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 21:33:13 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 1.76 6 1.76 2 0.759 0.482 0.549- 8 1.74 9 1.75 7 1.75 3 0.607 0.440 0.416- 28 1.02 29 1.02 7 1.71 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 1.49 1 1.76 6 0.319 0.336 0.526- 18 1.49 16 1.49 17 1.49 1 1.76 7 0.720 0.465 0.413- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.862 0.544 0.576- 23 1.50 22 1.50 24 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 1.49 16 0.382 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 1.50 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 1.50 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 1.02 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) 0.274265040 0.470861810 0.521300470 0.759077240 0.482391960 0.549268110 0.607075890 0.439883110 0.416227410 0.342922610 0.585739700 0.541913490 0.159080500 0.481407470 0.497267050 0.319265700 0.335672810 0.526367640 0.719550360 0.464978360 0.412948860 0.862227910 0.543627110 0.576451970 0.694570080 0.431853570 0.659758220 0.415921020 0.605395330 0.438716150 0.284446420 0.685331550 0.554912420 0.402192940 0.566605730 0.639377150 0.134835790 0.601972700 0.494590150 0.107926030 0.424133260 0.587434820 0.134742910 0.428785890 0.388538040 0.381501190 0.315159660 0.431321560 0.243257280 0.255573910 0.518379770 0.368876930 0.317957690 0.632762330 0.392863330 0.626951680 0.366220530 0.744454030 0.567937680 0.349851030 0.760710430 0.365367730 0.358474670 0.906960840 0.566322540 0.467358730 0.920663060 0.468072020 0.643481000 0.853440370 0.651126660 0.638702970 0.611216880 0.497408770 0.678107270 0.751180300 0.442737390 0.762095720 0.670274050 0.312016230 0.644741260 0.581907210 0.368324330 0.383884680 0.559027630 0.499371670 0.425967100 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) 0.27426504 0.47086181 0.52130047 0.75907724 0.48239196 0.54926811 0.60707589 0.43988311 0.41622741 0.34292261 0.58573970 0.54191349 0.15908050 0.48140747 0.49726705 0.31926570 0.33567281 0.52636764 0.71955036 0.46497836 0.41294886 0.86222791 0.54362711 0.57645197 0.69457008 0.43185357 0.65975822 0.41592102 0.60539533 0.43871615 0.28444642 0.68533155 0.55491242 0.40219294 0.56660573 0.63937715 0.13483579 0.60197270 0.49459015 0.10792603 0.42413326 0.58743482 0.13474291 0.42878589 0.38853804 0.38150119 0.31515966 0.43132156 0.24325728 0.25557391 0.51837977 0.36887693 0.31795769 0.63276233 0.39286333 0.62695168 0.36622053 0.74445403 0.56793768 0.34985103 0.76071043 0.36536773 0.35847467 0.90696084 0.56632254 0.46735873 0.92066306 0.46807202 0.64348100 0.85344037 0.65112666 0.63870297 0.61121688 0.49740877 0.67810727 0.75118030 0.44273739 0.76209572 0.67027405 0.31201623 0.64474126 0.58190721 0.36832433 0.38388468 0.55902763 0.49937167 0.42596710 position of ions in cartesian coordinates (Angst): 4.11397560 5.65034172 6.25560564 11.38615860 5.78870352 6.59121732 9.10613835 5.27859732 4.99472892 5.14383915 7.02887640 6.50296188 2.38620750 5.77688964 5.96720460 4.78898550 4.02807372 6.31641168 10.79325540 5.57974032 4.95538632 12.93341865 6.52352532 6.91742364 10.41855120 5.18224284 7.91709864 6.23881530 7.26474396 5.26459380 4.26669630 8.22397860 6.65894904 6.03289410 6.79926876 7.67252580 2.02253685 7.22367240 5.93508180 1.61889045 5.08959912 7.04921784 2.02114365 5.14543068 4.66245648 5.72251785 3.78191592 5.17585872 3.64885920 3.06688692 6.22055724 5.53315395 3.81549228 7.59314796 5.89294995 7.52342016 4.39464636 11.16681045 6.81525216 4.19821236 11.41065645 4.38441276 4.30169604 13.60441260 6.79587048 5.60830476 13.80994590 5.61686424 7.72177200 12.80160555 7.81351992 7.66443564 9.16825320 5.96890524 8.13728724 11.26770450 5.31284868 9.14514864 10.05411075 3.74419476 7.73689512 8.72860815 4.41989196 4.60661616 8.38541445 5.99246004 5.11160520 -------------------------------------------------------------------------------------------------------- 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 411359. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3192. 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 2439 Maximum index for augmentation-charges 4329 (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) : 0.4038259E+03 (-0.1591248E+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 = 1761.45508722 -Hartree energ DENC = -3275.43938218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48338539 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00676279 eigenvalues EBANDS = -342.33178589 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.82592330 eV energy without entropy = 403.83268609 energy(sigma->0) = 403.82817756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4172614E+03 (-0.3983342E+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 = 1761.45508722 -Hartree energ DENC = -3275.43938218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48338539 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00291278 eigenvalues EBANDS = -759.60289685 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.43551209 eV energy without entropy = -13.43842487 energy(sigma->0) = -13.43648302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1271171E+03 (-0.1264657E+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 = 1761.45508722 -Hartree energ DENC = -3275.43938218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48338539 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01290199 eigenvalues EBANDS = -886.72995543 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.55258146 eV energy without entropy = -140.56548345 energy(sigma->0) = -140.55688212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8438989E+01 (-0.8421781E+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 = 1761.45508722 -Hartree energ DENC = -3275.43938218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48338539 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01901633 eigenvalues EBANDS = -895.17505887 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.99157057 eV energy without entropy = -149.01058690 energy(sigma->0) = -148.99790934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2291031E+00 (-0.2289917E+00) number of electron 64.0000018 magnetization augmentation part 1.0297330 magnetization Broyden mixing: rms(total) = 0.24771E+01 rms(broyden)= 0.24759E+01 rms(prec ) = 0.27913E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3275.43938218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48338539 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01939541 eigenvalues EBANDS = -895.40454100 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.22067362 eV energy without entropy = -149.24006903 energy(sigma->0) = -149.22713875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1239374E+02 (-0.3764084E+01) number of electron 64.0000021 magnetization augmentation part 0.5831411 magnetization Broyden mixing: rms(total) = 0.13075E+01 rms(broyden)= 0.13072E+01 rms(prec ) = 0.13996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 1.2634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3389.11847543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.33595480 PAW double counting = 3162.99239677 -3064.29241255 entropy T*S EENTRO = 0.02752181 eigenvalues EBANDS = -775.87299279 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.82692874 eV energy without entropy = -136.85445055 energy(sigma->0) = -136.83610268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1448764E+01 (-0.4692804E+00) number of electron 64.0000022 magnetization augmentation part 0.4623755 magnetization Broyden mixing: rms(total) = 0.60123E+00 rms(broyden)= 0.60103E+00 rms(prec ) = 0.66356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 1.2473 1.4049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3432.97391000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.07345940 PAW double counting = 5289.40487987 -5191.18282152 entropy T*S EENTRO = 0.02329815 eigenvalues EBANDS = -733.82414928 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.37816474 eV energy without entropy = -135.40146288 energy(sigma->0) = -135.38593078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6302579E+00 (-0.9238780E-01) number of electron 64.0000021 magnetization augmentation part 0.4925607 magnetization Broyden mixing: rms(total) = 0.20946E+00 rms(broyden)= 0.20944E+00 rms(prec ) = 0.24990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4840 2.2244 1.1138 1.1138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3453.76047492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.94515976 PAW double counting = 6187.10547258 -6089.08447976 entropy T*S EENTRO = 0.01972600 eigenvalues EBANDS = -714.07438915 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.74790684 eV energy without entropy = -134.76763283 energy(sigma->0) = -134.75448217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1548054E+00 (-0.2893985E-01) number of electron 64.0000021 magnetization augmentation part 0.4984144 magnetization Broyden mixing: rms(total) = 0.59765E-01 rms(broyden)= 0.59719E-01 rms(prec ) = 0.95320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 2.2094 1.1580 1.1580 0.9767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3475.07717286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.43412622 PAW double counting = 6645.73234005 -6547.84689694 entropy T*S EENTRO = 0.01758625 eigenvalues EBANDS = -693.95416277 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59310139 eV energy without entropy = -134.61068764 energy(sigma->0) = -134.59896348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1986043E-01 (-0.5009962E-02) number of electron 64.0000021 magnetization augmentation part 0.4924203 magnetization Broyden mixing: rms(total) = 0.40107E-01 rms(broyden)= 0.40088E-01 rms(prec ) = 0.68249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 1.9854 1.9854 0.9578 1.1717 1.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3482.18603915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.71290137 PAW double counting = 6644.47156687 -6546.57958801 entropy T*S EENTRO = 0.01665112 eigenvalues EBANDS = -687.10981183 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57324096 eV energy without entropy = -134.58989208 energy(sigma->0) = -134.57879133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.9009165E-02 (-0.9322519E-03) number of electron 64.0000021 magnetization augmentation part 0.4917386 magnetization Broyden mixing: rms(total) = 0.17273E-01 rms(broyden)= 0.17270E-01 rms(prec ) = 0.43093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5473 2.4855 2.4855 1.0216 1.0216 1.1349 1.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3487.54121517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.85490146 PAW double counting = 6605.66200562 -6507.73683177 entropy T*S EENTRO = 0.01800380 eigenvalues EBANDS = -681.92217439 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56423180 eV energy without entropy = -134.58223560 energy(sigma->0) = -134.57023306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.5466874E-02 (-0.8480421E-03) number of electron 64.0000021 magnetization augmentation part 0.4916440 magnetization Broyden mixing: rms(total) = 0.12813E-01 rms(broyden)= 0.12810E-01 rms(prec ) = 0.27593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6216 3.0291 2.5809 0.9403 1.2182 1.2182 1.1823 1.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3494.28570538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.06866420 PAW double counting = 6592.13768623 -6494.19483916 entropy T*S EENTRO = 0.01811969 eigenvalues EBANDS = -675.40376915 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55876492 eV energy without entropy = -134.57688462 energy(sigma->0) = -134.56480482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) :-0.4476533E-02 (-0.6177511E-03) number of electron 64.0000021 magnetization augmentation part 0.4911938 magnetization Broyden mixing: rms(total) = 0.10682E-01 rms(broyden)= 0.10679E-01 rms(prec ) = 0.17511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6802 3.6681 2.3854 2.1635 1.1183 1.1183 0.9450 1.0213 1.0213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3498.35694629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.11470581 PAW double counting = 6562.65305776 -6464.69587575 entropy T*S EENTRO = 0.01689645 eigenvalues EBANDS = -671.39615809 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56324146 eV energy without entropy = -134.58013791 energy(sigma->0) = -134.56887361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5746497E-02 (-0.1983806E-03) number of electron 64.0000021 magnetization augmentation part 0.4917668 magnetization Broyden mixing: rms(total) = 0.65744E-02 rms(broyden)= 0.65721E-02 rms(prec ) = 0.10543E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8176 4.8295 2.6523 2.2376 0.9739 0.9739 1.2403 1.2403 1.1055 1.1055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3500.47048108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15142839 PAW double counting = 6570.39295686 -6472.43677882 entropy T*S EENTRO = 0.01716590 eigenvalues EBANDS = -669.32435786 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56898795 eV energy without entropy = -134.58615385 energy(sigma->0) = -134.57470992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5372058E-02 (-0.2204982E-03) number of electron 64.0000021 magnetization augmentation part 0.4922732 magnetization Broyden mixing: rms(total) = 0.52874E-02 rms(broyden)= 0.52828E-02 rms(prec ) = 0.75042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8053 5.5492 2.5613 2.3015 1.2196 1.2196 1.1814 0.9675 0.9675 1.0427 1.0427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3501.42239510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14841254 PAW double counting = 6568.95401060 -6470.99868520 entropy T*S EENTRO = 0.01795631 eigenvalues EBANDS = -668.37473781 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57436001 eV energy without entropy = -134.59231632 energy(sigma->0) = -134.58034545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2973673E-02 (-0.3720272E-04) number of electron 64.0000021 magnetization augmentation part 0.4920872 magnetization Broyden mixing: rms(total) = 0.34185E-02 rms(broyden)= 0.34177E-02 rms(prec ) = 0.51062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8939 6.1788 2.8877 2.3385 1.9045 1.0705 1.0705 1.2462 1.2462 1.0665 0.9115 0.9115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3501.57312859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14248799 PAW double counting = 6573.52252019 -6475.56727881 entropy T*S EENTRO = 0.01765765 eigenvalues EBANDS = -668.22067076 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57733368 eV energy without entropy = -134.59499133 energy(sigma->0) = -134.58321957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3688529E-02 (-0.5101368E-04) number of electron 64.0000021 magnetization augmentation part 0.4920057 magnetization Broyden mixing: rms(total) = 0.14732E-02 rms(broyden)= 0.14723E-02 rms(prec ) = 0.25387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9831 7.0915 3.4208 2.4426 2.2807 1.0463 1.0463 1.1849 1.1849 1.1295 0.9417 1.0137 1.0137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3501.68495781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13135344 PAW double counting = 6576.95243017 -6478.99756117 entropy T*S EENTRO = 0.01750926 eigenvalues EBANDS = -668.10087475 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58102221 eV energy without entropy = -134.59853147 energy(sigma->0) = -134.58685863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1457444E-02 (-0.1399574E-04) number of electron 64.0000021 magnetization augmentation part 0.4917074 magnetization Broyden mixing: rms(total) = 0.18822E-02 rms(broyden)= 0.18816E-02 rms(prec ) = 0.24289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9760 7.5072 3.5130 2.3526 2.3526 1.1006 1.1006 1.2668 1.2668 1.1916 1.1916 0.9155 0.9643 0.9643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3501.79409734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13119530 PAW double counting = 6577.20658925 -6479.25256604 entropy T*S EENTRO = 0.01750506 eigenvalues EBANDS = -667.99218453 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58247966 eV energy without entropy = -134.59998472 energy(sigma->0) = -134.58831468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.6240959E-03 (-0.7251597E-05) number of electron 64.0000021 magnetization augmentation part 0.4916807 magnetization Broyden mixing: rms(total) = 0.81375E-03 rms(broyden)= 0.81316E-03 rms(prec ) = 0.12203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9803 7.8612 3.7944 2.4482 2.4482 1.0922 1.0922 1.4051 1.4051 1.2116 1.2116 0.9202 0.9202 0.9567 0.9567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3501.79635216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12965898 PAW double counting = 6574.70504614 -6476.75094495 entropy T*S EENTRO = 0.01763679 eigenvalues EBANDS = -667.98922720 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58310375 eV energy without entropy = -134.60074054 energy(sigma->0) = -134.58898268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.4265707E-03 (-0.3012939E-05) number of electron 64.0000021 magnetization augmentation part 0.4917861 magnetization Broyden mixing: rms(total) = 0.69325E-03 rms(broyden)= 0.69298E-03 rms(prec ) = 0.90387E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0620 8.2177 4.6562 2.7660 2.5186 2.1597 1.1025 1.1025 1.2247 1.2247 1.0974 1.0974 0.9547 0.9547 0.8810 0.9719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3501.78732682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12882550 PAW double counting = 6573.79650188 -6475.84205662 entropy T*S EENTRO = 0.01761925 eigenvalues EBANDS = -667.99817216 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58353032 eV energy without entropy = -134.60114957 energy(sigma->0) = -134.58940341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.2264530E-03 (-0.1413551E-05) number of electron 64.0000021 magnetization augmentation part 0.4918534 magnetization Broyden mixing: rms(total) = 0.51489E-03 rms(broyden)= 0.51477E-03 rms(prec ) = 0.62069E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0517 8.5144 4.9519 2.8664 2.4178 2.0490 1.1446 1.1446 1.2641 1.2641 1.1430 1.1430 1.0154 1.0154 1.0510 0.9030 0.9389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3501.79584510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12945103 PAW double counting = 6573.42758080 -6475.47288917 entropy T*S EENTRO = 0.01760832 eigenvalues EBANDS = -667.99074130 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58375678 eV energy without entropy = -134.60136509 energy(sigma->0) = -134.58962622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.5823232E-04 (-0.4673838E-06) number of electron 64.0000021 magnetization augmentation part 0.4918376 magnetization Broyden mixing: rms(total) = 0.16174E-03 rms(broyden)= 0.16164E-03 rms(prec ) = 0.24188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1065 8.7223 5.6755 3.0874 2.4944 2.0437 2.0437 1.1203 1.1203 1.1062 1.1062 1.1928 1.1928 1.0921 0.9990 0.9990 0.9076 0.9076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3501.80215666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12965515 PAW double counting = 6573.99896902 -6476.04432179 entropy T*S EENTRO = 0.01757263 eigenvalues EBANDS = -667.98461200 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58381501 eV energy without entropy = -134.60138764 energy(sigma->0) = -134.58967255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.5264092E-04 (-0.5379203E-06) number of electron 64.0000021 magnetization augmentation part 0.4917861 magnetization Broyden mixing: rms(total) = 0.28494E-03 rms(broyden)= 0.28484E-03 rms(prec ) = 0.32244E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1116 8.8900 6.0116 3.2963 2.5915 2.2068 2.0008 1.2090 1.2090 1.1203 1.1203 1.2325 1.2325 1.0358 1.0358 1.0518 0.9504 0.9504 0.8640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3501.80910167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12982587 PAW double counting = 6574.27526011 -6476.32065305 entropy T*S EENTRO = 0.01756333 eigenvalues EBANDS = -667.97784090 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58386765 eV energy without entropy = -134.60143098 energy(sigma->0) = -134.58972209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1332219E-04 (-0.1263320E-06) number of electron 64.0000021 magnetization augmentation part 0.4917866 magnetization Broyden mixing: rms(total) = 0.17032E-03 rms(broyden)= 0.17030E-03 rms(prec ) = 0.19616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1423 8.9823 6.4309 3.6647 2.6575 2.4017 1.7295 1.7295 1.1224 1.1224 1.3131 1.3131 1.1558 1.1558 1.1249 1.1249 0.9539 0.9539 0.9069 0.8609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3501.80629375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12959632 PAW double counting = 6574.20478489 -6476.25016069 entropy T*S EENTRO = 0.01757472 eigenvalues EBANDS = -667.98046111 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58388097 eV energy without entropy = -134.60145569 energy(sigma->0) = -134.58973921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7635889E-05 (-0.2015393E-06) number of electron 64.0000021 magnetization augmentation part 0.4917866 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1761.45508722 -Hartree energ DENC = -3501.80353231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12937905 PAW double counting = 6574.09881716 -6476.14419477 entropy T*S EENTRO = 0.01759582 eigenvalues EBANDS = -667.98303221 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58388861 eV energy without entropy = -134.60148443 energy(sigma->0) = -134.58975388 -------------------------------------------------------------------------------------------------------- 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 -72.4051 2 -71.8961 3 -72.1074 4 -93.3163 5 -92.9757 6 -93.0632 7 -92.7024 8 -92.6500 9 -92.5812 10 -80.1892 11 -40.1872 12 -40.1223 13 -40.1963 14 -40.0506 15 -40.0683 16 -40.1791 17 -40.3147 18 -40.2001 19 -44.5119 20 -39.6215 21 -39.6492 22 -39.9089 23 -39.7880 24 -39.7708 25 -39.6843 26 -39.7476 27 -39.7342 28 -42.8338 29 -42.5992 E-fermi : -5.0371 XC(G=0): -1.8715 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0.5000 0.0000 band No. band energies occupation 1 -24.5387 2.00000 2 -20.2856 2.00000 3 -20.1560 2.00000 4 -19.5430 2.00000 5 -13.5700 2.00000 6 -13.0263 2.00000 7 -12.7096 2.00000 8 -12.6485 2.00000 9 -12.2007 2.00000 10 -11.3092 2.00000 11 -11.1494 2.00000 12 -10.7715 2.00000 13 -9.3770 2.00000 14 -9.2787 2.00000 15 -9.1036 2.00000 16 -8.8576 2.00000 17 -8.7494 2.00000 18 -8.3682 2.00000 19 -8.2251 2.00000 20 -7.9822 2.00000 21 -7.8365 2.00000 22 -7.6575 2.00000 23 -7.4401 2.00000 24 -7.2834 2.00000 25 -7.2614 2.00000 26 -7.2159 2.00000 27 -7.1342 2.00000 28 -6.9445 2.00000 29 -6.9100 2.00000 30 -5.8430 2.00000 31 -5.4162 2.02210 32 -5.1963 1.97800 33 -0.6093 -0.00000 34 -0.2544 -0.00000 35 -0.0513 -0.00000 36 0.1057 -0.00000 37 0.1517 -0.00000 38 0.4500 0.00000 39 0.4908 0.00000 40 0.6938 0.00000 41 0.7705 0.00000 42 0.7977 0.00000 43 0.8673 0.00000 44 0.9015 0.00000 45 0.9718 0.00000 46 1.0228 0.00000 47 1.1374 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.5387 2.00000 2 -20.2855 2.00000 3 -20.1560 2.00000 4 -19.5430 2.00000 5 -13.5699 2.00000 6 -13.0263 2.00000 7 -12.7096 2.00000 8 -12.6484 2.00000 9 -12.2007 2.00000 10 -11.3093 2.00000 11 -11.1495 2.00000 12 -10.7715 2.00000 13 -9.3770 2.00000 14 -9.2787 2.00000 15 -9.1036 2.00000 16 -8.8575 2.00000 17 -8.7495 2.00000 18 -8.3682 2.00000 19 -8.2251 2.00000 20 -7.9821 2.00000 21 -7.8363 2.00000 22 -7.6575 2.00000 23 -7.4402 2.00000 24 -7.2834 2.00000 25 -7.2615 2.00000 26 -7.2160 2.00000 27 -7.1344 2.00000 28 -6.9446 2.00000 29 -6.9099 2.00000 30 -5.8427 2.00000 31 -5.4159 2.02218 32 -5.1962 1.97774 33 -0.6098 -0.00000 34 -0.3260 -0.00000 35 0.0005 -0.00000 36 0.1077 -0.00000 37 0.2334 -0.00000 38 0.3744 0.00000 39 0.5309 0.00000 40 0.5818 0.00000 41 0.7011 0.00000 42 0.7408 0.00000 43 0.8580 0.00000 44 1.0149 0.00000 45 1.0281 0.00000 46 1.1279 0.00000 47 1.1560 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.5386 2.00000 2 -20.2855 2.00000 3 -20.1560 2.00000 4 -19.5429 2.00000 5 -13.5699 2.00000 6 -13.0262 2.00000 7 -12.7094 2.00000 8 -12.6484 2.00000 9 -12.2007 2.00000 10 -11.3091 2.00000 11 -11.1493 2.00000 12 -10.7713 2.00000 13 -9.3769 2.00000 14 -9.2786 2.00000 15 -9.1035 2.00000 16 -8.8574 2.00000 17 -8.7494 2.00000 18 -8.3682 2.00000 19 -8.2249 2.00000 20 -7.9821 2.00000 21 -7.8364 2.00000 22 -7.6575 2.00000 23 -7.4401 2.00000 24 -7.2833 2.00000 25 -7.2614 2.00000 26 -7.2159 2.00000 27 -7.1344 2.00000 28 -6.9445 2.00000 29 -6.9099 2.00000 30 -5.8427 2.00000 31 -5.4158 2.02221 32 -5.1961 1.97735 33 -0.6161 -0.00000 34 -0.2598 -0.00000 35 0.0110 -0.00000 36 0.1649 -0.00000 37 0.2046 -0.00000 38 0.4203 0.00000 39 0.5066 0.00000 40 0.5930 0.00000 41 0.7223 0.00000 42 0.8073 0.00000 43 0.8700 0.00000 44 0.9372 0.00000 45 1.0033 0.00000 46 1.0183 0.00000 47 1.0702 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.796 16.564 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 16.564 19.888 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 -0.000 -7.147 -0.002 -0.001 -9.870 -0.004 -0.002 -0.000 -0.000 -0.002 -7.098 -0.008 -0.004 -9.794 -0.013 -0.000 -0.000 -0.001 -0.008 -7.146 -0.002 -0.013 -9.870 0.000 0.001 -9.870 -0.004 -0.002 -12.975 -0.006 -0.002 -0.000 -0.000 -0.004 -9.794 -0.013 -0.006 -12.856 -0.021 -0.000 -0.000 -0.002 -0.013 -9.870 -0.002 -0.021 -12.974 total augmentation occupancy for first ion, spin component: 1 7.504 -3.431 -0.017 0.004 0.016 0.003 -0.003 -0.006 -3.431 1.645 0.026 -0.000 -0.009 -0.003 0.002 0.004 -0.017 0.026 2.359 0.014 0.023 -0.432 -0.009 -0.006 0.004 -0.000 0.014 2.058 0.054 -0.009 -0.243 -0.033 0.016 -0.009 0.023 0.054 2.350 -0.006 -0.033 -0.430 0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.003 0.002 -0.003 0.002 -0.009 -0.243 -0.033 0.003 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 2170.59237 -200.75981 -208.37938 190.39349 -66.71733 20.16797 Hartree 2510.38452 508.86156 482.57048 99.89035 -51.73756 11.92377 E(xc) -230.14846 -230.79174 -230.72252 0.18993 -0.02083 0.12052 Local -5321.00362 -962.38606 -927.63144 -286.57245 118.93895 -27.02851 n-local 108.84439 106.62214 104.32747 1.35969 0.66965 0.33292 augment -20.33341 -20.06288 -20.90437 0.07160 0.22040 -0.27085 Kinetic 772.59149 789.53607 791.82934 -5.12608 -1.34571 -5.23154 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.6034295 -3.5114353 -3.4411255 0.2065330 0.0075663 0.0142785 in kB -2.6728394 -2.6046028 -2.5524506 0.1531956 0.0056123 0.0105910 external PRESSURE = -2.6099643 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 0.234E+02 -.179E+02 -.537E+02 -.220E+02 0.181E+02 -.178E-01 -.135E+01 -.144E+00 -.159E-03 -.131E-04 0.272E-04 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0.655E+01 0.446E+02 -.142E+02 -.729E+01 -.475E+02 0.138E+02 0.754E+00 0.293E+01 0.367E+00 0.193E-04 0.490E-04 0.244E-04 0.281E+02 0.726E+02 0.401E+02 -.308E+02 -.787E+02 -.428E+02 0.270E+01 0.616E+01 0.273E+01 0.410E-04 0.578E-04 0.115E-04 0.420E+02 -.446E+02 0.419E+01 -.470E+02 0.496E+02 -.333E+01 0.510E+01 -.502E+01 -.861E+00 0.100E-03 -.674E-04 -.251E-04 ----------------------------------------------------------------------------------------------- 0.292E+02 -.395E+01 0.145E+02 0.568E-13 -.355E-13 -.112E-12 -.292E+02 0.396E+01 -.145E+02 -.774E-03 0.234E-03 0.783E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.11398 5.65034 6.25561 -0.015808 -0.015932 0.021574 11.38616 5.78870 6.59122 -0.013471 0.002963 -0.024084 9.10614 5.27860 4.99473 -0.131562 0.057464 0.005151 5.14384 7.02888 6.50296 0.048763 0.019933 -0.085038 2.38621 5.77689 5.96720 0.018566 0.008670 0.004011 4.78899 4.02807 6.31641 -0.005570 0.029462 -0.013210 10.79326 5.57974 4.95539 0.048702 0.032710 0.008125 12.93342 6.52353 6.91742 0.005198 0.001686 0.014547 10.41855 5.18224 7.91710 -0.003772 -0.011370 0.018712 6.23882 7.26474 5.26459 0.032553 -0.044680 0.035705 4.26670 8.22398 6.65895 -0.007932 -0.006525 0.022829 6.03289 6.79927 7.67253 -0.004960 -0.003537 0.002997 2.02254 7.22367 5.93508 0.001247 -0.006963 -0.006598 1.61889 5.08960 7.04922 0.006748 0.007525 -0.016646 2.02114 5.14543 4.66246 -0.002114 -0.003602 0.004198 5.72252 3.78192 5.17586 0.001740 -0.009629 0.001522 3.64886 3.06689 6.22056 0.013726 0.004542 0.011904 5.53315 3.81549 7.59315 -0.003057 -0.002965 -0.006787 5.89295 7.52342 4.39465 -0.002408 -0.006891 0.022090 11.16681 6.81525 4.19821 -0.002857 -0.019026 0.008776 11.41066 4.38441 4.30170 -0.018038 0.006741 0.000527 13.60441 6.79587 5.60830 -0.000259 0.001051 0.001505 13.80995 5.61686 7.72177 -0.016322 0.007947 -0.011686 12.80161 7.81352 7.66444 -0.002023 -0.010994 -0.004946 9.16825 5.96891 8.13729 0.002543 -0.002415 -0.007329 11.26770 5.31285 9.14515 -0.008697 -0.002661 -0.010665 10.05411 3.74419 7.73690 0.006642 0.010595 0.004614 8.72861 4.41989 4.60662 -0.015766 0.008435 0.004762 8.38541 5.99246 5.11161 0.068189 -0.052533 -0.006560 ----------------------------------------------------------------------------------- total drift: 0.011813 0.013966 -0.011983 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5838886076 eV energy without entropy= -134.6014844305 energy(sigma->0) = -134.58975388 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.250 0.013 3.219 4 0.681 0.969 0.260 1.910 5 0.693 0.987 0.166 1.846 6 0.693 0.992 0.164 1.848 7 0.678 0.982 0.240 1.900 8 0.690 0.991 0.169 1.851 9 0.690 0.986 0.169 1.845 10 1.245 2.940 0.010 4.196 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 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 0.151 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 0.157 0.004 0.000 0.162 -------------------------------------------------- tot 11.14 15.51 1.21 27.86 total amount of memory used by VASP MPI-rank0 411359. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3192. 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): 149.824 User time (sec): 148.325 System time (sec): 1.500 Elapsed time (sec): 150.075 Maximum memory used (kb): 1209696. Average memory used (kb): N/A Minor page faults: 162509 Major page faults: 0 Voluntary context switches: 3692