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 2024.09.04 20:47:22 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- 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 = 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 Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 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 0.821 0.564 0.060- 36 1.49 3 2.58 19 2.59 2 0.832 0.270 0.315- 4 2.55 20 2.58 24 2.61 3 0.998 0.460 0.131- 14 2.14 8 2.26 17 2.43 1 2.58 4 0.124 0.323 0.257- 18 2.15 7 2.23 2 2.55 8 2.61 5 0.737 0.260 0.027- 32 2.46 7 2.55 6 0.815 0.487 0.432- 13 2.26 11 2.28 8 2.35 9 2.62 7 0.015 0.327 0.066- 14 1.83 4 2.23 21 2.35 5 2.55 8 0.066 0.446 0.333- 11 2.09 3 2.26 6 2.35 4 2.61 9 0.928 0.603 0.523- 6 2.62 10 0.673 0.226 0.778- 28 2.43 12 2.45 32 2.55 31 2.64 11 0.050 0.437 0.524- 29 2.03 13 2.08 8 2.09 6 2.28 12 0.916 0.180 0.657- 26 2.44 10 2.45 15 2.64 13 0.834 0.376 0.488- 11 2.08 6 2.26 15 2.65 14 0.844 0.389 0.029- 7 1.83 3 2.14 19 2.20 32 2.28 16 2.63 15 0.027 0.308 0.648- 27 2.38 16 2.45 26 2.47 12 2.64 13 2.65 16 0.984 0.394 0.808- 27 0.49 15 2.45 32 2.51 30 2.62 14 2.63 21 2.65 17 0.308 0.452 0.085- 3 2.43 23 2.47 30 2.53 19 2.61 18 0.299 0.259 0.360- 4 2.15 20 2.17 19 0.647 0.455 0.112- 14 2.20 24 2.20 1 2.59 17 2.61 20 0.517 0.302 0.258- 24 1.99 18 2.17 23 2.21 2 2.58 21 0.228 0.318 0.911- 7 2.35 23 2.36 30 2.42 26 2.43 16 2.65 22 0.371 0.516 0.383- 23 0.429 0.335 0.073- 20 2.21 21 2.36 17 2.47 24 0.670 0.384 0.267- 20 1.99 19 2.20 2 2.61 25 0.593 0.578 0.727- 26 0.163 0.220 0.781- 21 2.43 12 2.44 15 2.47 28 2.51 27 0.941 0.400 0.776- 16 0.49 15 2.38 32 2.40 28 0.426 0.178 0.667- 10 2.43 26 2.51 29 0.263 0.378 0.499- 11 2.03 30 0.304 0.433 0.855- 21 2.42 17 2.53 16 2.62 31 0.576 0.301 0.587- 10 2.64 32 0.692 0.346 0.866- 14 2.28 27 2.40 5 2.46 16 2.51 10 2.55 33 0.633 0.885 0.177- 34 0.886 0.533 0.785- 35 0.880 0.941 0.353- 36 0.702 0.550 0.954- 1 1.49 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 2.5659458966 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The overall 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 : 1632.9616 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246 position of ions in fractional coordinates (direct lattice) 0.821187090 0.564383650 0.060057390 0.832327650 0.269674870 0.315109270 0.997821350 0.459898900 0.131317410 0.124348790 0.322527450 0.256543840 0.736716710 0.259600100 0.026766050 0.814648510 0.487117860 0.432479720 0.015392160 0.327412690 0.065971940 0.065841040 0.446466790 0.332527440 0.927734740 0.602563420 0.523352570 0.673012250 0.226021600 0.777811930 0.050077100 0.437199850 0.524418580 0.916311220 0.180456600 0.657249930 0.833916970 0.376461030 0.488007610 0.844095830 0.388628910 0.028745310 0.027105740 0.307533460 0.647829440 0.983737000 0.393957540 0.807564320 0.308142140 0.451810390 0.085484370 0.299398050 0.258555390 0.360157360 0.646872490 0.455411170 0.112221340 0.516592130 0.302106590 0.258303120 0.227898220 0.317555170 0.911038220 0.371314900 0.515859570 0.383416530 0.428534740 0.335222110 0.073410330 0.669735400 0.383500510 0.266722160 0.593178060 0.578032040 0.726989810 0.162619470 0.220316130 0.780554080 0.941379040 0.400065620 0.775875900 0.426299710 0.178017310 0.667488030 0.263152620 0.377711780 0.499121740 0.303739560 0.433131550 0.854787130 0.575757390 0.300528960 0.586779330 0.691561310 0.345868440 0.866057620 0.633225840 0.885451730 0.177292510 0.885521690 0.532724860 0.784958780 0.880177960 0.941389970 0.352937300 0.701689090 0.550382060 0.954021650 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 30 30 31 31 32 32 33 33 34 34 35 35 36 36 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.043498497 0.025428340 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.333333 0.500000 0.000000 2.000000 0.000000 0.000000 0.500000 1.000000 0.333333 0.000000 0.500000 2.000000 0.000000 0.500000 0.500000 1.000000 0.333333 0.500000 0.500000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.043498 0.000000 0.000000 2.000000 0.000000 0.025428 0.000000 1.000000 0.043498 0.025428 0.000000 2.000000 0.000000 0.000000 0.046137 1.000000 0.043498 0.000000 0.046137 2.000000 0.000000 0.025428 0.046137 1.000000 0.043498 0.025428 0.046137 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 108 number of dos NEDOS = 301 number of ions NIONS = 36 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 207360 max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445 dimension x,y,z NGX = 40 NGY = 96 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108 support grid NGXF= 80 NGYF= 192 NGZF= 108 ions per type = 32 2 2 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.134E-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 = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 142.0000 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 = 0.23E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 45.36 306.10 Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047 Thomas-Fermi vector in A = 1.815976 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 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 37 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 : 1632.96 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.04349850 0.00000000 0.00000000 0.167 0.00000000 0.02542834 0.00000000 0.083 0.04349850 0.02542834 0.00000000 0.167 0.00000000 0.00000000 0.04613712 0.083 0.04349850 0.00000000 0.04613712 0.167 0.00000000 0.02542834 0.04613712 0.083 0.04349850 0.02542834 0.04613712 0.167 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.33333333 0.00000000 0.00000000 0.167 0.00000000 0.50000000 0.00000000 0.083 0.33333333 0.50000000 0.00000000 0.167 0.00000000 0.00000000 0.50000000 0.083 0.33333333 0.00000000 0.50000000 0.167 0.00000000 0.50000000 0.50000000 0.083 0.33333333 0.50000000 0.50000000 0.167 position of ions in fractional coordinates (direct lattice) 0.82118709 0.56438365 0.06005739 0.83232765 0.26967487 0.31510927 0.99782135 0.45989890 0.13131741 0.12434879 0.32252745 0.25654384 0.73671671 0.25960010 0.02676605 0.81464851 0.48711786 0.43247972 0.01539216 0.32741269 0.06597194 0.06584104 0.44646679 0.33252744 0.92773474 0.60256342 0.52335257 0.67301225 0.22602160 0.77781193 0.05007710 0.43719985 0.52441858 0.91631122 0.18045660 0.65724993 0.83391697 0.37646103 0.48800761 0.84409583 0.38862891 0.02874531 0.02710574 0.30753346 0.64782944 0.98373700 0.39395754 0.80756432 0.30814214 0.45181039 0.08548437 0.29939805 0.25855539 0.36015736 0.64687249 0.45541117 0.11222134 0.51659213 0.30210659 0.25830312 0.22789822 0.31755517 0.91103822 0.37131490 0.51585957 0.38341653 0.42853474 0.33522211 0.07341033 0.66973540 0.38350051 0.26672216 0.59317806 0.57803204 0.72698981 0.16261947 0.22031613 0.78055408 0.94137904 0.40006562 0.77587590 0.42629971 0.17801731 0.66748803 0.26315262 0.37771178 0.49912174 0.30373956 0.43313155 0.85478713 0.57575739 0.30052896 0.58677933 0.69156131 0.34586844 0.86605762 0.63322584 0.88545173 0.17729251 0.88552169 0.53272486 0.78495878 0.88017796 0.94138997 0.35293730 0.70168909 0.55038206 0.95402165 position of ions in cartesian coordinates (Angst): 6.29283879 11.09753215 0.65085755 6.37821001 5.30264394 3.41492109 7.64640479 9.04303806 1.42312091 0.95289721 6.34188950 2.78023230 5.64553382 5.10454273 0.29007064 6.24273300 9.57824719 4.68689517 0.11795166 6.43794846 0.71495507 0.50454647 8.77892114 3.60368632 7.10932409 11.84826478 5.67170787 5.15736017 4.44428532 8.42935012 0.38374583 8.59670437 5.68326050 7.02178451 3.54833617 7.12278838 6.39038913 7.40239088 5.28866535 6.46839075 7.64164912 0.31152040 0.20771400 6.04706118 7.02069608 7.53847500 7.74642650 8.75178450 2.36132403 8.88399288 0.92641634 2.29431720 5.08400049 3.90311895 4.95704858 8.95479538 1.21617184 3.95869715 5.94035209 2.79929807 1.74640685 6.24411906 9.87315806 2.84542321 10.14339831 4.15518462 3.28390457 6.59150587 0.79556683 5.13224934 7.54080888 2.89053740 4.54558279 11.36590181 7.87857759 1.24616926 4.33209810 8.45906751 7.21388172 7.86653029 8.40836886 3.26677731 3.50037217 7.23374133 2.01656484 7.42698450 5.40911207 2.32758662 8.51670898 9.26355037 4.41208646 5.90933099 6.35908016 5.29950347 6.80084572 9.38569160 4.85247293 17.41072591 1.92136503 6.78584126 10.47502219 8.50680239 6.74489173 18.51064512 3.82487328 5.37711367 10.82221748 10.33898067 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696 k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692 k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692 k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646 k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736 k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656 maximum and minimum number of plane-waves per node : 29736 29646 maximum number of plane-waves: 29736 maximum index in each direction: IXMAX= 12 IYMAX= 32 IZMAX= 17 IXMIN= -12 IYMIN= -32 IZMIN= -18 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 50 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 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 396819. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3289. kBytes fftplans : 19938. kBytes grid : 66726. kBytes one-center: 221. kBytes wavefun : 276645. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 65 NGZ = 35 (NGX = 80 NGY =192 NGZ =108) gives a total of 56875 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 142.0000000 magnetization 36.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1361 Maximum index for augmentation-charges 1475 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.151 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 4x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 3465 total energy-change (2. order) : 0.9313536E+03 (-0.4127164E+04) number of electron 142.0000000 magnetization 36.0000000 augmentation part 142.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11090.02650138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.24819568 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.00690322 eigenvalues EBANDS = -198.27131723 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 931.35355710 eV energy without entropy = 931.34665388 energy(sigma->0) = 931.35125603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4824 total energy-change (2. order) :-0.7091563E+03 (-0.6714472E+03) number of electron 142.0000000 magnetization 36.0000000 augmentation part 142.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11090.02650138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.24819568 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00153623 eigenvalues EBANDS = -907.41914762 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 222.19728726 eV energy without entropy = 222.19882349 energy(sigma->0) = 222.19779934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 5094 total energy-change (2. order) :-0.1065829E+03 (-0.9873274E+02) number of electron 142.0000000 magnetization 36.0000000 augmentation part 142.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11090.02650138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.24819568 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.01836151 eigenvalues EBANDS = -1014.02191439 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 115.61441823 eV energy without entropy = 115.59605672 energy(sigma->0) = 115.60829772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 5211 total energy-change (2. order) :-0.9396198E+01 (-0.9226659E+01) number of electron 142.0000000 magnetization 36.0000000 augmentation part 142.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11090.02650138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.24819568 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.01848530 eigenvalues EBANDS = -1023.41823633 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.21822009 eV energy without entropy = 106.19973478 energy(sigma->0) = 106.21205832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 4932 total energy-change (2. order) :-0.3188275E+00 (-0.3183543E+00) number of electron 142.0000027 magnetization 32.0343380 augmentation part -6.2100622 magnetization 22.6635645 Broyden mixing: rms(total) = 0.81381E+02 rms(broyden)= 0.81381E+02 rms(prec ) = 0.81415E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11090.02650138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.24819568 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.01761913 eigenvalues EBANDS = -1023.73619769 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 105.89939255 eV energy without entropy = 105.88177342 energy(sigma->0) = 105.89351951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 5166 total energy-change (2. order) : 0.1165919E+02 (-0.1554910E+02) number of electron 141.9999986 magnetization 28.5186832 augmentation part -8.4129957 magnetization 17.3831482 Broyden mixing: rms(total) = 0.12404E+02 rms(broyden)= 0.12403E+02 rms(prec ) = 0.12820E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1169 1.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11290.82990573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.53332663 PAW double counting = 482024.52909291 -481467.75897221 entropy T*S EENTRO = 0.01021264 eigenvalues EBANDS = -825.17479615 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 117.55858519 eV energy without entropy = 117.54837254 energy(sigma->0) = 117.55518097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 4599 total energy-change (2. order) :-0.5788626E+02 (-0.1535437E+02) number of electron 142.0000036 magnetization 25.9565079 augmentation part -5.3968893 magnetization 15.8064537 Broyden mixing: rms(total) = 0.20112E+02 rms(broyden)= 0.20111E+02 rms(prec ) = 0.20313E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0336 1.5214 0.5458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11172.79468945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.10596434 PAW double counting = 624349.48839028 -623791.87551833 entropy T*S EENTRO = -0.01660941 eigenvalues EBANDS = -994.33956630 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 59.67232282 eV energy without entropy = 59.68893222 energy(sigma->0) = 59.67785929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3879 total energy-change (2. order) : 0.5871101E+02 (-0.7817312E+01) number of electron 142.0000032 magnetization 25.6869775 augmentation part -5.5588946 magnetization 17.1013980 Broyden mixing: rms(total) = 0.13755E+02 rms(broyden)= 0.13755E+02 rms(prec ) = 0.13868E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6964 1.5058 0.5463 0.0372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11241.08186192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -229.46265682 PAW double counting = 864529.40256924 -863973.05657629 entropy T*S EENTRO = -0.00398084 eigenvalues EBANDS = -871.73043690 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 118.38333685 eV energy without entropy = 118.38731768 energy(sigma->0) = 118.38466379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 4383 total energy-change (2. order) : 0.2274107E+01 (-0.1875908E+01) number of electron 142.0000032 magnetization 26.0497530 augmentation part -5.6848406 magnetization 17.3433474 Broyden mixing: rms(total) = 0.80619E+01 rms(broyden)= 0.80619E+01 rms(prec ) = 0.82337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5885 1.4476 0.5581 0.1741 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11246.92126613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.95526191 PAW double counting = 884288.80239595 -883732.56136054 entropy T*S EENTRO = -0.00164399 eigenvalues EBANDS = -864.02170021 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 120.65744353 eV energy without entropy = 120.65908753 energy(sigma->0) = 120.65799153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 4347 total energy-change (2. order) : 0.5760931E+01 (-0.2812763E+00) number of electron 142.0000031 magnetization 25.7246829 augmentation part -5.7292315 magnetization 17.1853761 Broyden mixing: rms(total) = 0.11907E+02 rms(broyden)= 0.11907E+02 rms(prec ) = 0.12015E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8040 1.3017 0.8988 0.8988 0.4603 0.4603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11247.79362021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -229.50241577 PAW double counting = 750630.09489771 -750073.77077677 entropy T*S EENTRO = 0.00426938 eigenvalues EBANDS = -856.93026027 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 126.41837443 eV energy without entropy = 126.41410506 energy(sigma->0) = 126.41695131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 4068 total energy-change (2. order) : 0.1265348E+02 (-0.4567129E+00) number of electron 142.0000029 magnetization 25.9421297 augmentation part -5.8363801 magnetization 17.3709092 Broyden mixing: rms(total) = 0.18156E+02 rms(broyden)= 0.18156E+02 rms(prec ) = 0.18207E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6698 1.2884 0.8401 0.8401 0.4666 0.4666 0.1166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11248.21672745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.59447631 PAW double counting = 577562.10405789 -577005.74893771 entropy T*S EENTRO = -0.00342685 eigenvalues EBANDS = -844.78491358 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 139.07185636 eV energy without entropy = 139.07528321 energy(sigma->0) = 139.07299865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4149 total energy-change (2. order) :-0.2611043E+01 (-0.1358035E+00) number of electron 142.0000030 magnetization 24.8414640 augmentation part -5.8661523 magnetization 16.1504166 Broyden mixing: rms(total) = 0.17020E+02 rms(broyden)= 0.17020E+02 rms(prec ) = 0.17076E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7835 1.1114 1.1114 1.2676 0.5141 0.5141 0.4831 0.4831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11249.18878226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.77784198 PAW double counting = 608431.22799406 -607874.86573097 entropy T*S EENTRO = -0.00522820 eigenvalues EBANDS = -846.24587781 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 136.46081322 eV energy without entropy = 136.46604142 energy(sigma->0) = 136.46255595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 5067 total energy-change (2. order) : 0.9544253E+01 (-0.4535386E+00) number of electron 142.0000029 magnetization 20.8673939 augmentation part -6.0037023 magnetization 12.2829246 Broyden mixing: rms(total) = 0.18981E+02 rms(broyden)= 0.18981E+02 rms(prec ) = 0.19017E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 1.3107 1.3107 1.2382 1.2382 0.7199 0.4839 0.4839 0.3993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11257.80629923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.04123457 PAW double counting = 548772.56391649 -548216.43854408 entropy T*S EENTRO = 0.00099717 eigenvalues EBANDS = -828.59005008 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 146.00506607 eV energy without entropy = 146.00406890 energy(sigma->0) = 146.00473368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 4446 total energy-change (2. order) :-0.2392246E+02 (-0.3689232E+01) number of electron 141.9999987 magnetization 20.1030123 augmentation part -8.5383098 magnetization 10.3819432 Broyden mixing: rms(total) = 0.22502E+02 rms(broyden)= 0.22502E+02 rms(prec ) = 0.22677E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8226 1.2812 1.2812 1.6081 1.1162 0.6303 0.5131 0.5131 0.3441 0.1157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11277.82176213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -225.97662554 PAW double counting = 518576.64556857 -518021.16551592 entropy T*S EENTRO = 0.02200532 eigenvalues EBANDS = -833.93734840 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 122.08260227 eV energy without entropy = 122.06059694 energy(sigma->0) = 122.07526716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3609 total energy-change (2. order) : 0.1211998E+02 (-0.6552782E+00) number of electron 141.9999985 magnetization 19.7201293 augmentation part -8.4209774 magnetization 10.4590069 Broyden mixing: rms(total) = 0.19576E+02 rms(broyden)= 0.19576E+02 rms(prec ) = 0.19739E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7597 1.2744 1.2744 1.6404 1.0859 0.6464 0.5059 0.5059 0.3616 0.1511 0.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7688.85891158 -Hartree energ DENC = -11285.70169421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.43515527 PAW double counting = 583681.77134635 -583126.34524470 entropy T*S EENTRO = 0.00747222 eigenvalues EBANDS = -813.41041873 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 134.20258602 eV energy without entropy = 134.19511380 energy(sigma->0) = 134.20009528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) ---------------------------------------