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 21:48:55 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 0.280 0.466 0.521- 4 1.74 5 1.76 6 1.76 2 0.754 0.486 0.550- 8 1.74 7 1.75 9 1.75 3 0.601 0.444 0.417- 28 1.01 29 1.02 7 1.72 4 0.349 0.581 0.541- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.165 0.477 0.497- 13 1.49 14 1.49 15 1.50 1 1.76 6 0.325 0.331 0.526- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.714 0.469 0.414- 20 1.50 21 1.50 3 1.72 2 1.75 8 0.857 0.548 0.577- 23 1.49 24 1.50 22 1.50 2 1.74 9 0.689 0.436 0.660- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.422 0.601 0.438- 19 0.97 4 1.67 11 0.290 0.681 0.555- 4 1.49 12 0.408 0.562 0.639- 4 1.49 13 0.141 0.598 0.494- 5 1.49 14 0.114 0.420 0.587- 5 1.49 15 0.141 0.424 0.388- 5 1.50 16 0.387 0.311 0.431- 6 1.49 17 0.249 0.251 0.518- 6 1.49 18 0.375 0.314 0.632- 6 1.49 19 0.399 0.623 0.366- 10 0.97 20 0.739 0.572 0.350- 7 1.50 21 0.755 0.370 0.359- 7 1.50 22 0.901 0.570 0.468- 8 1.50 23 0.915 0.472 0.644- 8 1.49 24 0.848 0.655 0.639- 8 1.50 25 0.606 0.501 0.679- 9 1.49 26 0.746 0.447 0.763- 9 1.50 27 0.665 0.316 0.645- 9 1.49 28 0.576 0.372 0.384- 3 1.01 29 0.554 0.503 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) 0.280131520 0.466476950 0.520906440 0.753561030 0.486480090 0.549711630 0.601476060 0.444030330 0.416688130 0.348942920 0.581349690 0.541147340 0.165004870 0.477156320 0.496770750 0.325163560 0.331372440 0.525790590 0.714047760 0.469129750 0.413551060 0.856719460 0.547695710 0.576947360 0.689035740 0.435934250 0.660257400 0.422026630 0.600813060 0.438198260 0.290335120 0.680896480 0.554503160 0.408049030 0.562223310 0.638810220 0.140738480 0.597584890 0.494000900 0.113838080 0.419825870 0.586789490 0.140633500 0.424403090 0.388063620 0.387394500 0.310714230 0.430784930 0.249236170 0.251241960 0.517941820 0.374747460 0.313579590 0.632158540 0.398783210 0.622545390 0.365879050 0.738954750 0.571918030 0.350392660 0.755133930 0.369513870 0.358960770 0.901447150 0.570414730 0.467877250 0.915094150 0.472188150 0.643898180 0.847930900 0.655129540 0.639171720 0.605722530 0.501462410 0.678561540 0.745627000 0.446796550 0.762519010 0.664805850 0.316164050 0.645276790 0.576322920 0.372481390 0.384414580 0.553529660 0.503446240 0.426447370 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) 0.28013152 0.46647695 0.52090644 0.75356103 0.48648009 0.54971163 0.60147606 0.44403033 0.41668813 0.34894292 0.58134969 0.54114734 0.16500487 0.47715632 0.49677075 0.32516356 0.33137244 0.52579059 0.71404776 0.46912975 0.41355106 0.85671946 0.54769571 0.57694736 0.68903574 0.43593425 0.66025740 0.42202663 0.60081306 0.43819826 0.29033512 0.68089648 0.55450316 0.40804903 0.56222331 0.63881022 0.14073848 0.59758489 0.49400090 0.11383808 0.41982587 0.58678949 0.14063350 0.42440309 0.38806362 0.38739450 0.31071423 0.43078493 0.24923617 0.25124196 0.51794182 0.37474746 0.31357959 0.63215854 0.39878321 0.62254539 0.36587905 0.73895475 0.57191803 0.35039266 0.75513393 0.36951387 0.35896077 0.90144715 0.57041473 0.46787725 0.91509415 0.47218815 0.64389818 0.84793090 0.65512954 0.63917172 0.60572253 0.50146241 0.67856154 0.74562700 0.44679655 0.76251901 0.66480585 0.31616405 0.64527679 0.57632292 0.37248139 0.38441458 0.55352966 0.50344624 0.42644737 position of ions in cartesian coordinates (Angst): 4.20197280 5.59772340 6.25087728 11.30341545 5.83776108 6.59653956 9.02214090 5.32836396 5.00025756 5.23414380 6.97619628 6.49376808 2.47507305 5.72587584 5.96124900 4.87745340 3.97646928 6.30948708 10.71071640 5.62955700 4.96261272 12.85079190 6.57234852 6.92336832 10.33553610 5.23121100 7.92308880 6.33039945 7.20975672 5.25837912 4.35502680 8.17075776 6.65403792 6.12073545 6.74667972 7.66572264 2.11107720 7.17101868 5.92801080 1.70757120 5.03791044 7.04147388 2.10950250 5.09283708 4.65676344 5.81091750 3.72857076 5.16941916 3.73854255 3.01490352 6.21530184 5.62121190 3.76295508 7.58590248 5.98174815 7.47054468 4.39054860 11.08432125 6.86301636 4.20471192 11.32700895 4.43416644 4.30752924 13.52170725 6.84497676 5.61452700 13.72641225 5.66625780 7.72677816 12.71896350 7.86155448 7.67006064 9.08583795 6.01754892 8.14273848 11.18440500 5.36155860 9.15022812 9.97208775 3.79396860 7.74332148 8.64484380 4.46977668 4.61297496 8.30294490 6.04135488 5.11736844 -------------------------------------------------------------------------------------------------------- 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 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. 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 2434 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) : 0.4045041E+03 (-0.1590965E+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 = 1798.58417357 -Hartree energ DENC = -3312.14021745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53553926 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02003194 eigenvalues EBANDS = -342.12078678 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.50405820 eV energy without entropy = 404.52409015 energy(sigma->0) = 404.51073552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4176110E+03 (-0.3987909E+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 = 1798.58417357 -Hartree energ DENC = -3312.14021745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53553926 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00289952 eigenvalues EBANDS = -759.75468720 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.10691075 eV energy without entropy = -13.10981027 energy(sigma->0) = -13.10787726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1271221E+03 (-0.1264739E+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 = 1798.58417357 -Hartree energ DENC = -3312.14021745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53553926 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01485879 eigenvalues EBANDS = -886.88875291 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.22901718 eV energy without entropy = -140.24387598 energy(sigma->0) = -140.23397011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8758379E+01 (-0.8739143E+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 = 1798.58417357 -Hartree energ DENC = -3312.14021745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53553926 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01959591 eigenvalues EBANDS = -895.65186891 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98739607 eV energy without entropy = -149.00699198 energy(sigma->0) = -148.99392804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2413653E+00 (-0.2412501E+00) number of electron 63.9999988 magnetization augmentation part 1.0286272 magnetization Broyden mixing: rms(total) = 0.24771E+01 rms(broyden)= 0.24759E+01 rms(prec ) = 0.27908E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3312.14021745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53553926 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01990583 eigenvalues EBANDS = -895.89354410 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.22876134 eV energy without entropy = -149.24866717 energy(sigma->0) = -149.23539662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1237788E+02 (-0.3731137E+01) number of electron 63.9999988 magnetization augmentation part 0.5846214 magnetization Broyden mixing: rms(total) = 0.13075E+01 rms(broyden)= 0.13073E+01 rms(prec ) = 0.14000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 1.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3425.56761613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.37631799 PAW double counting = 3164.86381795 -3066.16327596 entropy T*S EENTRO = 0.02601287 eigenvalues EBANDS = -776.61630162 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.85087989 eV energy without entropy = -136.87689276 energy(sigma->0) = -136.85955085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1456242E+01 (-0.4755878E+00) number of electron 63.9999987 magnetization augmentation part 0.4625769 magnetization Broyden mixing: rms(total) = 0.60033E+00 rms(broyden)= 0.60013E+00 rms(prec ) = 0.66270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 1.2559 1.3977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3469.73006577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.13620283 PAW double counting = 5300.99039186 -5202.77281290 entropy T*S EENTRO = 0.02260501 eigenvalues EBANDS = -734.27112438 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.39463834 eV energy without entropy = -135.41724335 energy(sigma->0) = -135.40217334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6290220E+00 (-0.9321580E-01) number of electron 63.9999988 magnetization augmentation part 0.4938478 magnetization Broyden mixing: rms(total) = 0.20926E+00 rms(broyden)= 0.20923E+00 rms(prec ) = 0.25001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 2.2266 1.1137 1.1137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3490.34807118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.99215902 PAW double counting = 6193.23863819 -6095.22142253 entropy T*S EENTRO = 0.01957834 eigenvalues EBANDS = -714.67666315 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.76561631 eV energy without entropy = -134.78519465 energy(sigma->0) = -134.77214242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1568045E+00 (-0.2872764E-01) number of electron 63.9999989 magnetization augmentation part 0.4990863 magnetization Broyden mixing: rms(total) = 0.59550E-01 rms(broyden)= 0.59504E-01 rms(prec ) = 0.95412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3734 2.2100 1.1538 1.1538 0.9762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3511.84493992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.48956008 PAW double counting = 6656.01592702 -6558.13644657 entropy T*S EENTRO = 0.01830752 eigenvalues EBANDS = -694.38138493 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60881179 eV energy without entropy = -134.62711931 energy(sigma->0) = -134.61491430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1979195E-01 (-0.4852275E-02) number of electron 63.9999989 magnetization augmentation part 0.4931591 magnetization Broyden mixing: rms(total) = 0.40361E-01 rms(broyden)= 0.40344E-01 rms(prec ) = 0.68760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 2.0045 2.0045 0.9586 1.1697 1.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3518.88740948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.76178144 PAW double counting = 6653.84213989 -6555.95529068 entropy T*S EENTRO = 0.01779388 eigenvalues EBANDS = -687.59819989 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58901984 eV energy without entropy = -134.60681371 energy(sigma->0) = -134.59495113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.9513737E-02 (-0.9830035E-03) number of electron 63.9999989 magnetization augmentation part 0.4925982 magnetization Broyden mixing: rms(total) = 0.16986E-01 rms(broyden)= 0.16980E-01 rms(prec ) = 0.42881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5417 2.4964 2.4964 1.0038 1.0038 1.1249 1.1249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3524.47173752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.90956572 PAW double counting = 6615.15952059 -6517.23881947 entropy T*S EENTRO = 0.01894264 eigenvalues EBANDS = -682.18714307 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57950610 eV energy without entropy = -134.59844874 energy(sigma->0) = -134.58582032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.5511812E-02 (-0.7785976E-03) number of electron 63.9999989 magnetization augmentation part 0.4925211 magnetization Broyden mixing: rms(total) = 0.12833E-01 rms(broyden)= 0.12831E-01 rms(prec ) = 0.27835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6097 2.9814 2.5640 0.9578 1.2160 1.2160 1.1663 1.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3530.99702098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.11403070 PAW double counting = 6602.60733552 -6504.66907942 entropy T*S EENTRO = 0.01881679 eigenvalues EBANDS = -675.87824191 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57399429 eV energy without entropy = -134.59281108 energy(sigma->0) = -134.58026655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4666469E-02 (-0.6407374E-03) number of electron 63.9999989 magnetization augmentation part 0.4919298 magnetization Broyden mixing: rms(total) = 0.10345E-01 rms(broyden)= 0.10340E-01 rms(prec ) = 0.17484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6950 3.6527 2.3258 2.3258 0.9592 1.0962 1.0962 1.0519 1.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3535.19321693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17023496 PAW double counting = 6577.94660875 -6479.99577822 entropy T*S EENTRO = 0.01801748 eigenvalues EBANDS = -671.75469182 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57866076 eV energy without entropy = -134.59667824 energy(sigma->0) = -134.58466659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6361054E-02 (-0.2460275E-03) number of electron 63.9999989 magnetization augmentation part 0.4926482 magnetization Broyden mixing: rms(total) = 0.49888E-02 rms(broyden)= 0.49858E-02 rms(prec ) = 0.89539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8357 5.0562 2.6406 2.2465 1.2324 1.2324 0.9849 0.9849 1.0716 1.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3537.48976777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20599310 PAW double counting = 6582.95865864 -6485.00817587 entropy T*S EENTRO = 0.01851335 eigenvalues EBANDS = -669.50040827 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58502181 eV energy without entropy = -134.60353516 energy(sigma->0) = -134.59119293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4375232E-02 (-0.1085477E-03) number of electron 63.9999989 magnetization augmentation part 0.4930167 magnetization Broyden mixing: rms(total) = 0.46690E-02 rms(broyden)= 0.46666E-02 rms(prec ) = 0.69818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7764 5.4762 2.5885 2.2649 1.2122 1.2122 0.9655 1.0029 1.0029 1.0194 1.0194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3538.26657162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19860984 PAW double counting = 6578.82356432 -6480.87247403 entropy T*S EENTRO = 0.01873700 eigenvalues EBANDS = -668.72142756 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58939704 eV energy without entropy = -134.60813404 energy(sigma->0) = -134.59564271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3225091E-02 (-0.2900245E-04) number of electron 63.9999989 magnetization augmentation part 0.4927900 magnetization Broyden mixing: rms(total) = 0.23181E-02 rms(broyden)= 0.23174E-02 rms(prec ) = 0.43856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9617 6.5815 3.0461 2.3014 2.1426 1.2575 1.2575 1.0494 1.0494 0.9204 0.9204 1.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3538.38116202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19201321 PAW double counting = 6582.96441068 -6485.01384394 entropy T*S EENTRO = 0.01853333 eigenvalues EBANDS = -668.60273841 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59262214 eV energy without entropy = -134.61115547 energy(sigma->0) = -134.59879991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4245970E-02 (-0.5526632E-04) number of electron 63.9999989 magnetization augmentation part 0.4925551 magnetization Broyden mixing: rms(total) = 0.19093E-02 rms(broyden)= 0.19085E-02 rms(prec ) = 0.27387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9791 7.1907 3.4726 2.3501 2.3501 1.0119 1.0119 1.1848 1.1848 1.0289 0.9366 1.0134 1.0134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3538.55622032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18092954 PAW double counting = 6587.67919727 -6489.72974405 entropy T*S EENTRO = 0.01846171 eigenvalues EBANDS = -668.41965727 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59686811 eV energy without entropy = -134.61532981 energy(sigma->0) = -134.60302201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.9628501E-03 (-0.6114035E-05) number of electron 63.9999989 magnetization augmentation part 0.4923937 magnetization Broyden mixing: rms(total) = 0.16247E-02 rms(broyden)= 0.16245E-02 rms(prec ) = 0.21803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0175 7.7234 3.5231 2.3672 2.3672 1.0676 1.0676 1.4101 1.4101 1.2382 1.2382 0.9480 0.9480 0.9194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3538.62525878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18082362 PAW double counting = 6587.17379363 -6489.22481453 entropy T*S EENTRO = 0.01852592 eigenvalues EBANDS = -668.35106583 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59783096 eV energy without entropy = -134.61635688 energy(sigma->0) = -134.60400626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.9311541E-03 (-0.1189202E-04) number of electron 63.9999989 magnetization augmentation part 0.4925185 magnetization Broyden mixing: rms(total) = 0.11363E-02 rms(broyden)= 0.11355E-02 rms(prec ) = 0.14355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0619 8.0342 4.2692 2.5716 2.5235 1.9234 1.0518 1.0518 1.1967 1.1967 1.1577 0.9437 0.9437 1.0014 1.0014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3538.62563329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17965996 PAW double counting = 6583.51502352 -6485.56541936 entropy T*S EENTRO = 0.01860689 eigenvalues EBANDS = -668.35116484 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59876211 eV energy without entropy = -134.61736900 energy(sigma->0) = -134.60496441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.3015330E-03 (-0.2103884E-05) number of electron 63.9999989 magnetization augmentation part 0.4925773 magnetization Broyden mixing: rms(total) = 0.89293E-03 rms(broyden)= 0.89279E-03 rms(prec ) = 0.10425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0472 8.0912 4.7288 2.7248 2.4318 1.9259 1.1189 1.1189 1.1707 1.1707 1.2566 1.2566 0.9462 0.9462 0.9464 0.8746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3538.62378469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17926648 PAW double counting = 6583.46295630 -6485.51305819 entropy T*S EENTRO = 0.01856298 eigenvalues EBANDS = -668.35317153 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59906364 eV energy without entropy = -134.61762662 energy(sigma->0) = -134.60525130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.9147166E-04 (-0.1569913E-05) number of electron 63.9999989 magnetization augmentation part 0.4925888 magnetization Broyden mixing: rms(total) = 0.38137E-03 rms(broyden)= 0.38072E-03 rms(prec ) = 0.48172E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0835 8.3574 5.3027 2.8119 2.4030 1.7423 1.7423 1.1307 1.1307 1.4399 1.1159 1.1159 1.0793 1.0793 0.9161 0.9841 0.9841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3538.62919524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17946263 PAW double counting = 6583.89930686 -6485.94927912 entropy T*S EENTRO = 0.01853070 eigenvalues EBANDS = -668.34814595 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59915511 eV energy without entropy = -134.61768582 energy(sigma->0) = -134.60533202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7029852E-04 (-0.4059508E-06) number of electron 63.9999989 magnetization augmentation part 0.4925474 magnetization Broyden mixing: rms(total) = 0.18679E-03 rms(broyden)= 0.18667E-03 rms(prec ) = 0.24846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0872 8.7211 5.6305 3.0899 2.5004 2.0353 1.1697 1.1697 1.4193 1.4193 1.0889 1.0889 1.1745 1.1745 1.0387 0.9448 0.9082 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3538.63924716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17981119 PAW double counting = 6584.34472359 -6486.39493239 entropy T*S EENTRO = 0.01853172 eigenvalues EBANDS = -668.33827737 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59922541 eV energy without entropy = -134.61775714 energy(sigma->0) = -134.60540265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3080847E-04 (-0.2420479E-06) number of electron 63.9999989 magnetization augmentation part 0.4925112 magnetization Broyden mixing: rms(total) = 0.17277E-03 rms(broyden)= 0.17268E-03 rms(prec ) = 0.20830E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0766 8.6954 5.8995 3.1739 2.5333 2.1893 1.3947 1.3947 1.2762 1.2762 1.1117 1.1117 1.2624 1.2624 0.9785 0.9785 0.9597 0.9406 0.9406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3538.64354621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17991937 PAW double counting = 6584.24885799 -6486.29905799 entropy T*S EENTRO = 0.01853656 eigenvalues EBANDS = -668.33413095 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59925622 eV energy without entropy = -134.61779278 energy(sigma->0) = -134.60543508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1275092E-04 (-0.1086523E-06) number of electron 63.9999989 magnetization augmentation part 0.4925282 magnetization Broyden mixing: rms(total) = 0.94517E-04 rms(broyden)= 0.94431E-04 rms(prec ) = 0.11909E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1437 8.9475 6.4109 3.5487 2.7878 2.4714 1.7571 1.4025 1.4025 1.2445 1.2445 1.1180 1.1180 1.1978 1.1978 1.2228 0.9232 0.9232 0.9060 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3538.63627384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17951025 PAW double counting = 6584.07427654 -6486.12438404 entropy T*S EENTRO = 0.01854624 eigenvalues EBANDS = -668.34110914 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59926897 eV energy without entropy = -134.61781522 energy(sigma->0) = -134.60545105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 312 total energy-change (2. order) :-0.1371976E-04 (-0.1299144E-06) number of electron 63.9999989 magnetization augmentation part 0.4925504 magnetization Broyden mixing: rms(total) = 0.12292E-03 rms(broyden)= 0.12288E-03 rms(prec ) = 0.13889E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1212 9.1437 6.5462 3.9413 2.7153 2.4452 1.8295 1.1930 1.1930 1.5038 1.5038 1.1050 1.1050 1.1836 1.1836 1.0051 1.0051 0.9563 0.9563 0.9541 0.9541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3538.63851336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17948762 PAW double counting = 6584.23423977 -6486.28439466 entropy T*S EENTRO = 0.01854602 eigenvalues EBANDS = -668.33881309 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59928269 eV energy without entropy = -134.61782871 energy(sigma->0) = -134.60546470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.1158820E-05 (-0.2738047E-07) number of electron 63.9999989 magnetization augmentation part 0.4925504 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.58417357 -Hartree energ DENC = -3538.64130170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17961177 PAW double counting = 6584.28233009 -6486.33254061 entropy T*S EENTRO = 0.01854500 eigenvalues EBANDS = -668.33609340 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59928385 eV energy without entropy = -134.61782885 energy(sigma->0) = -134.60546552 -------------------------------------------------------------------------------------------------------- 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 -72.4268 2 -71.8762 3 -72.0441 4 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1.37787 0.62716 0.34096 augment -20.34448 -20.05961 -20.90063 0.07381 0.22599 -0.27421 Kinetic 772.72409 789.83969 792.10432 -5.17483 -1.22866 -5.22183 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5034329 -3.2709507 -3.2120330 0.0865416 -0.0290275 0.0096097 in kB -2.5986670 -2.4262236 -2.3825215 0.0641921 -0.0215311 0.0071280 external PRESSURE = -2.4691374 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 ----------------------------------------------------------------------------------------------- 0.587E+02 0.238E+02 -.186E+02 -.587E+02 -.224E+02 0.189E+02 0.384E-01 -.131E+01 -.310E+00 -.108E-03 -.411E-04 0.803E-05 -.548E+02 -.957E+01 -.281E+02 0.541E+02 0.100E+02 0.269E+02 0.780E+00 -.435E+00 0.125E+01 0.942E-04 -.515E-05 0.861E-04 0.253E+02 0.429E+02 0.665E+02 -.192E+02 -.427E+02 -.599E+02 -.613E+01 -.246E+00 -.660E+01 -.468E-04 -.629E-05 -.155E-03 0.298E+02 -.949E+02 -.101E+03 -.304E+02 0.960E+02 0.104E+03 0.620E+00 -.112E+01 -.243E+01 -.218E-03 0.447E-04 0.171E-03 0.119E+03 -.343E+01 0.200E+02 -.122E+03 0.387E+01 -.203E+02 0.247E+01 -.456E+00 0.367E+00 -.881E-04 0.614E-05 0.257E-05 -.108E+02 0.139E+03 -.139E+02 0.114E+02 -.141E+03 0.141E+02 -.570E+00 0.208E+01 -.211E+00 -.473E-04 -.101E-03 0.200E-04 -.716E+02 0.139E+01 0.120E+03 0.713E+02 -.177E+01 -.122E+03 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----------------------------------------------------------------------------------- 4.20197 5.59772 6.25088 0.012844 0.020314 -0.002535 11.30342 5.83776 6.59654 -0.001102 0.001628 0.027697 9.02214 5.32836 5.00026 0.022600 0.019135 0.006559 5.23414 6.97620 6.49377 -0.013405 -0.010475 0.044955 2.47507 5.72588 5.96125 0.000130 -0.013379 -0.010960 4.87745 3.97647 6.30949 0.005308 -0.005528 0.004072 10.71072 5.62956 4.96261 -0.022919 -0.020911 -0.015141 12.85079 6.57235 6.92337 -0.011316 0.001732 -0.013047 10.33554 5.23121 7.92309 0.005934 0.009160 -0.013359 6.33040 7.20976 5.25838 0.031839 -0.020489 -0.002235 4.35503 8.17076 6.65404 0.012745 -0.014962 -0.002729 6.12074 6.74668 7.66572 -0.004054 -0.001439 -0.009853 2.11108 7.17102 5.92801 -0.001643 0.018159 -0.006678 1.70757 5.03791 7.04147 -0.004445 0.003994 -0.001540 2.10950 5.09284 4.65676 0.002498 0.003691 0.008522 5.81092 3.72857 5.16942 -0.000215 -0.003881 -0.004999 3.73854 3.01490 6.21530 0.001205 -0.002329 0.005758 5.62121 3.76296 7.58590 0.001859 0.000237 -0.004549 5.98175 7.47054 4.39055 0.005969 0.003591 -0.013925 11.08432 6.86302 4.20471 0.002920 0.005948 -0.001384 11.32701 4.43417 4.30753 -0.009975 0.008064 0.001943 13.52171 6.84498 5.61453 0.000244 0.002228 -0.000426 13.72641 5.66626 7.72678 0.001344 -0.007685 0.001859 12.71896 7.86155 7.67006 -0.002180 0.001871 0.003451 9.08584 6.01755 8.14274 -0.006950 0.002874 -0.002613 11.18440 5.36156 9.15023 0.000428 0.000633 0.002561 9.97209 3.79397 7.74332 0.000451 -0.006185 0.001659 8.64484 4.46978 4.61297 -0.015825 -0.010744 -0.004919 8.30294 6.04135 5.11737 -0.014292 0.014751 0.001859 ----------------------------------------------------------------------------------- total drift: 0.016569 0.006005 0.002881 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5992838512 eV energy without entropy= -134.6178288479 energy(sigma->0) = -134.60546552 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.957 2.251 0.013 3.220 4 0.681 0.969 0.261 1.911 5 0.693 0.988 0.167 1.847 6 0.693 0.992 0.164 1.849 7 0.678 0.982 0.241 1.901 8 0.690 0.992 0.170 1.852 9 0.690 0.987 0.169 1.846 10 1.245 2.942 0.010 4.198 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.151 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.157 0.004 0.000 0.162 -------------------------------------------------- tot 11.15 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. 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): 147.260 User time (sec): 145.989 System time (sec): 1.272 Elapsed time (sec): 147.488 Maximum memory used (kb): 1179764. Average memory used (kb): N/A Minor page faults: 170691 Major page faults: 0 Voluntary context switches: 3681