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 2024.09.26 22:14:51 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 = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 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 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 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 = 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 = 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 N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 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 0.286 0.462 0.520- 4 1.74 5 1.76 6 1.76 2 0.748 0.491 0.550- 8 1.74 9 1.75 7 1.75 3 0.596 0.448 0.417- 28 1.02 29 1.02 7 1.71 4 0.355 0.577 0.541- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.171 0.473 0.496- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.331 0.327 0.525- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.709 0.473 0.414- 21 1.49 20 1.50 3 1.71 2 1.75 8 0.851 0.552 0.577- 23 1.49 22 1.50 24 1.50 2 1.74 9 0.683 0.440 0.661- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.428 0.597 0.438- 19 0.97 4 1.67 11 0.296 0.676 0.554- 4 1.49 12 0.414 0.558 0.638- 4 1.49 13 0.147 0.593 0.493- 5 1.49 14 0.120 0.415 0.586- 5 1.49 15 0.147 0.420 0.388- 5 1.49 16 0.393 0.306 0.430- 6 1.49 17 0.255 0.247 0.518- 6 1.49 18 0.381 0.309 0.632- 6 1.49 19 0.405 0.618 0.365- 10 0.97 20 0.733 0.576 0.351- 7 1.50 21 0.750 0.374 0.359- 7 1.49 22 0.896 0.575 0.468- 8 1.50 23 0.910 0.476 0.644- 8 1.49 24 0.842 0.659 0.640- 8 1.50 25 0.600 0.506 0.679- 9 1.49 26 0.740 0.451 0.763- 9 1.50 27 0.659 0.320 0.646- 9 1.49 28 0.571 0.376 0.385- 3 1.02 29 0.548 0.507 0.427- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.286022300 0.462034390 0.520390120 0.748013580 0.490617140 0.550247600 0.596120820 0.447996340 0.417164200 0.354640580 0.576891890 0.540941270 0.170897030 0.472689450 0.496112520 0.331191470 0.326965330 0.525302630 0.708527970 0.473110790 0.413998510 0.851110050 0.551886480 0.577388960 0.683491530 0.440075280 0.660656690 0.427635940 0.596925780 0.437823580 0.296283970 0.676479290 0.554067890 0.414036440 0.557790010 0.638210380 0.146740230 0.593229080 0.493337060 0.119783410 0.415445810 0.586180430 0.146635560 0.419897670 0.387515430 0.393336820 0.306220220 0.430219870 0.255297300 0.246857360 0.517532070 0.380778870 0.309140090 0.631609060 0.404683200 0.618252500 0.365255530 0.733436640 0.575972580 0.350955640 0.749723650 0.373705530 0.359366180 0.895875600 0.574631720 0.468388980 0.909518240 0.476333400 0.644337100 0.842364870 0.659251690 0.639736720 0.600166520 0.505553990 0.679062910 0.739994650 0.450895460 0.762994020 0.659234350 0.320267280 0.645855120 0.570883190 0.376431320 0.384910040 0.548009160 0.507420500 0.426860070 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 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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 -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= -0.514E-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 = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.28602230 0.46203439 0.52039012 0.74801358 0.49061714 0.55024760 0.59612082 0.44799634 0.41716420 0.35464058 0.57689189 0.54094127 0.17089703 0.47268945 0.49611252 0.33119147 0.32696533 0.52530263 0.70852797 0.47311079 0.41399851 0.85111005 0.55188648 0.57738896 0.68349153 0.44007528 0.66065669 0.42763594 0.59692578 0.43782358 0.29628397 0.67647929 0.55406789 0.41403644 0.55779001 0.63821038 0.14674023 0.59322908 0.49333706 0.11978341 0.41544581 0.58618043 0.14663556 0.41989767 0.38751543 0.39333682 0.30622022 0.43021987 0.25529730 0.24685736 0.51753207 0.38077887 0.30914009 0.63160906 0.40468320 0.61825250 0.36525553 0.73343664 0.57597258 0.35095564 0.74972365 0.37370553 0.35936618 0.89587560 0.57463172 0.46838898 0.90951824 0.47633340 0.64433710 0.84236487 0.65925169 0.63973672 0.60016652 0.50555399 0.67906291 0.73999465 0.45089546 0.76299402 0.65923435 0.32026728 0.64585512 0.57088319 0.37643132 0.38491004 0.54800916 0.50742050 0.42686007 position of ions in cartesian coordinates (Angst): 4.29033450 5.54441268 6.24468144 11.22020370 5.88740568 6.60297120 8.94181230 5.37595608 5.00597040 5.31960870 6.92270268 6.49129524 2.56345545 5.67227340 5.95335024 4.96787205 3.92358396 6.30363156 10.62791955 5.67732948 4.96798212 12.76665075 6.62263776 6.92866752 10.25237295 5.28090336 7.92788028 6.41453910 7.16310936 5.25388296 4.44425955 8.11775148 6.64881468 6.21054660 6.69348012 7.65852456 2.20110345 7.11874896 5.92004472 1.79675115 4.98534972 7.03416516 2.19953340 5.03877204 4.65018516 5.90005230 3.67464264 5.16263844 3.82945950 2.96228832 6.21038484 5.71168305 3.70968108 7.57930872 6.07024800 7.41903000 4.38306636 11.00154960 6.91167096 4.21146768 11.24585475 4.48446636 4.31239416 13.43813400 6.89558064 5.62066776 13.64277360 5.71600080 7.73204520 12.63547305 7.91102028 7.67684064 9.00249780 6.06664788 8.14875492 11.09991975 5.41074552 9.15592824 9.88851525 3.84320736 7.75026144 8.56324785 4.51717584 4.61892048 8.22013740 6.08904600 5.12232084 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2431 Maximum index for augmentation-charges 4333 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4052630E+03 (-0.1590568E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3353.73222288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.60461953 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03006958 eigenvalues EBANDS = -341.74491315 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 405.26298790 eV energy without entropy = 405.29305748 energy(sigma->0) = 405.27301109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4177168E+03 (-0.3987228E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3353.73222288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.60461953 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00441747 eigenvalues EBANDS = -759.49623633 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.45384823 eV energy without entropy = -12.45826570 energy(sigma->0) = -12.45532072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1279337E+03 (-0.1272717E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3353.73222288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.60461953 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01529430 eigenvalues EBANDS = -887.44077180 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.38750687 eV energy without entropy = -140.40280116 energy(sigma->0) = -140.39260497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8598264E+01 (-0.8578839E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3353.73222288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.60461953 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01916090 eigenvalues EBANDS = -896.04290268 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98577114 eV energy without entropy = -149.00493205 energy(sigma->0) = -148.99215811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2343895E+00 (-0.2342667E+00) number of electron 63.9999999 magnetization augmentation part 1.0281771 magnetization Broyden mixing: rms(total) = 0.24770E+01 rms(broyden)= 0.24759E+01 rms(prec ) = 0.27905E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3353.73222288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.60461953 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01940075 eigenvalues EBANDS = -896.27753207 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.22016069 eV energy without entropy = -149.23956144 energy(sigma->0) = -149.22662761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1235388E+02 (-0.3704595E+01) number of electron 64.0000003 magnetization augmentation part 0.5856735 magnetization Broyden mixing: rms(total) = 0.13076E+01 rms(broyden)= 0.13073E+01 rms(prec ) = 0.14001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2700 1.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3466.94648718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.42721560 PAW double counting = 3166.02842428 -3067.32818633 entropy T*S EENTRO = 0.02410927 eigenvalues EBANDS = -777.21754332 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.86628381 eV energy without entropy = -136.89039308 energy(sigma->0) = -136.87432024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1465531E+01 (-0.4723092E+00) number of electron 64.0000003 magnetization augmentation part 0.4633476 magnetization Broyden mixing: rms(total) = 0.59963E+00 rms(broyden)= 0.59942E+00 rms(prec ) = 0.66209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 1.2550 1.4027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3511.24190163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.19387287 PAW double counting = 5308.17474004 -5209.96172311 entropy T*S EENTRO = 0.02152134 eigenvalues EBANDS = -734.73344605 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.40075268 eV energy without entropy = -135.42227401 energy(sigma->0) = -135.40792646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6301371E+00 (-0.9237249E-01) number of electron 64.0000003 magnetization augmentation part 0.4943685 magnetization Broyden mixing: rms(total) = 0.20696E+00 rms(broyden)= 0.20694E+00 rms(prec ) = 0.24810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 2.2268 1.1167 1.1167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3531.98334302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.05187686 PAW double counting = 6204.05169560 -6106.04025039 entropy T*S EENTRO = 0.01938164 eigenvalues EBANDS = -715.01616013 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.77061557 eV energy without entropy = -134.78999721 energy(sigma->0) = -134.77707612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1580691E+00 (-0.2794844E-01) number of electron 64.0000003 magnetization augmentation part 0.4994635 magnetization Broyden mixing: rms(total) = 0.58817E-01 rms(broyden)= 0.58771E-01 rms(prec ) = 0.95079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 2.2081 1.1617 1.1617 0.9982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3553.62553869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.54930824 PAW double counting = 6662.18105989 -6564.30684320 entropy T*S EENTRO = 0.01868570 eigenvalues EBANDS = -694.57540224 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.61254644 eV energy without entropy = -134.63123214 energy(sigma->0) = -134.61877501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2058029E-01 (-0.4998101E-02) number of electron 64.0000003 magnetization augmentation part 0.4932244 magnetization Broyden mixing: rms(total) = 0.39977E-01 rms(broyden)= 0.39960E-01 rms(prec ) = 0.68085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4976 2.0844 2.0844 0.9632 1.1780 1.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3561.05877222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.83184485 PAW double counting = 6658.21340046 -6560.33073861 entropy T*S EENTRO = 0.01830703 eigenvalues EBANDS = -687.41219152 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59196615 eV energy without entropy = -134.61027317 energy(sigma->0) = -134.59806849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9664502E-02 (-0.9792782E-03) number of electron 64.0000003 magnetization augmentation part 0.4931503 magnetization Broyden mixing: rms(total) = 0.16234E-01 rms(broyden)= 0.16230E-01 rms(prec ) = 0.41522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 2.4864 2.4864 1.0063 1.0063 1.1306 1.1306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3566.77695205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.97842640 PAW double counting = 6617.64534437 -6519.72704317 entropy T*S EENTRO = 0.01902519 eigenvalues EBANDS = -681.86728624 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58230164 eV energy without entropy = -134.60132683 energy(sigma->0) = -134.58864337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.4745321E-02 (-0.7374822E-03) number of electron 64.0000003 magnetization augmentation part 0.4931064 magnetization Broyden mixing: rms(total) = 0.13061E-01 rms(broyden)= 0.13058E-01 rms(prec ) = 0.27991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6130 3.0200 2.5397 0.9514 1.2109 1.2109 1.1789 1.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3572.80115720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16665065 PAW double counting = 6609.24155818 -6511.30863013 entropy T*S EENTRO = 0.01897911 eigenvalues EBANDS = -676.04114081 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57755632 eV energy without entropy = -134.59653543 energy(sigma->0) = -134.58388269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.4549327E-02 (-0.6269195E-03) number of electron 64.0000003 magnetization augmentation part 0.4923510 magnetization Broyden mixing: rms(total) = 0.10672E-01 rms(broyden)= 0.10666E-01 rms(prec ) = 0.17812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7286 3.8242 2.3783 2.3783 0.9684 1.1194 1.1194 1.0204 1.0204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3577.03423985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22545460 PAW double counting = 6585.48407490 -6487.53791181 entropy T*S EENTRO = 0.01839581 eigenvalues EBANDS = -671.88406316 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58210565 eV energy without entropy = -134.60050146 energy(sigma->0) = -134.58823759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6282935E-02 (-0.2714692E-03) number of electron 64.0000003 magnetization augmentation part 0.4930651 magnetization Broyden mixing: rms(total) = 0.57564E-02 rms(broyden)= 0.57528E-02 rms(prec ) = 0.94478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7732 4.7482 2.4335 2.4335 1.0391 1.0391 1.1955 1.1955 0.9129 0.9616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3579.47119399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.26372431 PAW double counting = 6589.23033216 -6491.28386554 entropy T*S EENTRO = 0.01877146 eigenvalues EBANDS = -669.49234085 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58838858 eV energy without entropy = -134.60716004 energy(sigma->0) = -134.59464574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3841049E-02 (-0.1300978E-03) number of electron 64.0000003 magnetization augmentation part 0.4937129 magnetization Broyden mixing: rms(total) = 0.52772E-02 rms(broyden)= 0.52735E-02 rms(prec ) = 0.77356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7628 5.2955 2.4699 2.3536 1.1965 1.1965 0.9672 1.0954 1.0954 0.9790 0.9790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3580.00095638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.25627343 PAW double counting = 6586.74679605 -6488.80073712 entropy T*S EENTRO = 0.01890879 eigenvalues EBANDS = -668.95869828 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59222963 eV energy without entropy = -134.61113843 energy(sigma->0) = -134.59853256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4000726E-02 (-0.4089603E-04) number of electron 64.0000003 magnetization augmentation part 0.4934008 magnetization Broyden mixing: rms(total) = 0.25095E-02 rms(broyden)= 0.25080E-02 rms(prec ) = 0.45572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8598 6.0767 2.8960 2.1755 1.8853 1.2236 1.2236 1.0967 0.9473 0.9473 0.9930 0.9930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3580.16454499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.24443969 PAW double counting = 6590.40627751 -6492.46047308 entropy T*S EENTRO = 0.01874889 eigenvalues EBANDS = -668.78686225 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59623036 eV energy without entropy = -134.61497925 energy(sigma->0) = -134.60247999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3233583E-02 (-0.2673513E-04) number of electron 64.0000003 magnetization augmentation part 0.4931788 magnetization Broyden mixing: rms(total) = 0.14942E-02 rms(broyden)= 0.14938E-02 rms(prec ) = 0.27673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9615 7.0905 3.2145 2.2892 2.2892 1.2019 1.2019 1.1932 1.1932 0.9544 0.9544 0.9776 0.9776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3580.32496382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.23551635 PAW double counting = 6592.58032364 -6494.63544796 entropy T*S EENTRO = 0.01880021 eigenvalues EBANDS = -668.61987623 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59946394 eV energy without entropy = -134.61826415 energy(sigma->0) = -134.60573068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1820866E-02 (-0.1671402E-04) number of electron 64.0000003 magnetization augmentation part 0.4929836 magnetization Broyden mixing: rms(total) = 0.12241E-02 rms(broyden)= 0.12237E-02 rms(prec ) = 0.19026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9705 7.4209 3.5919 2.3495 2.3495 1.3602 1.3602 0.9901 0.9901 1.1621 1.1621 1.0245 0.9274 0.9274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3580.45305248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.23558008 PAW double counting = 6593.45386756 -6495.50956464 entropy T*S EENTRO = 0.01878222 eigenvalues EBANDS = -668.49308142 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60128481 eV energy without entropy = -134.62006703 energy(sigma->0) = -134.60754555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.8694678E-03 (-0.5400268E-05) number of electron 64.0000003 magnetization augmentation part 0.4930897 magnetization Broyden mixing: rms(total) = 0.64512E-03 rms(broyden)= 0.64460E-03 rms(prec ) = 0.10605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0628 8.1640 4.3057 2.6509 2.3561 1.5567 1.5567 0.9789 0.9789 1.1324 1.1324 1.1405 1.0553 0.9789 0.8916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3580.42498767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.23223700 PAW double counting = 6591.40650401 -6493.46172961 entropy T*S EENTRO = 0.01876490 eigenvalues EBANDS = -668.51912677 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60215428 eV energy without entropy = -134.62091917 energy(sigma->0) = -134.60840924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.4567358E-03 (-0.3841521E-05) number of electron 64.0000003 magnetization augmentation part 0.4931353 magnetization Broyden mixing: rms(total) = 0.57530E-03 rms(broyden)= 0.57504E-03 rms(prec ) = 0.75326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0965 8.3105 4.9453 2.7972 2.5729 2.0539 0.9898 0.9898 1.1660 1.1660 1.2290 1.2290 1.1452 0.9369 0.9577 0.9577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3580.45020247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.23319399 PAW double counting = 6590.68835976 -6492.74352843 entropy T*S EENTRO = 0.01878255 eigenvalues EBANDS = -668.49540028 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60261101 eV energy without entropy = -134.62139356 energy(sigma->0) = -134.60887186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.1596872E-03 (-0.8835481E-06) number of electron 64.0000003 magnetization augmentation part 0.4931171 magnetization Broyden mixing: rms(total) = 0.45109E-03 rms(broyden)= 0.45086E-03 rms(prec ) = 0.53921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1316 8.5819 5.3750 3.1041 2.4467 2.2927 1.4626 1.4626 0.9748 0.9748 1.1107 1.1107 1.1549 1.1549 1.0184 0.9401 0.9401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3580.45655374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.23346063 PAW double counting = 6590.36805120 -6492.42301925 entropy T*S EENTRO = 0.01879893 eigenvalues EBANDS = -668.48969234 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60277070 eV energy without entropy = -134.62156963 energy(sigma->0) = -134.60903701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 329 total energy-change (2. order) :-0.6860430E-04 (-0.1066443E-05) number of electron 64.0000003 magnetization augmentation part 0.4931463 magnetization Broyden mixing: rms(total) = 0.45375E-03 rms(broyden)= 0.45356E-03 rms(prec ) = 0.52248E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0783 8.5637 5.6912 3.1125 2.3379 2.3379 1.9049 1.3079 1.1817 1.1817 0.9805 0.9805 1.0491 1.0491 0.9604 0.9604 0.9515 0.7796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3580.46297655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.23365533 PAW double counting = 6591.13660403 -6493.19150931 entropy T*S EENTRO = 0.01878470 eigenvalues EBANDS = -668.48358136 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60283930 eV energy without entropy = -134.62162400 energy(sigma->0) = -134.60910087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.9264878E-05 (-0.2824618E-06) number of electron 64.0000003 magnetization augmentation part 0.4931463 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.50019243 -Hartree energ DENC = -3580.46725549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.23381368 PAW double counting = 6591.35428710 -6493.40931793 entropy T*S EENTRO = 0.01877691 eigenvalues EBANDS = -668.47933671 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60284857 eV energy without entropy = -134.62162548 energy(sigma->0) = -134.60910754 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -72.4530 2 -71.8483 3 -71.9776 4 -93.3777 5 -93.0110 6 -93.0924 7 -92.6297 8 -92.6106 9 -92.5446 10 -80.3334 11 -40.2447 12 -40.1617 13 -40.2352 14 -40.0889 15 -40.1040 16 -40.2190 17 -40.3417 18 -40.2233 19 -44.6419 20 -39.5767 21 -39.5841 22 -39.8686 23 -39.7577 24 -39.7384 25 -39.6561 26 -39.7169 27 -39.7064 28 -42.7409 29 -42.3985 E-fermi : -4.9831 XC(G=0): -1.8621 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.6911 2.00000 2 -20.2089 2.00000 3 -20.1914 2.00000 4 -19.4857 2.00000 5 -13.6658 2.00000 6 -13.0680 2.00000 7 -12.6594 2.00000 8 -12.6130 2.00000 9 -12.2715 2.00000 10 -11.2791 2.00000 11 -11.0984 2.00000 12 -10.8029 2.00000 13 -9.4374 2.00000 14 -9.2558 2.00000 15 -9.1544 2.00000 16 -8.8276 2.00000 17 -8.8014 2.00000 18 -8.3360 2.00000 19 -8.2766 2.00000 20 -7.9395 2.00000 21 -7.8804 2.00000 22 -7.6818 2.00000 23 -7.4816 2.00000 24 -7.3405 2.00000 25 -7.2558 2.00000 26 -7.1683 2.00000 27 -7.0975 2.00000 28 -6.9842 2.00000 29 -6.9055 2.00000 30 -5.8935 2.00000 31 -5.3466 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----------------------------------------------------------------------------------- 4.29033 5.54441 6.24468 0.015071 0.007659 -0.002746 11.22020 5.88741 6.60297 -0.000794 -0.001859 -0.000057 8.94181 5.37596 5.00597 -0.011540 -0.006363 -0.002506 5.31961 6.92270 6.49130 -0.005036 0.005430 0.011903 2.56346 5.67227 5.95335 -0.007378 0.003946 -0.000622 4.96787 3.92358 6.30363 0.000954 -0.004909 0.006470 10.62792 5.67733 4.96798 -0.001867 -0.005266 -0.007831 12.76665 6.62264 6.92867 0.004772 0.003038 0.002288 10.25237 5.28090 7.92788 -0.002914 -0.006102 0.004083 6.41454 7.16311 5.25388 0.007900 0.001567 0.005088 4.44426 8.11775 6.64881 -0.012133 0.003839 0.010669 6.21055 6.69348 7.65852 -0.000229 -0.004078 0.003284 2.20110 7.11875 5.92004 0.000971 0.000613 -0.008458 1.79675 4.98535 7.03417 -0.010467 0.001260 0.002128 2.19953 5.03877 4.65019 -0.000764 -0.004399 -0.008854 5.90005 3.67464 5.16264 -0.001491 0.001491 -0.004028 3.82946 2.96229 6.21038 -0.006194 -0.007507 0.004384 5.71168 3.70968 7.57931 0.007362 0.003587 0.000885 6.07025 7.41903 4.38307 -0.010562 0.009588 -0.009756 11.00155 6.91167 4.21147 0.006218 0.008315 -0.003794 11.24585 4.48447 4.31239 0.009480 -0.006299 -0.003258 13.43813 6.89558 5.62067 0.001096 0.004773 -0.005500 13.64277 5.71600 7.73205 0.002823 -0.003619 -0.001173 12.63547 7.91102 7.67684 -0.001725 0.003095 0.003688 9.00250 6.06665 8.14875 -0.005734 0.003324 -0.002631 11.09992 5.41075 9.15593 0.004379 0.001437 0.005763 9.88852 3.84321 7.75026 0.001332 -0.003600 -0.000660 8.56325 4.51718 4.61892 0.008712 -0.004326 0.002052 8.22014 6.08905 5.12232 0.007759 -0.004638 -0.000811 ----------------------------------------------------------------------------------- total drift: -0.012789 0.004770 -0.012341 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.6028485689 eV energy without entropy= -134.6216254828 energy(sigma->0) = -134.60910754 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.195 0.006 3.169 2 0.969 2.198 0.006 3.174 3 0.957 2.251 0.013 3.221 4 0.681 0.970 0.260 1.911 5 0.693 0.988 0.166 1.848 6 0.693 0.992 0.164 1.849 7 0.679 0.983 0.241 1.903 8 0.690 0.992 0.170 1.852 9 0.690 0.987 0.169 1.846 10 1.245 2.944 0.010 4.200 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.151 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.156 0.004 0.000 0.161 -------------------------------------------------- tot 11.15 15.53 1.21 27.88 total amount of memory used by VASP MPI-rank0 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 141.096 User time (sec): 139.620 System time (sec): 1.475 Elapsed time (sec): 141.393 Maximum memory used (kb): 1194212. Average memory used (kb): N/A Minor page faults: 153091 Major page faults: 0 Voluntary context switches: 3369