051853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48055504 eV energy without entropy = -90.50121411 energy(sigma->0) = -90.48744140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8717233E-01 (-0.1377984E-01) number of electron 50.0000153 magnetization augmentation part 2.0492539 magnetization Broyden mixing: rms(total) = 0.43138E-01 rms(broyden)= 0.43115E-01 rms(prec ) = 0.85681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 2.3876 1.1059 1.1059 1.5185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2816.96657158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98517832 PAW double counting = 5752.37632951 -5690.96174480 entropy T*S EENTRO = 0.02030496 eigenvalues EBANDS = -577.80269598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39338271 eV energy without entropy = -90.41368767 energy(sigma->0) = -90.40015103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5640207E-02 (-0.4968410E-02) number of electron 50.0000152 magnetization augmentation part 2.0381921 magnetization Broyden mixing: rms(total) = 0.33021E-01 rms(broyden)= 0.33007E-01 rms(prec ) = 0.55024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 2.2565 2.2565 0.9179 1.1205 1.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2825.88412384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36266919 PAW double counting = 5790.26900232 -5728.86935700 entropy T*S EENTRO = 0.01997957 eigenvalues EBANDS = -569.24172960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38774251 eV energy without entropy = -90.40772208 energy(sigma->0) = -90.39440236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3472626E-02 (-0.7527179E-03) number of electron 50.0000152 magnetization augmentation part 2.0408413 magnetization Broyden mixing: rms(total) = 0.13246E-01 rms(broyden)= 0.13244E-01 rms(prec ) = 0.32360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5457 2.6688 1.9580 1.0507 1.1424 1.2270 1.2270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2826.49983938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29448899 PAW double counting = 5735.70619735 -5674.27252941 entropy T*S EENTRO = 0.01994984 eigenvalues EBANDS = -568.59529937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39121513 eV energy without entropy = -90.41116497 energy(sigma->0) = -90.39786508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3207651E-02 (-0.7554189E-03) number of electron 50.0000152 magnetization augmentation part 2.0451890 magnetization Broyden mixing: rms(total) = 0.13781E-01 rms(broyden)= 0.13770E-01 rms(prec ) = 0.24205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 2.6262 2.6262 0.9626 1.1349 1.1349 1.0581 1.0581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2828.99053522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36868683 PAW double counting = 5735.30233970 -5673.85549987 entropy T*S EENTRO = 0.01972976 eigenvalues EBANDS = -566.19496086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39442278 eV energy without entropy = -90.41415255 energy(sigma->0) = -90.40099937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.2507665E-02 (-0.1996361E-03) number of electron 50.0000152 magnetization augmentation part 2.0433678 magnetization Broyden mixing: rms(total) = 0.82023E-02 rms(broyden)= 0.82003E-02 rms(prec ) = 0.15422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6411 3.3126 2.5524 2.0345 0.9281 1.0857 1.0857 1.0650 1.0650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2829.92855688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35954714 PAW double counting = 5717.11309640 -5655.66427679 entropy T*S EENTRO = 0.01970946 eigenvalues EBANDS = -565.25226665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39693045 eV energy without entropy = -90.41663991 energy(sigma->0) = -90.40350027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3174484E-02 (-0.1408134E-03) number of electron 50.0000152 magnetization augmentation part 2.0419919 magnetization Broyden mixing: rms(total) = 0.68509E-02 rms(broyden)= 0.68482E-02 rms(prec ) = 0.10248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6953 4.2851 2.4252 2.4252 1.1439 1.1439 1.0534 0.8868 0.9472 0.9472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2831.45878204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39996584 PAW double counting = 5727.78020717 -5666.33179236 entropy T*S EENTRO = 0.01959429 eigenvalues EBANDS = -563.76511468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40010493 eV energy without entropy = -90.41969922 energy(sigma->0) = -90.40663636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1932743E-02 (-0.3514107E-04) number of electron 50.0000152 magnetization augmentation part 2.0410556 magnetization Broyden mixing: rms(total) = 0.52356E-02 rms(broyden)= 0.52347E-02 rms(prec ) = 0.75525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7780 5.1410 2.6827 2.3613 1.4555 1.0547 1.0547 1.0737 1.0737 0.9413 0.9413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2831.98136615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41398604 PAW double counting = 5731.65682844 -5670.21079282 entropy T*S EENTRO = 0.01954888 eigenvalues EBANDS = -563.25605893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40203767 eV energy without entropy = -90.42158656 energy(sigma->0) = -90.40855397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1533634E-02 (-0.1040913E-03) number of electron 50.0000152 magnetization augmentation part 2.0433950 magnetization Broyden mixing: rms(total) = 0.40192E-02 rms(broyden)= 0.40138E-02 rms(prec ) = 0.55025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8380 5.8573 2.8097 2.6045 1.7653 1.0144 1.0144 1.1330 1.1330 1.0679 0.9458 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2831.85061791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39440697 PAW double counting = 5724.39549814 -5662.94421307 entropy T*S EENTRO = 0.01955417 eigenvalues EBANDS = -563.37401646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40357131 eV energy without entropy = -90.42312548 energy(sigma->0) = -90.41008937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.7276964E-03 (-0.1582318E-04) number of electron 50.0000152 magnetization augmentation part 2.0431333 magnetization Broyden mixing: rms(total) = 0.26303E-02 rms(broyden)= 0.26301E-02 rms(prec ) = 0.33069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8458 6.2735 2.9615 2.2844 2.2844 1.0351 1.0351 1.1630 1.1630 1.0273 1.0273 0.9647 0.9298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2831.94298924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39620371 PAW double counting = 5727.23321837 -5665.78323618 entropy T*S EENTRO = 0.01956330 eigenvalues EBANDS = -563.28287582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40429900 eV energy without entropy = -90.42386230 energy(sigma->0) = -90.41082010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3139434E-03 (-0.8948244E-05) number of electron 50.0000152 magnetization augmentation part 2.0429433 magnetization Broyden mixing: rms(total) = 0.99046E-03 rms(broyden)= 0.98930E-03 rms(prec ) = 0.13609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9339 6.9774 3.4764 2.4382 2.3676 1.5390 1.0490 1.0490 1.1838 1.1838 1.0458 1.0458 0.8924 0.8924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2831.88658250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39233723 PAW double counting = 5727.81462309 -5666.36417900 entropy T*S EENTRO = 0.01954232 eigenvalues EBANDS = -563.33617097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40461295 eV energy without entropy = -90.42415527 energy(sigma->0) = -90.41112706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1573366E-03 (-0.3962003E-05) number of electron 50.0000152 magnetization augmentation part 2.0424711 magnetization Broyden mixing: rms(total) = 0.69538E-03 rms(broyden)= 0.69436E-03 rms(prec ) = 0.90693E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9306 7.2995 3.9868 2.6318 2.1817 1.5790 1.0566 1.0566 1.1711 1.1711 1.1185 1.1185 0.9689 0.8624 0.8261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2831.93517548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39544443 PAW double counting = 5730.06730369 -5668.61768326 entropy T*S EENTRO = 0.01953163 eigenvalues EBANDS = -563.29000816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40477028 eV energy without entropy = -90.42430191 energy(sigma->0) = -90.41128083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3197745E-04 (-0.3872686E-06) number of electron 50.0000152 magnetization augmentation part 2.0425067 magnetization Broyden mixing: rms(total) = 0.55541E-03 rms(broyden)= 0.55535E-03 rms(prec ) = 0.70687E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9601 7.5528 4.0727 2.4783 2.2484 2.2484 1.0610 1.0610 1.2114 1.2114 1.3033 1.1694 1.1694 0.9148 0.8493 0.8493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2831.92348321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39480980 PAW double counting = 5729.55761877 -5668.10789991 entropy T*S EENTRO = 0.01954422 eigenvalues EBANDS = -563.30120879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40480226 eV energy without entropy = -90.42434648 energy(sigma->0) = -90.41131700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.5337487E-04 (-0.9929667E-06) number of electron 50.0000152 magnetization augmentation part 2.0425575 magnetization Broyden mixing: rms(total) = 0.31864E-03 rms(broyden)= 0.31848E-03 rms(prec ) = 0.40903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9686 7.7176 4.5060 2.7699 2.7699 2.1585 1.5675 1.0567 1.0567 1.0538 1.0538 1.0976 1.0976 0.9230 0.9230 0.8772 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2831.90821693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39441101 PAW double counting = 5728.37737437 -5666.92761798 entropy T*S EENTRO = 0.01955354 eigenvalues EBANDS = -563.31617650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40485564 eV energy without entropy = -90.42440917 energy(sigma->0) = -90.41137348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6085747E-05 (-0.3937705E-06) number of electron 50.0000152 magnetization augmentation part 2.0425575 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 862.32066567 -Hartree energ DENC = -2831.90224914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39408254 PAW double counting = 5728.30909443 -5666.85920773 entropy T*S EENTRO = 0.01954435 eigenvalues EBANDS = -563.32194303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40486172 eV energy without entropy = -90.42440607 energy(sigma->0) = -90.41137651 -------------------------------------------------------------------------------------------------------- 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 -79.6903 2 -79.6944 3 -79.6368 4 -79.6420 5 -93.0984 6 -93.1099 7 -92.9761 8 -92.8258 9 -39.6688 10 -39.6181 11 -39.6314 12 -39.6350 13 -39.5599 14 -39.6593 15 -39.7733 16 -39.7787 17 -39.8347 18 -44.0539 E-fermi : -5.7916 XC(G=0): -2.6647 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2136 2.00000 2 -24.0164 2.00000 3 -23.6751 2.00000 4 -23.3447 2.00000 5 -14.0870 2.00000 6 -13.3799 2.00000 7 -12.6443 2.00000 8 -11.6128 2.00000 9 -10.5619 2.00000 10 -9.7589 2.00000 11 -9.4514 2.00000 12 -9.3053 2.00000 13 -8.9988 2.00000 14 -8.6111 2.00000 15 -8.4669 2.00000 16 -8.1864 2.00000 17 -7.9180 2.00000 18 -7.6446 2.00000 19 -7.1318 2.00000 20 -6.8407 2.00000 21 -6.7023 2.00000 22 -6.5337 2.00000 23 -6.4677 2.00002 24 -6.1482 2.03016 25 -5.9466 1.96682 26 -0.0508 0.00000 27 0.0827 0.00000 28 0.5374 0.00000 29 0.6061 0.00000 30 0.7089 0.00000 31 1.1358 0.00000 32 1.3947 0.00000 33 1.5179 0.00000 34 1.5546 0.00000 35 1.7207 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2141 2.00000 2 -24.0170 2.00000 3 -23.6755 2.00000 4 -23.3452 2.00000 5 -14.0872 2.00000 6 -13.3802 2.00000 7 -12.6448 2.00000 8 -11.6131 2.00000 9 -10.5615 2.00000 10 -9.7587 2.00000 11 -9.4540 2.00000 12 -9.3056 2.00000 13 -8.9986 2.00000 14 -8.6117 2.00000 15 -8.4668 2.00000 16 -8.1859 2.00000 17 -7.9188 2.00000 18 -7.6452 2.00000 19 -7.1345 2.00000 20 -6.8419 2.00000 21 -6.7032 2.00000 22 -6.5337 2.00000 23 -6.4709 2.00002 24 -6.1419 2.03269 25 -5.9528 1.98315 26 0.0119 0.00000 27 0.1355 0.00000 28 0.5410 0.00000 29 0.6494 0.00000 30 0.7592 0.00000 31 0.8864 0.00000 32 1.2746 0.00000 33 1.4322 0.00000 34 1.6566 0.00000 35 1.7161 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 ----------------------------------------------------------------------------------------------- -.430E+02 0.170E+03 0.513E+02 0.454E+02 -.185E+03 -.576E+02 -.241E+01 0.156E+02 0.637E+01 0.363E-04 -.125E-03 0.469E-03 -.169E+02 -.403E+02 0.128E+03 0.150E+01 0.357E+02 -.139E+03 0.154E+02 0.463E+01 0.105E+02 0.941E-03 0.472E-03 0.248E-03 0.172E+02 0.639E+02 -.158E+03 -.614E+01 -.680E+02 0.172E+03 -.111E+02 0.411E+01 -.146E+02 0.114E-03 -.594E-03 0.308E-03 0.105E+03 -.142E+03 0.512E+02 -.134E+03 0.136E+03 -.749E+02 0.286E+02 0.520E+01 0.237E+02 -.782E-03 0.621E-03 -.198E-03 0.101E+03 0.142E+03 -.377E+01 -.103E+03 -.145E+03 0.336E+01 0.269E+01 0.232E+01 0.399E+00 -.855E-03 -.157E-03 0.963E-03 -.159E+03 0.601E+02 0.310E+02 0.163E+03 -.608E+02 -.310E+02 -.387E+01 0.743E+00 0.888E-01 0.116E-02 -.268E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4048617230 eV energy without entropy= -90.4244060719 energy(sigma->0) = -90.41137651 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.979 0.005 4.219 2 1.234 2.974 0.005 4.213 3 1.236 2.973 0.005 4.214 4 1.244 2.950 0.010 4.204 5 0.671 0.958 0.309 1.937 6 0.670 0.958 0.309 1.938 7 0.674 0.961 0.299 1.934 8 0.687 0.980 0.204 1.871 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 159.693 User time (sec): 158.849 System time (sec): 0.844 Elapsed time (sec): 159.866 Maximum memory used (kb): 890316. Average memory used (kb): N/A Minor page faults: 123480 Major page faults: 0 Voluntary context switches: 2986