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 22:57:05 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 0.307 0.438 0.516- 4 1.68 6 1.72 5 1.73 2 0.728 0.509 0.554- 8 1.71 7 1.73 9 1.74 3 0.595 0.436 0.419- 29 1.02 28 1.03 7 1.76 4 0.356 0.556 0.557- 11 1.45 12 1.62 1 1.68 10 1.92 5 0.194 0.454 0.493- 15 1.45 14 1.46 13 1.50 1 1.73 6 0.355 0.308 0.523- 17 1.45 16 1.47 18 1.49 1 1.72 7 0.705 0.486 0.414- 21 1.44 20 1.46 2 1.73 3 1.76 8 0.829 0.569 0.580- 23 1.47 24 1.47 22 1.48 2 1.71 9 0.662 0.456 0.660- 25 1.46 27 1.47 26 1.51 2 1.74 10 0.399 0.644 0.434- 19 1.11 4 1.92 11 0.315 0.666 0.555- 4 1.45 12 0.441 0.540 0.639- 4 1.62 13 0.171 0.575 0.491- 5 1.50 14 0.144 0.399 0.583- 5 1.46 15 0.171 0.403 0.387- 5 1.45 16 0.415 0.288 0.429- 6 1.47 17 0.280 0.231 0.516- 6 1.45 18 0.404 0.291 0.629- 6 1.49 19 0.419 0.609 0.352- 10 1.11 20 0.712 0.592 0.354- 7 1.46 21 0.736 0.388 0.358- 7 1.44 22 0.873 0.591 0.471- 8 1.48 23 0.887 0.494 0.645- 8 1.47 24 0.821 0.674 0.641- 8 1.47 25 0.581 0.520 0.682- 9 1.46 26 0.717 0.467 0.765- 9 1.51 27 0.637 0.338 0.649- 9 1.47 28 0.554 0.378 0.382- 3 1.03 29 0.555 0.503 0.428- 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) 0.306826700 0.437804850 0.516314030 0.728091450 0.508830040 0.553636180 0.594988920 0.435709440 0.419230150 0.356395440 0.556318240 0.556535240 0.193707330 0.453891290 0.493346700 0.354762980 0.307936280 0.523424670 0.704921890 0.485912480 0.414119100 0.829080850 0.568682540 0.579677380 0.662227990 0.455711770 0.660340490 0.398655440 0.644098030 0.433910810 0.315351090 0.665627010 0.554514230 0.440935950 0.540174850 0.639067480 0.171059840 0.575286280 0.491113750 0.144298130 0.398781300 0.582854800 0.171388380 0.403259510 0.387381170 0.415181120 0.288490570 0.428541440 0.280136380 0.231438890 0.515714150 0.404362590 0.290995830 0.629488890 0.419407090 0.608770450 0.352433950 0.711541980 0.591621980 0.354172490 0.736233350 0.387566520 0.357605260 0.873285890 0.591235880 0.471334140 0.886547670 0.494284940 0.645090570 0.820733660 0.674134570 0.640877830 0.581152450 0.520038760 0.681899190 0.717347570 0.467460310 0.765142300 0.636810390 0.337828240 0.648927800 0.554324900 0.377801940 0.381787240 0.554676530 0.503275470 0.427939240 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) 0.30682670 0.43780485 0.51631403 0.72809145 0.50883004 0.55363618 0.59498892 0.43570944 0.41923015 0.35639544 0.55631824 0.55653524 0.19370733 0.45389129 0.49334670 0.35476298 0.30793628 0.52342467 0.70492189 0.48591248 0.41411910 0.82908085 0.56868254 0.57967738 0.66222799 0.45571177 0.66034049 0.39865544 0.64409803 0.43391081 0.31535109 0.66562701 0.55451423 0.44093595 0.54017485 0.63906748 0.17105984 0.57528628 0.49111375 0.14429813 0.39878130 0.58285480 0.17138838 0.40325951 0.38738117 0.41518112 0.28849057 0.42854144 0.28013638 0.23143889 0.51571415 0.40436259 0.29099583 0.62948889 0.41940709 0.60877045 0.35243395 0.71154198 0.59162198 0.35417249 0.73623335 0.38756652 0.35760526 0.87328589 0.59123588 0.47133414 0.88654767 0.49428494 0.64509057 0.82073366 0.67413457 0.64087783 0.58115245 0.52003876 0.68189919 0.71734757 0.46746031 0.76514230 0.63681039 0.33782824 0.64892780 0.55432490 0.37780194 0.38178724 0.55467653 0.50327547 0.42793924 position of ions in cartesian coordinates (Angst): 4.60240050 5.25365820 6.19576836 10.92137175 6.10596048 6.64363416 8.92483380 5.22851328 5.03076180 5.34593160 6.67581888 6.67842288 2.90560995 5.44669548 5.92016040 5.32144470 3.69523536 6.28109604 10.57382835 5.83094976 4.96942920 12.43621275 6.82419048 6.95612856 9.93341985 5.46854124 7.92408588 5.97983160 7.72917636 5.20692972 4.73026635 7.98752412 6.65417076 6.61403925 6.48209820 7.66880976 2.56589760 6.90343536 5.89336500 2.16447195 4.78537560 6.99425760 2.57082570 4.83911412 4.64857404 6.22771680 3.46188684 5.14249728 4.20204570 2.77726668 6.18856980 6.06543885 3.49194996 7.55386668 6.29110635 7.30524540 4.22920740 10.67312970 7.09946376 4.25006988 11.04350025 4.65079824 4.29126312 13.09928835 7.09483056 5.65600968 13.29821505 5.93141928 7.74108684 12.31100490 8.08961484 7.69053396 8.71728675 6.24046512 8.18279028 10.76021355 5.60952372 9.18170760 9.55215585 4.05393888 7.78713360 8.31487350 4.53362328 4.58144688 8.32014795 6.03930564 5.13527088 -------------------------------------------------------------------------------------------------------- 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 411358. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3191. 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 2432 Maximum index for augmentation-charges 4331 (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 : 432 total energy-change (2. order) : 0.4072246E+03 (-0.1584780E+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 = 1851.79583796 -Hartree energ DENC = -3368.10798428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.60098366 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03296222 eigenvalues EBANDS = -336.69669641 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.22456026 eV energy without entropy = 407.25752248 energy(sigma->0) = 407.23554767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 577 total energy-change (2. order) :-0.4122347E+03 (-0.3947650E+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 = 1851.79583796 -Hartree energ DENC = -3368.10798428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.60098366 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00767864 eigenvalues EBANDS = -748.97207482 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -5.01017729 eV energy without entropy = -5.01785593 energy(sigma->0) = -5.01273684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1331852E+03 (-0.1324494E+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 = 1851.79583796 -Hartree energ DENC = -3368.10798428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.60098366 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01242472 eigenvalues EBANDS = -882.16205570 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.19541209 eV energy without entropy = -138.20783681 energy(sigma->0) = -138.19955366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8461245E+01 (-0.8435600E+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 = 1851.79583796 -Hartree energ DENC = -3368.10798428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.60098366 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01160345 eigenvalues EBANDS = -890.62247938 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -146.65665704 eV energy without entropy = -146.66826049 energy(sigma->0) = -146.66052486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2144679E+00 (-0.2143563E+00) number of electron 63.9999998 magnetization augmentation part 0.9935815 magnetization Broyden mixing: rms(total) = 0.25099E+01 rms(broyden)= 0.25087E+01 rms(prec ) = 0.28331E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3368.10798428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.60098366 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01160051 eigenvalues EBANDS = -890.83694436 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -146.87112495 eV energy without entropy = -146.88272546 energy(sigma->0) = -146.87499179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1290785E+02 (-0.3772238E+01) number of electron 63.9999995 magnetization augmentation part 0.5263402 magnetization Broyden mixing: rms(total) = 0.13438E+01 rms(broyden)= 0.13435E+01 rms(prec ) = 0.14335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2422 1.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3483.17903755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.50309821 PAW double counting = 3176.69602883 -3077.98649466 entropy T*S EENTRO = 0.01164641 eigenvalues EBANDS = -769.45034627 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.96327561 eV energy without entropy = -133.97492203 energy(sigma->0) = -133.96715775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1390819E+01 (-0.5278024E+00) number of electron 63.9999996 magnetization augmentation part 0.3953697 magnetization Broyden mixing: rms(total) = 0.62210E+00 rms(broyden)= 0.62187E+00 rms(prec ) = 0.68497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3050 1.3050 1.3050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3524.24816021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.00786497 PAW double counting = 5345.25271047 -5246.99105380 entropy T*S EENTRO = 0.02517509 eigenvalues EBANDS = -730.06082246 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.57245654 eV energy without entropy = -132.59763163 energy(sigma->0) = -132.58084824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6359757E+00 (-0.1058840E+00) number of electron 63.9999996 magnetization augmentation part 0.4357563 magnetization Broyden mixing: rms(total) = 0.22611E+00 rms(broyden)= 0.22607E+00 rms(prec ) = 0.26683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 2.2176 1.0972 1.0972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3543.48818069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.75389758 PAW double counting = 6226.96929939 -6128.88261356 entropy T*S EENTRO = 0.02591729 eigenvalues EBANDS = -711.75663025 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.93648083 eV energy without entropy = -131.96239813 energy(sigma->0) = -131.94511993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) : 0.1492891E+00 (-0.5390420E-01) number of electron 63.9999996 magnetization augmentation part 0.4271725 magnetization Broyden mixing: rms(total) = 0.72850E-01 rms(broyden)= 0.72725E-01 rms(prec ) = 0.10549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2933 2.2218 1.0976 1.0976 0.7561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3566.39842659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.33624543 PAW double counting = 6732.86636493 -6634.93738090 entropy T*S EENTRO = 0.01492397 eigenvalues EBANDS = -690.11074798 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.78719175 eV energy without entropy = -131.80211572 energy(sigma->0) = -131.79216641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.2058502E-01 (-0.2967104E-02) number of electron 63.9999996 magnetization augmentation part 0.4265407 magnetization Broyden mixing: rms(total) = 0.65637E-01 rms(broyden)= 0.65535E-01 rms(prec ) = 0.96746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 2.1958 1.1034 1.1034 0.9275 0.9275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3570.38183344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.48080818 PAW double counting = 6734.94467620 -6637.00054682 entropy T*S EENTRO = 0.02577374 eigenvalues EBANDS = -686.27731398 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.76660673 eV energy without entropy = -131.79238047 energy(sigma->0) = -131.77519797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.4196517E-02 (-0.2556355E-01) number of electron 63.9999996 magnetization augmentation part 0.4331455 magnetization Broyden mixing: rms(total) = 0.67210E-01 rms(broyden)= 0.66892E-01 rms(prec ) = 0.93117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2153 1.9767 1.9767 1.0688 1.0688 0.7043 0.4967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3573.27240856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.55808545 PAW double counting = 6724.55008376 -6626.58757287 entropy T*S EENTRO = 0.01949318 eigenvalues EBANDS = -683.48031359 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.77080324 eV energy without entropy = -131.79029642 energy(sigma->0) = -131.77730097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.7115059E-02 (-0.1950350E-02) number of electron 63.9999996 magnetization augmentation part 0.4313616 magnetization Broyden mixing: rms(total) = 0.62744E-01 rms(broyden)= 0.62730E-01 rms(prec ) = 0.83401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3046 2.4172 2.4172 1.0861 1.0861 0.8451 0.6404 0.6404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3579.37335498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.75412918 PAW double counting = 6703.62963627 -6605.64538664 entropy T*S EENTRO = 0.01988732 eigenvalues EBANDS = -677.59042873 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.76368819 eV energy without entropy = -131.78357551 energy(sigma->0) = -131.77031729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1295261E-01 (-0.2935411E-02) number of electron 63.9999996 magnetization augmentation part 0.4279796 magnetization Broyden mixing: rms(total) = 0.33291E-01 rms(broyden)= 0.33277E-01 rms(prec ) = 0.47608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2624 2.4455 2.4455 1.0838 1.0838 0.7807 0.7807 0.8326 0.6469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3583.99507372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.88534912 PAW double counting = 6686.04726068 -6588.04876855 entropy T*S EENTRO = 0.02718685 eigenvalues EBANDS = -673.10851935 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.75073557 eV energy without entropy = -131.77792242 energy(sigma->0) = -131.75979786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2739615E-02 (-0.3827524E-02) number of electron 63.9999996 magnetization augmentation part 0.4239427 magnetization Broyden mixing: rms(total) = 0.36123E-01 rms(broyden)= 0.35770E-01 rms(prec ) = 0.48791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2561 2.5637 2.5637 1.1244 1.1244 0.7407 0.7407 0.9180 0.9180 0.6112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3585.17243640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.90308732 PAW double counting = 6680.94730413 -6582.94469449 entropy T*S EENTRO = 0.02694790 eigenvalues EBANDS = -671.95551304 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.75347519 eV energy without entropy = -131.78042309 energy(sigma->0) = -131.76245782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.2383292E-02 (-0.1016248E-02) number of electron 63.9999996 magnetization augmentation part 0.4269790 magnetization Broyden mixing: rms(total) = 0.14356E-01 rms(broyden)= 0.14252E-01 rms(prec ) = 0.21715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 2.9804 2.6022 1.2219 1.2219 1.1529 1.1529 1.0084 0.7491 0.7491 0.5061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3587.13905616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.93330762 PAW double counting = 6664.47216770 -6566.46130791 entropy T*S EENTRO = 0.02651079 eigenvalues EBANDS = -670.02930992 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.75585848 eV energy without entropy = -131.78236927 energy(sigma->0) = -131.76469541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) :-0.8560749E-02 (-0.4023026E-02) number of electron 63.9999996 magnetization augmentation part 0.4317330 magnetization Broyden mixing: rms(total) = 0.51984E-01 rms(broyden)= 0.51757E-01 rms(prec ) = 0.66788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 3.7120 2.5309 1.5643 1.2630 1.2630 1.2430 0.7524 0.7524 0.9570 0.8081 0.5756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3589.77260054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.97387389 PAW double counting = 6655.49750999 -6557.47882564 entropy T*S EENTRO = 0.02643126 eigenvalues EBANDS = -667.45263759 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.76441923 eV energy without entropy = -131.79085049 energy(sigma->0) = -131.77322965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2979285E-03 (-0.3103672E-02) number of electron 63.9999996 magnetization augmentation part 0.4271258 magnetization Broyden mixing: rms(total) = 0.12386E-01 rms(broyden)= 0.11643E-01 rms(prec ) = 0.14319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 4.5944 2.5831 2.2660 1.0135 1.0135 1.0872 1.0872 0.9755 0.7708 0.7708 0.6007 0.6007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3591.15266678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.99062801 PAW double counting = 6657.93979287 -6559.92376191 entropy T*S EENTRO = 0.02705185 eigenvalues EBANDS = -666.08759060 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.76471716 eV energy without entropy = -131.79176901 energy(sigma->0) = -131.77373444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2545333E-02 (-0.3497132E-03) number of electron 63.9999996 magnetization augmentation part 0.4252899 magnetization Broyden mixing: rms(total) = 0.21038E-01 rms(broyden)= 0.20944E-01 rms(prec ) = 0.27088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 4.8830 2.4687 2.3603 1.0223 1.0223 0.7521 0.7521 1.1203 1.0600 1.0600 0.8530 0.8530 0.5600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3591.49922943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.99026931 PAW double counting = 6658.73062780 -6560.71572484 entropy T*S EENTRO = 0.02689538 eigenvalues EBANDS = -665.74193012 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.76726249 eV energy without entropy = -131.79415787 energy(sigma->0) = -131.77622762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) :-0.2280578E-02 (-0.6691584E-03) number of electron 63.9999996 magnetization augmentation part 0.4279753 magnetization Broyden mixing: rms(total) = 0.71865E-02 rms(broyden)= 0.68676E-02 rms(prec ) = 0.91901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 5.3743 2.6079 2.0969 2.0969 1.0447 1.0447 0.7541 0.7541 1.1560 1.0257 1.0257 0.7717 0.7717 0.5569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3591.66489069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.98190852 PAW double counting = 6660.21842457 -6562.20341850 entropy T*S EENTRO = 0.02672908 eigenvalues EBANDS = -665.57012545 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.76954307 eV energy without entropy = -131.79627215 energy(sigma->0) = -131.77845276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2396282E-02 (-0.3059486E-04) number of electron 63.9999996 magnetization augmentation part 0.4280906 magnetization Broyden mixing: rms(total) = 0.72497E-02 rms(broyden)= 0.72364E-02 rms(prec ) = 0.92032E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5974 6.4175 3.0001 2.3835 2.1396 0.9603 0.9603 0.7533 0.7533 1.1302 1.1302 0.9072 0.9072 0.9782 0.9782 0.5611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3591.88626754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.97718491 PAW double counting = 6661.32292829 -6563.30854657 entropy T*S EENTRO = 0.02670864 eigenvalues EBANDS = -665.34577647 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.77193935 eV energy without entropy = -131.79864799 energy(sigma->0) = -131.78084223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1146313E-02 (-0.6044380E-04) number of electron 63.9999996 magnetization augmentation part 0.4273226 magnetization Broyden mixing: rms(total) = 0.28232E-02 rms(broyden)= 0.27566E-02 rms(prec ) = 0.33422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6199 7.0270 3.2500 2.2497 1.7596 1.7596 1.0280 1.0280 0.7549 0.7549 1.0887 1.0887 0.9145 0.9145 0.8697 0.8697 0.5605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3592.01325662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.97625243 PAW double counting = 6663.62620543 -6565.61235669 entropy T*S EENTRO = 0.02676858 eigenvalues EBANDS = -665.21852820 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.77308566 eV energy without entropy = -131.79985425 energy(sigma->0) = -131.78200853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4841416E-03 (-0.1001070E-04) number of electron 63.9999996 magnetization augmentation part 0.4272027 magnetization Broyden mixing: rms(total) = 0.19627E-02 rms(broyden)= 0.19609E-02 rms(prec ) = 0.23631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5598 7.0709 3.1821 2.0786 2.0786 1.0630 1.0630 1.2820 1.2820 0.7561 0.7561 0.8424 0.8424 0.9422 0.9422 0.9641 0.8105 0.5610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3592.06493051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.97680275 PAW double counting = 6663.45681921 -6565.44288606 entropy T*S EENTRO = 0.02678735 eigenvalues EBANDS = -665.16799195 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.77356981 eV energy without entropy = -131.80035715 energy(sigma->0) = -131.78249892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) :-0.2150201E-03 (-0.1498048E-05) number of electron 63.9999996 magnetization augmentation part 0.4271900 magnetization Broyden mixing: rms(total) = 0.13981E-02 rms(broyden)= 0.13974E-02 rms(prec ) = 0.18962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7130 7.5837 3.4351 2.4949 2.4949 1.9719 1.9719 1.0097 1.0097 0.7546 0.7546 1.0958 1.0958 0.9227 0.8972 0.8972 0.9413 0.9413 0.5608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3592.09244853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.97738648 PAW double counting = 6662.38408132 -6564.36990910 entropy T*S EENTRO = 0.02678091 eigenvalues EBANDS = -665.14150530 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.77378483 eV energy without entropy = -131.80056573 energy(sigma->0) = -131.78271179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) :-0.6772481E-03 (-0.8003380E-05) number of electron 63.9999996 magnetization augmentation part 0.4272309 magnetization Broyden mixing: rms(total) = 0.22071E-02 rms(broyden)= 0.22066E-02 rms(prec ) = 0.26175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7413 8.1699 4.5644 2.5992 2.3557 1.8515 1.8515 1.0141 1.0141 0.7547 0.7547 1.0545 1.0545 1.0430 1.0430 0.5608 0.8408 0.8408 0.9312 0.7861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3592.09325616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.97661421 PAW double counting = 6660.37794422 -6562.36328550 entropy T*S EENTRO = 0.02674509 eigenvalues EBANDS = -665.14105332 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.77446207 eV energy without entropy = -131.80120716 energy(sigma->0) = -131.78337710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.3210462E-04 (-0.5488663E-06) number of electron 63.9999996 magnetization augmentation part 0.4272355 magnetization Broyden mixing: rms(total) = 0.16656E-02 rms(broyden)= 0.16653E-02 rms(prec ) = 0.19951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7043 8.2613 4.6155 2.5428 2.4513 1.8306 1.8306 0.7545 0.7545 0.9829 0.9829 1.0744 1.0744 1.0495 1.0495 1.0306 0.5608 0.8175 0.8175 0.8029 0.8029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3592.08975971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.97623483 PAW double counting = 6661.05645715 -6563.04191617 entropy T*S EENTRO = 0.02675546 eigenvalues EBANDS = -665.14409515 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.77449418 eV energy without entropy = -131.80124964 energy(sigma->0) = -131.78341267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3521154E-04 (-0.1808917E-05) number of electron 63.9999996 magnetization augmentation part 0.4271838 magnetization Broyden mixing: rms(total) = 0.48513E-03 rms(broyden)= 0.46854E-03 rms(prec ) = 0.54185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7384 8.3118 5.1319 2.7867 2.3640 1.6256 1.6256 1.6315 1.2571 1.2571 1.0070 1.0070 0.7546 0.7546 1.0292 1.0292 0.5608 0.8644 0.8644 0.9748 0.8343 0.8343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3592.07718533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.97559193 PAW double counting = 6661.15030122 -6563.13574723 entropy T*S EENTRO = 0.02676088 eigenvalues EBANDS = -665.15608025 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.77452939 eV energy without entropy = -131.80129027 energy(sigma->0) = -131.78344968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4865880E-04 (-0.7772516E-06) number of electron 63.9999996 magnetization augmentation part 0.4271017 magnetization Broyden mixing: rms(total) = 0.67670E-03 rms(broyden)= 0.67237E-03 rms(prec ) = 0.86932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7658 8.4960 5.3830 2.8361 2.5590 1.8891 1.8891 1.9004 1.3299 1.0026 1.0026 0.7545 0.7545 1.1375 1.1375 0.9839 0.9839 0.5608 0.8471 0.8471 0.8909 0.8314 0.8314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3592.08327609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.97604446 PAW double counting = 6661.30994154 -6563.29545751 entropy T*S EENTRO = 0.02676201 eigenvalues EBANDS = -665.15042186 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.77457805 eV energy without entropy = -131.80134006 energy(sigma->0) = -131.78349872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2913275E-04 (-0.5117548E-06) number of electron 63.9999996 magnetization augmentation part 0.4271589 magnetization Broyden mixing: rms(total) = 0.22573E-03 rms(broyden)= 0.22225E-03 rms(prec ) = 0.26038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8179 8.8280 5.9748 3.2650 2.6111 2.2625 1.8091 1.8091 1.4996 1.1651 1.1651 1.0045 1.0045 0.7545 0.7545 0.5608 1.1053 0.9731 0.9731 0.8575 0.8575 0.9642 0.8057 0.8057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3592.08292335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.97588735 PAW double counting = 6661.31977632 -6563.30523496 entropy T*S EENTRO = 0.02676726 eigenvalues EBANDS = -665.15070920 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.77460718 eV energy without entropy = -131.80137444 energy(sigma->0) = -131.78352960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1211900E-04 (-0.9653818E-07) number of electron 63.9999996 magnetization augmentation part 0.4271750 magnetization Broyden mixing: rms(total) = 0.15522E-03 rms(broyden)= 0.15435E-03 rms(prec ) = 0.17579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8461 8.9597 6.1648 3.5363 2.6022 1.9615 1.9615 2.0954 1.7293 1.7293 1.0025 1.0025 1.1908 1.1908 0.7545 0.7545 0.9479 0.9479 0.5608 0.8492 0.8492 0.9255 0.9255 0.8329 0.8329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3592.08566978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.97597095 PAW double counting = 6661.39347815 -6563.37896806 entropy T*S EENTRO = 0.02676735 eigenvalues EBANDS = -665.14802731 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.77461930 eV energy without entropy = -131.80138665 energy(sigma->0) = -131.78354175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4997923E-05 (-0.5267483E-07) number of electron 63.9999996 magnetization augmentation part 0.4271750 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1851.79583796 -Hartree energ DENC = -3592.08949424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.97606873 PAW double counting = 6661.41173423 -6563.39724272 entropy T*S EENTRO = 0.02676194 eigenvalues EBANDS = -665.14428164 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.77462430 eV energy without entropy = -131.80138624 energy(sigma->0) = -131.78354495 -------------------------------------------------------------------------------------------------------- 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 -72.9885 2 -72.1661 3 -72.0003 4 -93.5633 5 -93.1800 6 -93.2587 7 -92.8992 8 -92.6748 9 -92.6332 10 -78.7392 11 -40.4359 12 -39.9798 13 -40.4310 14 -40.4277 15 -40.5025 16 -40.5378 17 -40.6302 18 -40.4545 19 -41.9614 20 -40.2380 21 -40.0735 22 -40.1627 23 -39.9718 24 -39.9547 25 -39.8998 26 -39.6469 27 -39.8894 28 -42.7618 29 -42.6077 E-fermi : -5.1124 XC(G=0): -1.8627 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -21.9571 2.00000 2 -21.0137 2.00000 3 -20.4855 2.00000 4 -19.7857 2.00000 5 -13.6889 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=-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 1841.73136 119.98527 -109.92276 289.60730 -25.53474 74.20245 Hartree 2248.83498 760.91522 582.34275 173.60355 -49.59957 55.26894 E(xc) -230.08360 -230.92963 -230.48948 0.33957 0.02547 -0.00412 Local -4735.59539 -1529.90076 -1130.10476 -456.97184 87.92163 -131.74130 n-local 108.04068 117.32438 106.79089 0.89332 3.35810 1.61281 augment -20.35462 -21.65150 -21.39324 0.12521 -0.66503 0.30096 Kinetic 785.52869 779.79918 790.93337 -8.83183 -12.60558 0.59822 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 3.5713970 1.0114590 -6.3739520 -1.2347248 2.9002744 0.2379567 in kB 2.6490793 0.7502485 -4.7278710 -0.9158556 2.1512749 0.1765041 external PRESSURE = -0.4428477 kB Pullay stress = 0.0000000 kB VOLUME and 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-.489E+02 0.423E+01 0.467E+01 0.289E+01 0.143E-04 -.246E-04 -.342E-04 0.381E+02 -.523E+02 0.770E+01 -.429E+02 0.584E+02 -.663E+01 0.425E+01 -.571E+01 -.745E+00 0.524E-04 -.171E-04 -.161E-04 ----------------------------------------------------------------------------------------------- -.126E+02 0.165E+02 0.149E+02 0.782E-13 -.711E-14 -.302E-13 0.126E+02 -.165E+02 -.150E+02 -.226E-03 -.121E-02 -.486E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.60240 5.25366 6.19577 -0.215073 0.379546 0.423608 10.92137 6.10596 6.64363 -0.133515 -0.305017 -0.484691 8.92483 5.22851 5.03076 -0.870303 0.994149 0.144661 5.34593 6.67582 6.67842 4.010336 2.811341 -2.005461 2.90561 5.44670 5.92016 -0.652705 0.340669 -0.106862 5.32144 3.69524 6.28110 0.551790 -0.470681 0.261941 10.57383 5.83095 4.96943 -2.119978 -1.186004 0.246460 12.43621 6.82419 6.95613 0.645319 0.367070 0.316389 9.93342 5.46854 7.92409 0.349794 -0.088314 0.507688 5.97983 7.72918 5.20693 0.955969 -3.171330 -2.413875 4.73027 7.98752 6.65417 -1.409521 0.222458 1.557287 6.61404 6.48210 7.66881 -1.462459 -0.100514 -0.907701 2.56590 6.90344 5.89336 0.083344 -0.114233 0.017755 2.16447 4.78538 6.99426 -0.351064 -0.235287 0.378229 2.57083 4.83911 4.64857 -0.282219 -0.342242 -0.710601 6.22772 3.46189 5.14250 0.235080 -0.026022 -0.261223 4.20205 2.77727 6.18857 -0.529545 -0.630267 -0.030511 6.06544 3.49195 7.55387 0.028943 0.039466 0.027860 6.29111 7.30525 4.22921 -1.011293 1.255465 3.733057 10.67313 7.09946 4.25007 0.269266 0.377062 -0.316192 11.04350 4.65080 4.29126 1.415276 -0.519664 -0.425846 13.09929 7.09483 5.65601 0.069722 0.017534 -0.251705 13.29822 5.93142 7.74109 0.340682 -0.279919 0.229314 12.31100 8.08961 7.69053 -0.010556 0.436429 0.219458 8.71729 6.24047 8.18279 -0.427790 0.327810 -0.064045 10.76021 5.60952 9.18171 -0.003331 -0.020407 -0.194622 9.55216 4.05394 7.78713 0.019623 -0.340022 -0.110486 8.31487 4.53362 4.58145 1.063175 -0.052077 -0.105379 8.32015 6.03931 5.13527 -0.558969 0.312999 0.325493 ----------------------------------------------------------------------------------- total drift: -0.006049 0.004825 -0.013048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -131.7746242989 eV energy without entropy= -131.8013862402 energy(sigma->0) = -131.78354495 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.974 2.237 0.007 3.218 2 0.972 2.222 0.007 3.201 3 0.967 2.220 0.014 3.200 4 0.695 0.908 0.203 1.806 5 0.701 1.023 0.179 1.903 6 0.698 1.023 0.180 1.901 7 0.686 0.994 0.242 1.922 8 0.697 1.030 0.188 1.915 9 0.692 1.000 0.175 1.866 10 1.268 2.782 0.006 4.057 11 0.149 0.001 0.000 0.150 12 0.135 0.000 0.000 0.136 13 0.149 0.001 0.000 0.149 14 0.154 0.001 0.000 0.155 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.154 17 0.156 0.001 0.000 0.156 18 0.150 0.001 0.000 0.151 19 0.126 0.003 0.000 0.129 20 0.154 0.001 0.000 0.155 21 0.157 0.001 0.000 0.158 22 0.152 0.001 0.000 0.152 23 0.154 0.001 0.000 0.154 24 0.154 0.001 0.000 0.154 25 0.154 0.001 0.000 0.155 26 0.149 0.001 0.000 0.150 27 0.152 0.001 0.000 0.153 28 0.156 0.004 0.000 0.160 29 0.164 0.004 0.000 0.168 -------------------------------------------------- tot 11.22 15.46 1.20 27.88 total amount of memory used by VASP MPI-rank0 411358. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3191. 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): 27.259 User time (sec): 25.832 System time (sec): 1.427 Elapsed time (sec): 27.367 Maximum memory used (kb): 1196952. Average memory used (kb): N/A Minor page faults: 173730 Major page faults: 0 Voluntary context switches: 386