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 21:33:14 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 0.298 0.453 0.519- 4 1.74 5 1.76 6 1.76 2 0.737 0.499 0.551- 8 1.74 9 1.75 7 1.75 3 0.585 0.456 0.418- 28 1.02 29 1.02 7 1.71 4 0.367 0.568 0.540- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.183 0.464 0.495- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.343 0.318 0.524- 18 1.49 16 1.49 17 1.49 1 1.76 7 0.697 0.481 0.415- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.840 0.560 0.578- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.672 0.448 0.662- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.440 0.588 0.437- 19 0.97 4 1.67 11 0.308 0.668 0.553- 4 1.49 12 0.426 0.549 0.637- 4 1.49 13 0.159 0.584 0.492- 5 1.49 14 0.132 0.407 0.585- 5 1.49 15 0.158 0.411 0.386- 5 1.49 16 0.405 0.298 0.429- 6 1.49 17 0.267 0.238 0.516- 6 1.49 18 0.393 0.300 0.631- 6 1.49 19 0.417 0.609 0.364- 10 0.97 20 0.722 0.584 0.352- 7 1.50 21 0.739 0.382 0.360- 7 1.50 22 0.885 0.583 0.469- 8 1.50 23 0.899 0.484 0.645- 8 1.50 24 0.831 0.668 0.641- 8 1.50 25 0.589 0.514 0.680- 9 1.49 26 0.729 0.459 0.764- 9 1.50 27 0.648 0.328 0.647- 9 1.49 28 0.560 0.385 0.386- 3 1.02 29 0.537 0.516 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) 0.297951650 0.453313070 0.519190280 0.736969740 0.498770790 0.551237620 0.584968380 0.456261940 0.418196910 0.366609220 0.568190950 0.539803300 0.182767110 0.463858730 0.495156860 0.342952310 0.318124070 0.524257450 0.697442860 0.481357190 0.414918370 0.840120400 0.560005940 0.578421480 0.672462580 0.448232400 0.661727730 0.439607630 0.587846590 0.436605960 0.308133030 0.667782810 0.552802230 0.425879560 0.549056990 0.637266960 0.158522400 0.584423960 0.492479960 0.131612640 0.406584520 0.585324630 0.158429520 0.411237150 0.386427860 0.405187800 0.297610920 0.429211370 0.266943890 0.238025170 0.516269580 0.392563540 0.300408950 0.630652140 0.416549940 0.609402930 0.364110350 0.722346530 0.584316510 0.351820540 0.738602920 0.381746550 0.360444180 0.884853340 0.582701370 0.469328240 0.898555560 0.484450850 0.645450510 0.831332860 0.667505490 0.640672480 0.589109370 0.513787600 0.680076780 0.729072800 0.459116220 0.764065230 0.648166550 0.328395060 0.646710770 0.559799700 0.384703150 0.385854190 0.536920130 0.515750500 0.427936610 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) 0.29795165 0.45331307 0.51919028 0.73696974 0.49877079 0.55123762 0.58496838 0.45626194 0.41819691 0.36660922 0.56819095 0.53980330 0.18276711 0.46385873 0.49515686 0.34295231 0.31812407 0.52425745 0.69744286 0.48135719 0.41491837 0.84012040 0.56000594 0.57842148 0.67246258 0.44823240 0.66172773 0.43960763 0.58784659 0.43660596 0.30813303 0.66778281 0.55280223 0.42587956 0.54905699 0.63726696 0.15852240 0.58442396 0.49247996 0.13161264 0.40658452 0.58532463 0.15842952 0.41123715 0.38642786 0.40518780 0.29761092 0.42921137 0.26694389 0.23802517 0.51626958 0.39256354 0.30040895 0.63065214 0.41654994 0.60940293 0.36411035 0.72234653 0.58431651 0.35182054 0.73860292 0.38174655 0.36044418 0.88485334 0.58270137 0.46932824 0.89855556 0.48445085 0.64545051 0.83133286 0.66750549 0.64067248 0.58910937 0.51378760 0.68007678 0.72907280 0.45911622 0.76406523 0.64816655 0.32839506 0.64671077 0.55979970 0.38470315 0.38585419 0.53692013 0.51575050 0.42793661 position of ions in cartesian coordinates (Angst): 4.46927475 5.43975684 6.23028336 11.05454610 5.98524948 6.61485144 8.77452570 5.47514328 5.01836292 5.49913830 6.81829140 6.47763960 2.74150665 5.56630476 5.94188232 5.14428465 3.81748884 6.29108940 10.46164290 5.77628628 4.97902044 12.60180600 6.72007128 6.94105776 10.08693870 5.37878880 7.94073276 6.59411445 7.05415908 5.23927152 4.62199545 8.01339372 6.63362676 6.38819340 6.58868388 7.64720352 2.37783600 7.01308752 5.90975952 1.97418960 4.87901424 7.02389556 2.37644280 4.93484580 4.63713432 6.07781700 3.57133104 5.15053644 4.00415835 2.85630204 6.19523496 5.88845310 3.60490740 7.56782568 6.24824910 7.31283516 4.36932420 10.83519795 7.01179812 4.22184648 11.07904380 4.58095860 4.32533016 13.27280010 6.99241644 5.63193888 13.47833340 5.81341020 7.74540612 12.46999290 8.01006588 7.68806976 8.83664055 6.16545120 8.16092136 10.93609200 5.50939464 9.16878276 9.72249825 3.94074072 7.76052924 8.39699550 4.61643780 4.63025028 8.05380195 6.18900600 5.13523932 -------------------------------------------------------------------------------------------------------- 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 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. 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 2427 Maximum index for augmentation-charges 4330 (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) : 0.4072443E+03 (-0.1590084E+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 = 1947.40618947 -Hartree energ DENC = -3459.59537322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.85161161 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03694963 eigenvalues EBANDS = -341.04658507 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.24427471 eV energy without entropy = 407.28122434 energy(sigma->0) = 407.25659125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4188632E+03 (-0.3991526E+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 = 1947.40618947 -Hartree energ DENC = -3459.59537322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.85161161 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01429133 eigenvalues EBANDS = -759.96102544 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.61892470 eV energy without entropy = -11.63321603 energy(sigma->0) = -11.62368847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1290625E+03 (-0.1283629E+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 = 1947.40618947 -Hartree energ DENC = -3459.59537322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.85161161 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01248142 eigenvalues EBANDS = -889.02172638 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.68143555 eV energy without entropy = -140.69391697 energy(sigma->0) = -140.68559602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8213522E+01 (-0.8194782E+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 = 1947.40618947 -Hartree energ DENC = -3459.59537322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.85161161 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01827003 eigenvalues EBANDS = -897.24103655 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.89495711 eV energy without entropy = -148.91322714 energy(sigma->0) = -148.90104712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2178776E+00 (-0.2177597E+00) number of electron 63.9999974 magnetization augmentation part 1.0287652 magnetization Broyden mixing: rms(total) = 0.24744E+01 rms(broyden)= 0.24733E+01 rms(prec ) = 0.27880E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3459.59537322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.85161161 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01853094 eigenvalues EBANDS = -897.45917505 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.11283470 eV energy without entropy = -149.13136564 energy(sigma->0) = -149.11901168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) : 0.1233636E+02 (-0.3652062E+01) number of electron 63.9999978 magnetization augmentation part 0.5908492 magnetization Broyden mixing: rms(total) = 0.13104E+01 rms(broyden)= 0.13102E+01 rms(prec ) = 0.14034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2743 1.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3572.34270835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.60969152 PAW double counting = 3163.80846783 -3065.10378062 entropy T*S EENTRO = 0.01760656 eigenvalues EBANDS = -778.81792960 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.77647177 eV energy without entropy = -136.79407833 energy(sigma->0) = -136.78234062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1486890E+01 (-0.4728957E+00) number of electron 63.9999978 magnetization augmentation part 0.4654185 magnetization Broyden mixing: rms(total) = 0.59769E+00 rms(broyden)= 0.59748E+00 rms(prec ) = 0.66055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 1.2804 1.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3617.27948159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.39613958 PAW double counting = 5326.21000802 -5228.00344251 entropy T*S EENTRO = 0.01598426 eigenvalues EBANDS = -735.68097023 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.28958156 eV energy without entropy = -135.30556582 energy(sigma->0) = -135.29490965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6303022E+00 (-0.9051797E-01) number of electron 63.9999978 magnetization augmentation part 0.4942339 magnetization Broyden mixing: rms(total) = 0.20707E+00 rms(broyden)= 0.20705E+00 rms(prec ) = 0.24939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 2.2158 1.1260 1.1260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3637.90478677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.21961966 PAW double counting = 6206.58828557 -6108.57908449 entropy T*S EENTRO = 0.01765550 eigenvalues EBANDS = -716.05314970 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.65927934 eV energy without entropy = -134.67693484 energy(sigma->0) = -134.66516451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1659800E+00 (-0.2697755E-01) number of electron 63.9999978 magnetization augmentation part 0.5009492 magnetization Broyden mixing: rms(total) = 0.56749E-01 rms(broyden)= 0.56702E-01 rms(prec ) = 0.94677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4277 2.2221 1.0737 1.2075 1.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3659.84977170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.71941473 PAW double counting = 6646.93142867 -6549.05581362 entropy T*S EENTRO = 0.01854101 eigenvalues EBANDS = -695.30927928 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49329930 eV energy without entropy = -134.51184031 energy(sigma->0) = -134.49947964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) : 0.2455777E-01 (-0.6441799E-02) number of electron 63.9999978 magnetization augmentation part 0.4935693 magnetization Broyden mixing: rms(total) = 0.39695E-01 rms(broyden)= 0.39675E-01 rms(prec ) = 0.66581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5645 2.2537 2.2537 0.9546 1.1801 1.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3669.04717083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.07569811 PAW double counting = 6652.87123944 -6554.98962699 entropy T*S EENTRO = 0.01895778 eigenvalues EBANDS = -686.45001994 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.46874154 eV energy without entropy = -134.48769932 energy(sigma->0) = -134.47506080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9217439E-02 (-0.1176007E-02) number of electron 63.9999978 magnetization augmentation part 0.4945195 magnetization Broyden mixing: rms(total) = 0.16164E-01 rms(broyden)= 0.16160E-01 rms(prec ) = 0.39248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 2.4825 2.4825 1.0103 1.0103 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3674.43607598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18114638 PAW double counting = 6599.22639458 -6501.30322926 entropy T*S EENTRO = 0.01850777 eigenvalues EBANDS = -681.19844849 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.45952410 eV energy without entropy = -134.47803186 energy(sigma->0) = -134.46569335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3616413E-02 (-0.6584403E-03) number of electron 63.9999978 magnetization augmentation part 0.4948955 magnetization Broyden mixing: rms(total) = 0.13471E-01 rms(broyden)= 0.13469E-01 rms(prec ) = 0.28205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6025 2.9481 2.5969 0.9555 1.1860 1.1860 1.1726 1.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3679.42836424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.34431765 PAW double counting = 6604.72517550 -6506.79383566 entropy T*S EENTRO = 0.01869111 eigenvalues EBANDS = -676.37407295 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.45590768 eV energy without entropy = -134.47459879 energy(sigma->0) = -134.46213805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) :-0.4509690E-02 (-0.5908368E-03) number of electron 63.9999978 magnetization augmentation part 0.4942591 magnetization Broyden mixing: rms(total) = 0.10143E-01 rms(broyden)= 0.10137E-01 rms(prec ) = 0.17319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7167 3.8671 2.3406 2.3406 1.1508 1.1508 0.9607 0.9617 0.9617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3683.55561881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.39658079 PAW double counting = 6578.06714047 -6480.12024523 entropy T*S EENTRO = 0.01898908 eigenvalues EBANDS = -672.31944458 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.46041737 eV energy without entropy = -134.47940645 energy(sigma->0) = -134.46674707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5727121E-02 (-0.2619686E-03) number of electron 63.9999978 magnetization augmentation part 0.4943469 magnetization Broyden mixing: rms(total) = 0.80216E-02 rms(broyden)= 0.80177E-02 rms(prec ) = 0.11788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7033 4.3605 2.3994 2.3994 1.1939 1.1939 0.9584 0.8866 0.9690 0.9690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3685.91083207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44147198 PAW double counting = 6583.40829365 -6485.46184844 entropy T*S EENTRO = 0.01892998 eigenvalues EBANDS = -670.01434051 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.46614450 eV energy without entropy = -134.48507448 energy(sigma->0) = -134.47245449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4569080E-02 (-0.1486727E-03) number of electron 63.9999978 magnetization augmentation part 0.4950778 magnetization Broyden mixing: rms(total) = 0.41106E-02 rms(broyden)= 0.41058E-02 rms(prec ) = 0.70545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7645 5.1536 2.3917 2.3917 1.2079 1.2079 1.2385 0.9869 0.9869 1.0399 1.0399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3686.45160186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.43362047 PAW double counting = 6582.16130854 -6484.21692122 entropy T*S EENTRO = 0.01885257 eigenvalues EBANDS = -669.46815297 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47071358 eV energy without entropy = -134.48956615 energy(sigma->0) = -134.47699777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4317108E-02 (-0.4939382E-04) number of electron 63.9999978 magnetization augmentation part 0.4948550 magnetization Broyden mixing: rms(total) = 0.41374E-02 rms(broyden)= 0.41358E-02 rms(prec ) = 0.58799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8060 5.7959 2.7990 2.2923 1.5752 1.2291 1.2291 1.0091 1.0091 1.0485 0.9392 0.9392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3686.72601272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.42294995 PAW double counting = 6585.47651637 -6487.53323474 entropy T*S EENTRO = 0.01887164 eigenvalues EBANDS = -669.18630210 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47503068 eV energy without entropy = -134.49390232 energy(sigma->0) = -134.48132123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2353906E-02 (-0.1298932E-04) number of electron 63.9999978 magnetization augmentation part 0.4950495 magnetization Broyden mixing: rms(total) = 0.30925E-02 rms(broyden)= 0.30923E-02 rms(prec ) = 0.44080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9236 6.7176 3.1083 2.2614 2.2614 1.0571 1.0571 1.1999 1.1999 1.2831 0.9482 0.9944 0.9944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3686.82583324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.41339194 PAW double counting = 6585.24872013 -6487.30483448 entropy T*S EENTRO = 0.01886269 eigenvalues EBANDS = -669.07987253 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47738459 eV energy without entropy = -134.49624728 energy(sigma->0) = -134.48367215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2616325E-02 (-0.5005214E-04) number of electron 63.9999978 magnetization augmentation part 0.4948880 magnetization Broyden mixing: rms(total) = 0.19034E-02 rms(broyden)= 0.19014E-02 rms(prec ) = 0.25681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9169 7.0661 3.5970 2.3700 2.3700 1.1200 1.1200 1.1785 1.1785 1.0329 1.0329 1.0742 0.9394 0.8407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3686.96083069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.41128447 PAW double counting = 6587.36064603 -6489.41654561 entropy T*S EENTRO = 0.01892622 eigenvalues EBANDS = -668.94566223 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48000091 eV energy without entropy = -134.49892713 energy(sigma->0) = -134.48630965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.6336548E-03 (-0.8579324E-05) number of electron 63.9999978 magnetization augmentation part 0.4947581 magnetization Broyden mixing: rms(total) = 0.14105E-02 rms(broyden)= 0.14096E-02 rms(prec ) = 0.18272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8867 7.5178 3.5892 2.3662 2.3662 1.1598 1.1598 1.1290 1.1290 0.9625 0.9625 1.1962 1.0116 1.0116 0.8524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3686.98224476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.40973029 PAW double counting = 6587.43704661 -6489.49386290 entropy T*S EENTRO = 0.01891586 eigenvalues EBANDS = -668.92240057 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48063457 eV energy without entropy = -134.49955043 energy(sigma->0) = -134.48693985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2952917E-03 (-0.4079197E-05) number of electron 63.9999978 magnetization augmentation part 0.4945671 magnetization Broyden mixing: rms(total) = 0.11496E-02 rms(broyden)= 0.11489E-02 rms(prec ) = 0.15019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9185 7.7619 3.9360 2.4433 2.4433 1.8207 1.0871 1.0871 1.2150 1.2150 0.9799 0.9799 1.1298 0.9036 0.8878 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3687.01733360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.41107796 PAW double counting = 6587.30120352 -6489.35822290 entropy T*S EENTRO = 0.01891116 eigenvalues EBANDS = -668.88874690 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48092986 eV energy without entropy = -134.49984102 energy(sigma->0) = -134.48723358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.4643936E-03 (-0.3929819E-05) number of electron 63.9999978 magnetization augmentation part 0.4946745 magnetization Broyden mixing: rms(total) = 0.61474E-03 rms(broyden)= 0.61425E-03 rms(prec ) = 0.80345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9956 8.1833 4.8311 2.7394 2.2132 2.2132 1.6129 1.0501 1.0501 1.1778 1.1778 0.9985 0.9985 0.9783 0.9783 0.9157 0.8110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3687.00879270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.41030060 PAW double counting = 6585.76938902 -6487.82564180 entropy T*S EENTRO = 0.01890534 eigenvalues EBANDS = -668.89773562 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48139425 eV energy without entropy = -134.50029960 energy(sigma->0) = -134.48769604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.1693107E-03 (-0.1445967E-05) number of electron 63.9999978 magnetization augmentation part 0.4947706 magnetization Broyden mixing: rms(total) = 0.35830E-03 rms(broyden)= 0.35790E-03 rms(prec ) = 0.44726E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9959 8.4623 5.2813 2.9170 2.4672 1.9547 1.0137 1.0137 1.0165 1.0165 1.2746 1.2746 1.1877 1.1877 1.0852 0.8757 0.9513 0.9513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3687.00895620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.41019467 PAW double counting = 6585.61588019 -6487.67220758 entropy T*S EENTRO = 0.01890105 eigenvalues EBANDS = -668.89755659 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48156357 eV energy without entropy = -134.50046461 energy(sigma->0) = -134.48786391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5630302E-04 (-0.3703451E-06) number of electron 63.9999978 magnetization augmentation part 0.4947910 magnetization Broyden mixing: rms(total) = 0.26228E-03 rms(broyden)= 0.26221E-03 rms(prec ) = 0.32369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0413 8.6827 5.7518 3.1298 2.4864 1.8673 1.8673 1.8634 1.0271 1.0271 1.0107 1.0107 1.1534 1.1534 1.0297 1.0297 0.9112 0.9112 0.8312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3687.00432883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.40991487 PAW double counting = 6585.81156031 -6487.86784612 entropy T*S EENTRO = 0.01890155 eigenvalues EBANDS = -668.90200255 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48161987 eV energy without entropy = -134.50052142 energy(sigma->0) = -134.48792039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.4171480E-04 (-0.2726079E-06) number of electron 63.9999978 magnetization augmentation part 0.4947627 magnetization Broyden mixing: rms(total) = 0.90483E-04 rms(broyden)= 0.90389E-04 rms(prec ) = 0.12358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0998 9.0192 6.2529 3.6900 2.6564 2.3701 2.0786 1.0284 1.0284 1.3371 1.3371 1.0089 1.0089 1.1788 1.1788 0.9543 0.9543 1.0317 0.9655 0.8173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3687.01617613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.41038538 PAW double counting = 6586.39018436 -6488.44656245 entropy T*S EENTRO = 0.01890346 eigenvalues EBANDS = -668.89057711 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48166158 eV energy without entropy = -134.50056505 energy(sigma->0) = -134.48796274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1457506E-04 (-0.1538514E-06) number of electron 63.9999978 magnetization augmentation part 0.4947370 magnetization Broyden mixing: rms(total) = 0.11269E-03 rms(broyden)= 0.11264E-03 rms(prec ) = 0.12817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0842 9.0479 6.4073 3.7315 2.7042 2.4264 1.8952 1.7133 1.7133 1.0348 1.0348 1.0021 1.0021 1.1596 1.1596 1.0065 1.0065 0.9567 0.9170 0.9170 0.8476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3687.02236556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.41055882 PAW double counting = 6586.49926484 -6488.55570077 entropy T*S EENTRO = 0.01890448 eigenvalues EBANDS = -668.88451886 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48167616 eV energy without entropy = -134.50058063 energy(sigma->0) = -134.48797765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.3629188E-05 (-0.3489339E-07) number of electron 63.9999978 magnetization augmentation part 0.4947370 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1947.40618947 -Hartree energ DENC = -3687.02207372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.41042527 PAW double counting = 6586.29713241 -6488.35353532 entropy T*S EENTRO = 0.01890383 eigenvalues EBANDS = -668.88471317 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48167979 eV energy without entropy = -134.50058362 energy(sigma->0) = -134.48798107 -------------------------------------------------------------------------------------------------------- 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 -72.5165 2 -71.7571 3 -71.7234 4 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104.45470 1.69392 0.55922 0.46159 augment -20.36874 -20.02365 -20.92154 0.05037 0.24083 -0.28699 Kinetic 774.14899 791.26549 791.93966 -6.34850 -0.83315 -5.29982 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.9225833 -2.6923863 -3.1670874 -1.0315094 0.0782737 -0.2734912 in kB -1.4260738 -1.9970742 -2.3491832 -0.7651208 0.0580594 -0.2028617 external PRESSURE = -1.9241104 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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----------------------------------------------------------------------------------- 4.46927 5.43976 6.23028 0.038307 0.049302 -0.012337 11.05455 5.98525 6.61485 0.023206 0.018684 0.041383 8.77453 5.47514 5.01836 0.560599 -0.288280 -0.033510 5.49914 6.81829 6.47764 -0.189258 -0.054878 0.219220 2.74151 5.56630 5.94188 -0.040478 0.011616 -0.004467 5.14428 3.81749 6.29109 0.011796 -0.038096 0.022231 10.46164 5.77629 4.97902 -0.074256 -0.120674 -0.017640 12.60181 6.72007 6.94106 -0.024083 -0.007627 -0.012704 10.08694 5.37879 7.94073 0.035202 0.008595 -0.051749 6.59411 7.05416 5.23927 -0.492947 0.408534 -0.050130 4.62200 8.01339 6.63363 0.018357 -0.003036 -0.018443 6.38819 6.58868 7.64720 -0.013267 0.012929 -0.038732 2.37784 7.01309 5.90976 0.008401 -0.007021 -0.006757 1.97419 4.87901 7.02390 0.009217 0.008742 -0.014384 2.37644 4.93485 4.63713 0.004963 -0.002204 0.006515 6.07782 3.57133 5.15054 -0.014423 -0.006322 -0.004394 4.00416 2.85630 6.19523 0.009964 0.013252 0.006816 5.88845 3.60491 7.56783 -0.008234 0.001913 -0.015861 6.24825 7.31284 4.36932 -0.006665 0.027280 -0.017740 10.83520 7.01180 4.22185 0.007951 0.001250 0.003314 11.07904 4.58096 4.32533 0.044441 0.017324 -0.012291 13.27280 6.99242 5.63194 -0.000659 0.005019 0.007956 13.47833 5.81341 7.74541 0.000748 0.006462 -0.004734 12.46999 8.01007 7.68807 0.007153 -0.006460 0.001570 8.83664 6.16545 8.16092 0.012728 -0.008667 0.010999 10.93609 5.50939 9.16878 -0.009331 -0.003537 -0.000170 9.72250 3.94074 7.76053 -0.002760 0.006138 0.015886 8.39700 4.61644 4.63025 0.040720 -0.031799 -0.006265 8.05380 6.18901 5.13524 0.042607 -0.018441 -0.013584 ----------------------------------------------------------------------------------- total drift: 0.005408 -0.006712 -0.008076 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4816797874 eV energy without entropy= -134.5005836222 energy(sigma->0) = -134.48798107 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.968 2.194 0.006 3.169 2 0.969 2.198 0.006 3.173 3 0.960 2.254 0.013 3.227 4 0.682 0.970 0.259 1.911 5 0.693 0.987 0.166 1.846 6 0.693 0.992 0.164 1.848 7 0.678 0.983 0.241 1.902 8 0.690 0.991 0.170 1.851 9 0.690 0.986 0.169 1.845 10 1.246 2.953 0.010 4.209 11 0.151 0.001 0.000 0.152 12 0.151 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 0.150 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 0.155 0.005 0.000 0.159 -------------------------------------------------- tot 11.15 15.53 1.20 27.88 total amount of memory used by VASP MPI-rank0 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. 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): 150.161 User time (sec): 148.885 System time (sec): 1.276 Elapsed time (sec): 150.366 Maximum memory used (kb): 1207280. Average memory used (kb): N/A Minor page faults: 159794 Major page faults: 0 Voluntary context switches: 3212