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 21:43:40 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 0.274 0.471 0.521- 4 1.74 5 1.75 6 1.76 2 0.759 0.482 0.549- 8 1.74 7 1.75 9 1.75 3 0.607 0.440 0.416- 28 1.01 29 1.02 7 1.72 4 0.343 0.586 0.542- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.159 0.481 0.497- 13 1.49 14 1.49 15 1.50 1 1.75 6 0.319 0.336 0.526- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.720 0.465 0.413- 20 1.49 21 1.50 3 1.72 2 1.75 8 0.862 0.544 0.577- 23 1.49 24 1.50 22 1.50 2 1.74 9 0.695 0.432 0.660- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.416 0.605 0.439- 19 0.97 4 1.67 11 0.284 0.685 0.555- 4 1.49 12 0.402 0.567 0.639- 4 1.49 13 0.135 0.602 0.495- 5 1.49 14 0.108 0.424 0.587- 5 1.49 15 0.135 0.429 0.389- 5 1.50 16 0.381 0.315 0.431- 6 1.49 17 0.243 0.256 0.518- 6 1.49 18 0.369 0.318 0.633- 6 1.49 19 0.393 0.627 0.366- 10 0.97 20 0.744 0.568 0.350- 7 1.49 21 0.761 0.365 0.358- 7 1.50 22 0.907 0.566 0.467- 8 1.50 23 0.921 0.468 0.643- 8 1.49 24 0.853 0.651 0.639- 8 1.50 25 0.611 0.497 0.678- 9 1.49 26 0.751 0.443 0.762- 9 1.50 27 0.670 0.312 0.645- 9 1.49 28 0.582 0.368 0.384- 3 1.01 29 0.559 0.499 0.426- 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) 0.274202450 0.470842780 0.521404550 0.759055790 0.482394450 0.549186520 0.606833460 0.439992420 0.416220680 0.343051470 0.585825490 0.541582550 0.159122890 0.481458760 0.497281580 0.319229370 0.335812940 0.526313020 0.719651650 0.465078030 0.412992530 0.862255940 0.543619690 0.576502560 0.694573190 0.431798210 0.659823230 0.416046040 0.605209740 0.438791540 0.284399880 0.685307690 0.555020020 0.402142440 0.566607290 0.639376130 0.134819330 0.601959400 0.494557890 0.107929800 0.424186800 0.587355230 0.134713780 0.428786110 0.388564350 0.381486420 0.315129130 0.431329250 0.243291060 0.255613390 0.518441340 0.368841520 0.317960900 0.632724390 0.392853850 0.626919250 0.366372700 0.744468790 0.567847240 0.349880460 0.760655420 0.365387830 0.358474480 0.906978910 0.566312670 0.467368890 0.920621740 0.468088130 0.643427920 0.853451480 0.651063080 0.638681370 0.611247220 0.497381280 0.678070600 0.751171680 0.442710070 0.762048380 0.670319950 0.312044640 0.644762190 0.581851410 0.368359570 0.383906900 0.559167020 0.499271370 0.425959320 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) 0.27420245 0.47084278 0.52140455 0.75905579 0.48239445 0.54918652 0.60683346 0.43999242 0.41622068 0.34305147 0.58582549 0.54158255 0.15912289 0.48145876 0.49728158 0.31922937 0.33581294 0.52631302 0.71965165 0.46507803 0.41299253 0.86225594 0.54361969 0.57650256 0.69457319 0.43179821 0.65982323 0.41604604 0.60520974 0.43879154 0.28439988 0.68530769 0.55502002 0.40214244 0.56660729 0.63937613 0.13481933 0.60195940 0.49455789 0.10792980 0.42418680 0.58735523 0.13471378 0.42878611 0.38856435 0.38148642 0.31512913 0.43132925 0.24329106 0.25561339 0.51844134 0.36884152 0.31796090 0.63272439 0.39285385 0.62691925 0.36637270 0.74446879 0.56784724 0.34988046 0.76065542 0.36538783 0.35847448 0.90697891 0.56631267 0.46736889 0.92062174 0.46808813 0.64342792 0.85345148 0.65106308 0.63868137 0.61124722 0.49738128 0.67807060 0.75117168 0.44271007 0.76204838 0.67031995 0.31204464 0.64476219 0.58185141 0.36835957 0.38390690 0.55916702 0.49927137 0.42595932 position of ions in cartesian coordinates (Angst): 4.11303675 5.65011336 6.25685460 11.38583685 5.78873340 6.59023824 9.10250190 5.27990904 4.99464816 5.14577205 7.02990588 6.49899060 2.38684335 5.77750512 5.96737896 4.78844055 4.02975528 6.31575624 10.79477475 5.58093636 4.95591036 12.93383910 6.52343628 6.91803072 10.41859785 5.18157852 7.91787876 6.24069060 7.26251688 5.26549848 4.26599820 8.22369228 6.66024024 6.03213660 6.79928748 7.67251356 2.02228995 7.22351280 5.93469468 1.61894700 5.09024160 7.04826276 2.02070670 5.14543332 4.66277220 5.72229630 3.78154956 5.17595100 3.64936590 3.06736068 6.22129608 5.53262280 3.81553080 7.59269268 5.89280775 7.52303100 4.39647240 11.16703185 6.81416688 4.19856552 11.40983130 4.38465396 4.30169376 13.60468365 6.79575204 5.60842668 13.80932610 5.61705756 7.72113504 12.80177220 7.81275696 7.66417644 9.16870830 5.96857536 8.13684720 11.26757520 5.31252084 9.14458056 10.05479925 3.74453568 7.73714628 8.72777115 4.42031484 4.60688280 8.38750530 5.99125644 5.11151184 -------------------------------------------------------------------------------------------------------- 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 2438 Maximum index for augmentation-charges 4332 (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) : 0.4040271E+03 (-0.1591382E+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 = 1762.60147647 -Hartree energ DENC = -3276.27094399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49788218 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00632666 eigenvalues EBANDS = -342.46037423 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.02709533 eV energy without entropy = 404.03342199 energy(sigma->0) = 404.02920421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4174323E+03 (-0.3984917E+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 = 1762.60147647 -Hartree energ DENC = -3276.27094399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49788218 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00291195 eigenvalues EBANDS = -759.90191085 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.40520268 eV energy without entropy = -13.40811464 energy(sigma->0) = -13.40617333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1271691E+03 (-0.1265180E+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 = 1762.60147647 -Hartree energ DENC = -3276.27094399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49788218 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01320740 eigenvalues EBANDS = -887.08130764 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.57430403 eV energy without entropy = -140.58751142 energy(sigma->0) = -140.57870649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8436195E+01 (-0.8419025E+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 = 1762.60147647 -Hartree energ DENC = -3276.27094399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49788218 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01964508 eigenvalues EBANDS = -895.52393998 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.01049868 eV energy without entropy = -149.03014377 energy(sigma->0) = -149.01704704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2285799E+00 (-0.2284691E+00) number of electron 64.0000017 magnetization augmentation part 1.0306474 magnetization Broyden mixing: rms(total) = 0.24785E+01 rms(broyden)= 0.24773E+01 rms(prec ) = 0.27928E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3276.27094399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49788218 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02003290 eigenvalues EBANDS = -895.75290772 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.23907860 eV energy without entropy = -149.25911151 energy(sigma->0) = -149.24575624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1240764E+02 (-0.3764416E+01) number of electron 64.0000020 magnetization augmentation part 0.5839873 magnetization Broyden mixing: rms(total) = 0.13086E+01 rms(broyden)= 0.13084E+01 rms(prec ) = 0.14008E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 1.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3389.98621538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.35515427 PAW double counting = 3164.15944316 -3065.46061886 entropy T*S EENTRO = 0.02654717 eigenvalues EBANDS = -776.17321823 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.83143995 eV energy without entropy = -136.85798712 energy(sigma->0) = -136.84028901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1452427E+01 (-0.4703317E+00) number of electron 64.0000020 magnetization augmentation part 0.4630192 magnetization Broyden mixing: rms(total) = 0.60144E+00 rms(broyden)= 0.60124E+00 rms(prec ) = 0.66380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 1.2480 1.4035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3433.88503165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.09748238 PAW double counting = 5293.65511156 -5195.43508010 entropy T*S EENTRO = 0.02351841 eigenvalues EBANDS = -734.08248178 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.37901327 eV energy without entropy = -135.40253168 energy(sigma->0) = -135.38685274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6305497E+00 (-0.9257329E-01) number of electron 64.0000020 magnetization augmentation part 0.4931879 magnetization Broyden mixing: rms(total) = 0.20963E+00 rms(broyden)= 0.20960E+00 rms(prec ) = 0.25009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4838 2.2238 1.1138 1.1138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3454.66534933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96876704 PAW double counting = 6190.80813788 -6092.78941930 entropy T*S EENTRO = 0.01988628 eigenvalues EBANDS = -714.33795401 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.74846353 eV energy without entropy = -134.76834981 energy(sigma->0) = -134.75509229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1551139E+00 (-0.2888214E-01) number of electron 64.0000019 magnetization augmentation part 0.4991905 magnetization Broyden mixing: rms(total) = 0.59565E-01 rms(broyden)= 0.59518E-01 rms(prec ) = 0.95190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 2.2108 1.1573 1.1573 0.9735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3475.99566503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.45915017 PAW double counting = 6649.84986917 -6551.96686371 entropy T*S EENTRO = 0.01811250 eigenvalues EBANDS = -694.20542063 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59334963 eV energy without entropy = -134.61146212 energy(sigma->0) = -134.59938713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1984172E-01 (-0.4861789E-02) number of electron 64.0000020 magnetization augmentation part 0.4932516 magnetization Broyden mixing: rms(total) = 0.40073E-01 rms(broyden)= 0.40054E-01 rms(prec ) = 0.68341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 1.9932 1.9932 0.9542 1.1699 1.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3483.08472828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.73778131 PAW double counting = 6649.69724025 -6551.80805699 entropy T*S EENTRO = 0.01748260 eigenvalues EBANDS = -687.38069470 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57350791 eV energy without entropy = -134.59099050 energy(sigma->0) = -134.57933544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.9180517E-02 (-0.9830199E-03) number of electron 64.0000020 magnetization augmentation part 0.4924063 magnetization Broyden mixing: rms(total) = 0.17173E-01 rms(broyden)= 0.17168E-01 rms(prec ) = 0.42925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5461 2.5029 2.5029 1.0066 1.0066 1.1289 1.1289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3488.57976131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.88367684 PAW double counting = 6611.19389235 -6513.27130843 entropy T*S EENTRO = 0.01883023 eigenvalues EBANDS = -682.05712499 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56432739 eV energy without entropy = -134.58315762 energy(sigma->0) = -134.57060413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.5504779E-02 (-0.7889321E-03) number of electron 64.0000020 magnetization augmentation part 0.4923938 magnetization Broyden mixing: rms(total) = 0.12736E-01 rms(broyden)= 0.12734E-01 rms(prec ) = 0.27599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6217 3.0034 2.5858 0.9589 1.2298 1.2298 1.1721 1.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3495.21034894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.09272267 PAW double counting = 6597.58023071 -6499.63959026 entropy T*S EENTRO = 0.01870960 eigenvalues EBANDS = -675.64801430 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55882261 eV energy without entropy = -134.57753221 energy(sigma->0) = -134.56505914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4959062E-02 (-0.6546132E-03) number of electron 64.0000020 magnetization augmentation part 0.4919538 magnetization Broyden mixing: rms(total) = 0.10291E-01 rms(broyden)= 0.10286E-01 rms(prec ) = 0.17029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6883 3.6367 2.3125 2.3125 0.9495 1.0855 1.0855 1.0619 1.0619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3499.46677457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14443876 PAW double counting = 6569.82780995 -6471.87377737 entropy T*S EENTRO = 0.01766943 eigenvalues EBANDS = -671.46061579 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56378167 eV energy without entropy = -134.58145110 energy(sigma->0) = -134.56967148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5958403E-02 (-0.2290464E-03) number of electron 64.0000020 magnetization augmentation part 0.4928257 magnetization Broyden mixing: rms(total) = 0.57131E-02 rms(broyden)= 0.57101E-02 rms(prec ) = 0.95909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8226 4.9013 2.6223 2.2357 1.2553 1.2553 0.9758 0.9758 1.0911 1.0911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3501.52098581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17927655 PAW double counting = 6577.05654888 -6479.10363436 entropy T*S EENTRO = 0.01820768 eigenvalues EBANDS = -669.44662093 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56974007 eV energy without entropy = -134.58794776 energy(sigma->0) = -134.57580930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4650165E-02 (-0.1385769E-03) number of electron 64.0000020 magnetization augmentation part 0.4929189 magnetization Broyden mixing: rms(total) = 0.46708E-02 rms(broyden)= 0.46676E-02 rms(prec ) = 0.69852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8091 5.5917 2.5828 2.2799 1.2252 1.2252 0.9789 0.9789 1.1298 1.0492 1.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3502.40617909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17560582 PAW double counting = 6574.58899250 -6476.63628702 entropy T*S EENTRO = 0.01864001 eigenvalues EBANDS = -668.56263037 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57439024 eV energy without entropy = -134.59303025 energy(sigma->0) = -134.58060358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3045072E-02 (-0.3055940E-04) number of electron 64.0000020 magnetization augmentation part 0.4927907 magnetization Broyden mixing: rms(total) = 0.25585E-02 rms(broyden)= 0.25580E-02 rms(prec ) = 0.45035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9427 6.4717 2.9621 2.3645 1.9825 1.2761 1.2761 1.0820 1.0820 1.0501 0.9112 0.9112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3502.51618507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16759454 PAW double counting = 6578.43192264 -6480.47918052 entropy T*S EENTRO = 0.01836370 eigenvalues EBANDS = -668.44741853 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57743531 eV energy without entropy = -134.59579902 energy(sigma->0) = -134.58355655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4125903E-02 (-0.6214896E-04) number of electron 64.0000020 magnetization augmentation part 0.4926786 magnetization Broyden mixing: rms(total) = 0.20499E-02 rms(broyden)= 0.20484E-02 rms(prec ) = 0.29265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9752 7.1670 3.4514 2.3457 2.3457 1.0328 1.0328 1.1879 1.1879 1.0503 0.9331 0.9836 0.9836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3502.67480798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15688325 PAW double counting = 6582.88687599 -6484.93486230 entropy T*S EENTRO = 0.01824456 eigenvalues EBANDS = -668.28136265 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58156121 eV energy without entropy = -134.59980578 energy(sigma->0) = -134.58764274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1079984E-02 (-0.7532286E-05) number of electron 64.0000020 magnetization augmentation part 0.4924626 magnetization Broyden mixing: rms(total) = 0.15365E-02 rms(broyden)= 0.15361E-02 rms(prec ) = 0.21087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0150 7.7104 3.5645 2.3865 2.3865 1.0995 1.0995 1.2145 1.2145 1.3568 1.3568 0.9380 0.9380 0.9289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3502.73811176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15602445 PAW double counting = 6582.65629401 -6484.70504376 entropy T*S EENTRO = 0.01835584 eigenvalues EBANDS = -668.21762790 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58264120 eV energy without entropy = -134.60099704 energy(sigma->0) = -134.58875981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.9018598E-03 (-0.1256435E-04) number of electron 64.0000020 magnetization augmentation part 0.4924255 magnetization Broyden mixing: rms(total) = 0.13079E-02 rms(broyden)= 0.13070E-02 rms(prec ) = 0.16269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0077 7.8856 3.9116 2.4950 2.4950 1.8545 1.0472 1.0472 1.2217 1.2217 1.1435 0.9294 0.9294 0.9629 0.9629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3502.76733191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15597055 PAW double counting = 6579.73776921 -6481.78637249 entropy T*S EENTRO = 0.01844967 eigenvalues EBANDS = -668.18949601 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58354306 eV energy without entropy = -134.60199273 energy(sigma->0) = -134.58969295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.2995074E-03 (-0.1793215E-05) number of electron 64.0000020 magnetization augmentation part 0.4925070 magnetization Broyden mixing: rms(total) = 0.10987E-02 rms(broyden)= 0.10985E-02 rms(prec ) = 0.12988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0525 8.2330 4.6678 2.8259 2.4680 2.0688 1.0667 1.0667 1.2287 1.2287 1.0753 1.0753 1.0454 0.9320 0.9320 0.8738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3502.74638021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15481929 PAW double counting = 6578.89684380 -6480.94501960 entropy T*S EENTRO = 0.01843324 eigenvalues EBANDS = -668.21000699 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58384257 eV energy without entropy = -134.60227580 energy(sigma->0) = -134.58998698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.1287210E-03 (-0.1723013E-05) number of electron 64.0000020 magnetization augmentation part 0.4926236 magnetization Broyden mixing: rms(total) = 0.66820E-03 rms(broyden)= 0.66793E-03 rms(prec ) = 0.78666E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0255 8.3161 4.9580 2.7987 2.4644 2.0444 1.1192 1.1192 1.0635 1.0635 1.2259 1.2259 0.9397 0.9792 0.9792 1.0557 1.0557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3502.74728356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15486600 PAW double counting = 6578.83551355 -6480.88340699 entropy T*S EENTRO = 0.01839377 eigenvalues EBANDS = -668.20952197 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58397129 eV energy without entropy = -134.60236506 energy(sigma->0) = -134.59010254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4481108E-04 (-0.1119642E-05) number of electron 64.0000020 magnetization augmentation part 0.4925519 magnetization Broyden mixing: rms(total) = 0.24825E-03 rms(broyden)= 0.24750E-03 rms(prec ) = 0.34256E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0525 8.6313 5.4373 2.9616 2.4693 1.8642 1.8642 1.1475 1.1475 1.0847 1.0847 1.1995 1.1995 1.0183 1.0183 0.9780 0.8934 0.8934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3502.76192716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15548387 PAW double counting = 6579.43983031 -6481.48793795 entropy T*S EENTRO = 0.01835354 eigenvalues EBANDS = -668.19528660 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58401610 eV energy without entropy = -134.60236964 energy(sigma->0) = -134.59013394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.5993761E-04 (-0.4415424E-06) number of electron 64.0000020 magnetization augmentation part 0.4925109 magnetization Broyden mixing: rms(total) = 0.29238E-03 rms(broyden)= 0.29229E-03 rms(prec ) = 0.33832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0437 8.6991 5.7358 3.0300 2.5827 2.2208 1.8188 1.0908 1.0908 1.0732 1.0732 1.2050 1.2050 1.2321 0.9788 0.9788 0.9487 0.9487 0.8743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3502.76932415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15560920 PAW double counting = 6579.73985445 -6481.78800146 entropy T*S EENTRO = 0.01835894 eigenvalues EBANDS = -668.18804093 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58407604 eV energy without entropy = -134.60243497 energy(sigma->0) = -134.59019568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1793143E-04 (-0.1472344E-06) number of electron 64.0000020 magnetization augmentation part 0.4925157 magnetization Broyden mixing: rms(total) = 0.26790E-03 rms(broyden)= 0.26787E-03 rms(prec ) = 0.30296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0555 8.7081 6.0493 3.1833 2.6489 2.2907 1.2956 1.2956 1.4457 1.4457 1.1185 1.1185 1.2817 1.2817 1.1121 1.1121 0.9222 0.9222 0.9113 0.9113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3502.76427907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15535137 PAW double counting = 6579.66968256 -6481.71769670 entropy T*S EENTRO = 0.01835728 eigenvalues EBANDS = -668.19297730 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58409397 eV energy without entropy = -134.60245124 energy(sigma->0) = -134.59021306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.1162621E-04 (-0.2489843E-06) number of electron 64.0000020 magnetization augmentation part 0.4925753 magnetization Broyden mixing: rms(total) = 0.32926E-03 rms(broyden)= 0.32917E-03 rms(prec ) = 0.37194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0997 9.0927 6.3080 3.8303 2.6505 2.4669 1.9797 1.5892 1.5892 1.1173 1.1173 1.1059 1.1059 1.1993 1.1993 0.9330 0.9330 1.0395 0.9521 0.9521 0.8338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3502.76021496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15503594 PAW double counting = 6579.48130145 -6481.52921777 entropy T*S EENTRO = 0.01836823 eigenvalues EBANDS = -668.19684639 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58410559 eV energy without entropy = -134.60247382 energy(sigma->0) = -134.59022834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4845474E-05 (-0.1850510E-06) number of electron 64.0000020 magnetization augmentation part 0.4925753 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.60147647 -Hartree energ DENC = -3502.76637993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15528519 PAW double counting = 6579.62311416 -6481.67120250 entropy T*S EENTRO = 0.01838262 eigenvalues EBANDS = -668.19077788 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58411044 eV energy without entropy = -134.60249306 energy(sigma->0) = -134.59023798 -------------------------------------------------------------------------------------------------------- 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 -72.4029 2 -71.8989 3 -72.0929 4 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-0.6102 -0.00000 34 -0.2502 -0.00000 35 -0.0528 -0.00000 36 0.1062 -0.00000 37 0.1529 -0.00000 38 0.4502 0.00000 39 0.4937 0.00000 40 0.6941 0.00000 41 0.7703 0.00000 42 0.7976 0.00000 43 0.8724 0.00000 44 0.9027 0.00000 45 0.9725 0.00000 46 1.0235 0.00000 47 1.1381 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.5771 2.00000 2 -20.2817 2.00000 3 -20.1566 2.00000 4 -19.5456 2.00000 5 -13.5775 2.00000 6 -13.0236 2.00000 7 -12.7113 2.00000 8 -12.6524 2.00000 9 -12.2040 2.00000 10 -11.3242 2.00000 11 -11.1516 2.00000 12 -10.7767 2.00000 13 -9.3740 2.00000 14 -9.2759 2.00000 15 -9.1033 2.00000 16 -8.8601 2.00000 17 -8.7592 2.00000 18 -8.3734 2.00000 19 -8.2295 2.00000 20 -7.9796 2.00000 21 -7.8370 2.00000 22 -7.6496 2.00000 23 -7.4364 2.00000 24 -7.2908 2.00000 25 -7.2658 2.00000 26 -7.2198 2.00000 27 -7.1414 2.00000 28 -6.9526 2.00000 29 -6.9201 2.00000 30 -5.8403 2.00000 31 -5.4060 2.02584 32 -5.1955 1.97406 33 -0.6110 -0.00000 34 -0.3217 -0.00000 35 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-0.001 -0.006 -3.433 1.647 0.029 0.005 -0.009 -0.004 0.001 0.004 -0.021 0.029 2.359 0.014 0.022 -0.432 -0.008 -0.006 -0.001 0.005 0.014 2.058 0.054 -0.008 -0.243 -0.033 0.015 -0.009 0.022 0.054 2.351 -0.006 -0.033 -0.430 0.004 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010 -0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2171.85316 -200.60350 -208.65010 189.02341 -66.93659 19.50059 Hartree 2511.73954 508.65887 482.37714 99.49494 -51.75197 11.74978 E(xc) -230.17393 -230.82217 -230.75631 0.19206 -0.02036 0.12226 Local -5323.63236 -962.17371 -927.23652 -285.01305 119.13837 -26.25100 n-local 108.71365 106.60607 104.36703 1.30457 0.64124 0.28850 augment -20.33073 -20.06685 -20.90176 0.07914 0.22292 -0.26883 Kinetic 772.74990 789.63564 792.04080 -5.04839 -1.29737 -5.19072 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.6114782 -3.2963511 -3.2904248 0.0326885 -0.0037662 -0.0494076 in kB -2.6788095 -2.4450644 -2.4406685 0.0242467 -0.0027936 -0.0366480 external PRESSURE = -2.5215141 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 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.537E+02 0.231E+02 -.183E+02 -.537E+02 -.217E+02 0.186E+02 0.794E-02 -.136E+01 -.304E+00 -.105E-03 0.120E-03 0.750E-04 -.501E+02 -.927E+01 -.277E+02 0.493E+02 0.973E+01 0.265E+02 0.797E+00 -.447E+00 0.122E+01 0.847E-04 -.209E-04 0.767E-04 0.334E+02 0.407E+02 0.646E+02 -.270E+02 -.407E+02 -.580E+02 -.631E+01 -.526E-01 -.663E+01 0.853E-04 0.582E-04 -.760E-04 0.256E+02 -.941E+02 -.101E+03 -.261E+02 0.953E+02 0.103E+03 0.537E+00 -.118E+01 -.229E+01 -.571E-03 -.204E-04 0.425E-03 0.115E+03 -.374E+01 0.204E+02 -.118E+03 0.418E+01 -.208E+02 0.243E+01 -.442E+00 0.350E+00 0.105E-04 0.310E-04 0.261E-04 -.140E+02 0.138E+03 -.137E+02 0.146E+02 -.140E+03 0.138E+02 -.563E+00 0.205E+01 -.180E+00 -.792E-04 -.456E-04 0.296E-04 -.671E+02 0.154E+01 0.120E+03 0.670E+02 -.186E+01 -.122E+03 0.324E-01 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----------------------------------------------------------------------------------- 4.11304 5.65011 6.25685 0.023666 0.041324 0.005220 11.38584 5.78873 6.59024 0.005450 0.005681 0.033845 9.10250 5.27991 4.99465 0.186291 -0.073021 -0.014369 5.14577 7.02991 6.49899 -0.025685 -0.023016 0.057885 2.38684 5.77751 5.96738 -0.005396 -0.002936 -0.008459 4.78844 4.02976 6.31576 0.009375 -0.010953 0.005255 10.79477 5.58094 4.95591 -0.095450 -0.031339 0.000616 12.93384 6.52344 6.91803 -0.018214 -0.000656 -0.018340 10.41860 5.18158 7.91788 -0.001173 0.012956 -0.021351 6.24069 7.26252 5.26550 0.056372 -0.018432 -0.060389 4.26600 8.22369 6.66024 0.007253 -0.014107 0.003484 6.03214 6.79929 7.67251 -0.016540 0.001553 -0.020621 2.02229 7.22351 5.93469 0.001314 0.002988 -0.006420 1.61895 5.09024 7.04826 0.001801 0.004508 -0.008039 2.02071 5.14543 4.66277 0.000886 0.000063 0.006960 5.72230 3.78155 5.17595 0.001042 -0.004090 -0.001824 3.64937 3.06736 6.22130 0.009526 0.004291 0.008516 5.53262 3.81553 7.59269 -0.003928 0.000914 -0.011843 5.89281 7.52303 4.39647 0.019563 -0.010838 0.025172 11.16703 6.81417 4.19857 0.005358 0.010017 -0.007755 11.40983 4.38465 4.30169 -0.017604 0.008165 0.000326 13.60468 6.79575 5.60843 -0.001644 0.000775 0.006739 13.80933 5.61706 7.72114 -0.004574 -0.006441 0.001926 12.80177 7.81276 7.66418 -0.003207 0.001788 0.003950 9.16871 5.96858 8.13685 -0.000512 -0.001311 -0.002897 11.26758 5.31252 9.14458 0.003064 -0.000588 0.003368 10.05480 3.74454 7.73715 0.002801 -0.006024 0.003133 8.72777 4.42031 4.60688 -0.030932 0.001678 -0.001849 8.38751 5.99126 5.11151 -0.108901 0.107051 0.017761 ----------------------------------------------------------------------------------- total drift: 0.013394 0.011590 -0.015225 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5841104386 eV energy without entropy= -134.6024930615 energy(sigma->0) = -134.59023798 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.194 0.006 3.169 2 0.969 2.198 0.006 3.173 3 0.956 2.251 0.013 3.220 4 0.681 0.969 0.261 1.911 5 0.693 0.988 0.167 1.848 6 0.693 0.992 0.164 1.849 7 0.678 0.981 0.240 1.899 8 0.690 0.992 0.169 1.851 9 0.690 0.986 0.168 1.845 10 1.246 2.941 0.010 4.197 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 0.152 0.001 0.000 0.152 21 0.151 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 0.150 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 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 11.15 15.52 1.21 27.87 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): 149.721 User time (sec): 148.573 System time (sec): 1.148 Elapsed time (sec): 149.869 Maximum memory used (kb): 1200552. Average memory used (kb): N/A Minor page faults: 156513 Major page faults: 0 Voluntary context switches: 2663