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 2024.09.01 22:39:07 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 0.924 0.539 0.069- 19 2.30 14 2.43 3 2.43 2 0.851 0.307 0.390- 20 2.31 13 2.33 4 2.33 24 2.46 3 0.123 0.458 0.163- 8 2.34 17 2.38 7 2.39 1 2.43 4 0.135 0.310 0.314- 2 2.33 7 2.37 8 2.38 18 2.45 5 0.807 0.337 0.013- 7 2.37 10 2.38 14 2.39 23 2.40 6 0.938 0.459 0.509- 8 2.36 24 2.39 9 2.40 13 2.41 7 0.087 0.342 0.106- 21 2.34 4 2.37 5 2.37 3 2.39 8 0.160 0.427 0.370- 3 2.34 22 2.35 6 2.36 4 2.38 9 0.967 0.577 0.561- 27 2.37 6 2.40 11 2.47 10 0.767 0.257 0.850- 28 2.38 5 2.38 12 2.39 31 2.44 11 0.196 0.555 0.715- 35 1.31 25 2.31 16 2.42 9 2.47 12 0.005 0.228 0.718- 26 2.35 10 2.39 15 2.57 13 0.910 0.346 0.589- 31 2.30 2 2.33 15 2.37 6 2.41 14 0.848 0.448 0.927- 16 2.37 5 2.39 1 2.43 32 2.45 15 0.166 0.343 0.713- 29 2.37 13 2.37 16 2.44 26 2.51 12 2.57 16 0.116 0.450 0.819- 30 2.31 14 2.37 11 2.42 15 2.44 17 0.427 0.454 0.119- 30 2.31 19 2.32 3 2.38 23 2.44 18 0.332 0.237 0.432- 20 2.32 29 2.43 4 2.45 19 0.708 0.483 0.176- 1 2.30 17 2.32 24 2.35 20 0.566 0.286 0.330- 2 2.31 18 2.32 23 2.38 21 0.329 0.316 0.982- 26 2.34 7 2.34 23 2.37 30 2.37 22 0.445 0.427 0.450- 25 2.27 29 2.35 8 2.35 24 2.37 23 0.545 0.339 0.133- 21 2.37 20 2.38 5 2.40 17 2.44 24 0.728 0.422 0.362- 19 2.35 22 2.37 6 2.39 2 2.46 25 0.420 0.502 0.609- 33 1.73 22 2.27 11 2.31 32 2.54 26 0.272 0.239 0.823- 21 2.34 12 2.35 28 2.42 15 2.51 27 0.707 0.571 0.679- 34 1.62 33 1.72 9 2.37 28 0.543 0.219 0.715- 10 2.38 26 2.42 31 2.52 29 0.399 0.330 0.571- 22 2.35 15 2.37 31 2.42 18 2.43 30 0.380 0.429 0.914- 17 2.31 16 2.31 32 2.35 21 2.37 31 0.655 0.339 0.701- 13 2.30 32 2.36 29 2.42 10 2.44 28 2.52 32 0.611 0.451 0.776- 30 2.35 31 2.36 14 2.45 25 2.54 33 0.540 0.574 0.573- 27 1.72 25 1.73 34 0.604 0.613 0.785- 36 0.96 27 1.62 35 0.350 0.584 0.723- 11 1.31 36 0.626 0.616 0.873- 34 0.96 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) 0.924235550 0.538948520 0.068518470 0.850785790 0.306981880 0.390461670 0.123355330 0.458174980 0.163040710 0.134940070 0.310074180 0.313885640 0.807497190 0.337118640 0.012651790 0.937974200 0.459345320 0.509269280 0.087020530 0.341725780 0.106069020 0.159640560 0.426576470 0.369968850 0.967439650 0.577341520 0.560898800 0.767047890 0.257329370 0.850011690 0.196431320 0.554819320 0.715372070 0.005105740 0.228244570 0.717841080 0.909888960 0.345720710 0.589394620 0.848174260 0.447813000 0.927120080 0.165865320 0.342967450 0.712701110 0.116152210 0.450474570 0.818769550 0.427057050 0.453696430 0.119154750 0.332392290 0.236657760 0.432285950 0.708260550 0.483392170 0.176439230 0.566326710 0.285865040 0.329808790 0.328987650 0.316162170 0.982367980 0.444571140 0.427211740 0.450010360 0.545247980 0.338701760 0.132985920 0.727895890 0.421545360 0.361901400 0.420224260 0.501942290 0.608811510 0.272465330 0.238899410 0.823176700 0.707342240 0.571232020 0.679465630 0.543171620 0.219021940 0.714862900 0.399045390 0.329874600 0.571190580 0.380296790 0.428917530 0.913754260 0.655295690 0.339377650 0.701076410 0.610620990 0.450657840 0.776036490 0.540265120 0.574012950 0.573372330 0.603522590 0.613062390 0.785438810 0.350385880 0.584070880 0.722628820 0.626133870 0.615587760 0.872627090 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: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.050856681 0.046137123 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 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 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 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.92423555 0.53894852 0.06851847 0.85078579 0.30698188 0.39046167 0.12335533 0.45817498 0.16304071 0.13494007 0.31007418 0.31388564 0.80749719 0.33711864 0.01265179 0.93797420 0.45934532 0.50926928 0.08702053 0.34172578 0.10606902 0.15964056 0.42657647 0.36996885 0.96743965 0.57734152 0.56089880 0.76704789 0.25732937 0.85001169 0.19643132 0.55481932 0.71537207 0.00510574 0.22824457 0.71784108 0.90988896 0.34572071 0.58939462 0.84817426 0.44781300 0.92712008 0.16586532 0.34296745 0.71270111 0.11615221 0.45047457 0.81876955 0.42705705 0.45369643 0.11915475 0.33239229 0.23665776 0.43228595 0.70826055 0.48339217 0.17643923 0.56632671 0.28586504 0.32980879 0.32898765 0.31616217 0.98236798 0.44457114 0.42721174 0.45001036 0.54524798 0.33870176 0.13298592 0.72789589 0.42154536 0.36190140 0.42022426 0.50194229 0.60881151 0.27246533 0.23889941 0.82317670 0.70734224 0.57123202 0.67946563 0.54317162 0.21902194 0.71486290 0.39904539 0.32987460 0.57119058 0.38029679 0.42891753 0.91375426 0.65529569 0.33937765 0.70107641 0.61062099 0.45065784 0.77603649 0.54026512 0.57401295 0.57337233 0.60352259 0.61306239 0.78543881 0.35038588 0.58407088 0.72262882 0.62613387 0.61558776 0.87262709 position of ions in cartesian coordinates (Angst): 7.08250944 10.59739864 0.74255247 6.51965659 6.03621540 4.23153464 0.94528423 9.00914045 1.76691456 1.03405925 6.09701961 3.40166029 6.18793172 6.62879753 0.13711074 7.18779009 9.03215296 5.51908360 0.66684702 6.71938818 1.14949755 1.22334158 8.38781579 4.00944862 7.41358678 11.35232404 6.07860613 5.87796469 5.05989314 9.21179769 1.50527285 10.90946777 7.75267312 0.03912580 4.48799580 7.77943042 6.97257009 6.79794089 6.38742274 6.49964417 8.80539180 10.04744136 1.27104253 6.74380327 7.72372723 0.89008600 8.85772652 8.87321849 3.27258088 8.92107827 1.29131101 2.54715536 4.65342520 4.68479523 5.42747142 9.50498858 1.91211781 4.33981821 5.62099287 3.57422361 2.52106526 6.21672836 10.64617721 3.40679310 8.40030716 4.87687927 4.17828980 6.65992658 1.44120299 5.57793899 8.28888857 3.92201957 3.22022053 9.86974144 6.59784862 2.08792907 4.69750299 8.92097992 5.42043432 11.23219233 7.36354569 4.16237844 4.30665031 7.74715511 3.05792473 6.48635725 6.19014083 2.91425233 8.43384828 9.90259249 5.02159640 6.67321667 7.59774734 4.67924971 8.86133017 8.41010921 4.14010564 11.28687404 6.21378502 4.62485396 12.05470708 8.51200460 2.68504204 11.48464412 7.83131641 4.79812646 12.10436368 9.45688666 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632 maximum and minimum number of plane-waves per node : 29735 29568 maximum number of plane-waves: 29735 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 258501. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3294. kBytes fftplans : 19938. kBytes grid : 66726. kBytes one-center: 221. kBytes wavefun : 138322. 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 1369 Maximum index for augmentation-charges 1483 (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 : 1728 total energy-change (2. order) : 0.6692000E+03 (-0.4146031E+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 = 9540.05575023 -Hartree energ DENC = -13203.20556552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.47465233 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.01083717 eigenvalues EBANDS = -207.22016182 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 669.19996432 eV energy without entropy = 669.18912714 energy(sigma->0) = 669.19635193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.7523100E+03 (-0.7139507E+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 = 9540.05575023 -Hartree energ DENC = -13203.20556552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.47465233 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00853593 eigenvalues EBANDS = -959.51078984 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.11003680 eV energy without entropy = -83.10150087 energy(sigma->0) = -83.10719149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) :-0.9102577E+02 (-0.8932980E+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 = 9540.05575023 -Hartree energ DENC = -13203.20556552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.47465233 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.03033007 eigenvalues EBANDS = -1050.51476769 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.13580879 eV energy without entropy = -174.10547872 energy(sigma->0) = -174.12569876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.3287660E+01 (-0.3267378E+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 = 9540.05575023 -Hartree energ DENC = -13203.20556552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.47465233 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.03396996 eigenvalues EBANDS = -1053.79878771 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.42346871 eV energy without entropy = -177.38949874 energy(sigma->0) = -177.41214539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) :-0.1305515E+00 (-0.1304837E+00) number of electron 142.0000062 magnetization 30.9727222 augmentation part -6.0818502 magnetization 28.9238644 Broyden mixing: rms(total) = 0.28610E+01 rms(broyden)= 0.28605E+01 rms(prec ) = 0.29807E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9540.05575023 -Hartree energ DENC = -13203.20556552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.47465233 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.03404846 eigenvalues EBANDS = -1053.92926068 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.55402017 eV energy without entropy = -177.51997171 energy(sigma->0) = -177.54267068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1899 total energy-change (2. order) : 0.3080882E+02 (-0.7767754E+01) number of electron 142.0000060 magnetization 25.6587296 augmentation part -6.2360749 magnetization 23.5256529 Broyden mixing: rms(total) = 0.17306E+01 rms(broyden)= 0.17303E+01 rms(prec ) = 0.17875E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9808 0.9808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9540.05575023 -Hartree energ DENC = -13313.96502013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -211.52092229 PAW double counting = 6688.34905627 -6130.90770627 entropy T*S EENTRO = -0.02400637 eigenvalues EBANDS = -934.18972086 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -146.74520061 eV energy without entropy = -146.72119424 energy(sigma->0) = -146.73719849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2025 total energy-change (2. order) :-0.1096613E+01 (-0.2109290E+01) number of electron 142.0000055 magnetization 21.5201840 augmentation part -6.4247931 magnetization 19.4514800 Broyden mixing: rms(total) = 0.11725E+01 rms(broyden)= 0.11724E+01 rms(prec ) = 0.12044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0415 1.3430 0.7401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9540.05575023 -Hartree energ DENC = -13385.17446822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -209.21248887 PAW double counting = 10297.15542781 -9740.90903621 entropy T*S EENTRO = -0.00506308 eigenvalues EBANDS = -865.20930426 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -147.84181380 eV energy without entropy = -147.83675072 energy(sigma->0) = -147.84012611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) :-0.1211973E+01 (-0.2347737E+00) number of electron 142.0000055 magnetization 16.1550104 augmentation part -6.3714657 magnetization 14.2822516 Broyden mixing: rms(total) = 0.80499E+00 rms(broyden)= 0.80497E+00 rms(prec ) = 0.81859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2408 2.0231 1.0851 0.6142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9540.05575023 -Hartree energ DENC = -13412.30376684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -209.64742367 PAW double counting = 12276.91912946 -11720.94737893 entropy T*S EENTRO = 0.00367984 eigenvalues EBANDS = -838.59114567 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.05378679 eV energy without entropy = -149.05746663 energy(sigma->0) = -149.05501340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2061 total energy-change (2. order) :-0.6110291E+01 (-0.3853302E+00) number of electron 142.0000057 magnetization 13.4187866 augmentation part -6.2291055 magnetization 12.0963223 Broyden mixing: rms(total) = 0.59546E+00 rms(broyden)= 0.59539E+00 rms(prec ) = 0.60706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1954 2.3577 1.0558 0.7526 0.6156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9540.05575023 -Hartree energ DENC = -13444.99402664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -212.28455928 PAW double counting = 13808.20541838 -13252.44950329 entropy T*S EENTRO = -0.00477164 eigenvalues EBANDS = -809.14975392 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -155.16407737 eV energy without entropy = -155.15930573 energy(sigma->0) = -155.16248683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) :-0.3929716E+01 (-0.1165744E+00) number of electron 142.0000057 magnetization 7.4548910 augmentation part -6.2208156 magnetization 6.4558814 Broyden mixing: rms(total) = 0.47193E+00 rms(broyden)= 0.47192E+00 rms(prec ) = 0.47755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 2.8772 1.2015 1.2015 0.7811 0.5969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9540.05575023 -Hartree energ DENC = -13464.88202374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -213.73258592 PAW double counting = 14286.19989984 -13730.55995492 entropy T*S EENTRO = -0.01776249 eigenvalues EBANDS = -791.61448533 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -159.09379354 eV energy without entropy = -159.07603105 energy(sigma->0) = -159.08787271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1962 total energy-change (2. order) :-0.1032071E+02 (-0.8455990E+00) number of electron 142.0000054 magnetization 3.8495723 augmentation part -6.2665248 magnetization 3.7299269 Broyden mixing: rms(total) = 0.35901E+00 rms(broyden)= 0.35892E+00 rms(prec ) = 0.37632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4871 3.9825 1.8110 0.8415 0.8415 0.8405 0.6058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9540.05575023 -Hartree energ DENC = -13491.60284381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -218.69986395 PAW double counting = 14663.63383572 -14107.95940182 entropy T*S EENTRO = 0.00346358 eigenvalues EBANDS = -770.30280837 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -169.41449962 eV energy without entropy = -169.41796320 energy(sigma->0) = -169.41565415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.6162885E+01 (-0.4811108E+00) number of electron 142.0000053 magnetization 1.9083201 augmentation part -6.2644211 magnetization 1.9761197 Broyden mixing: rms(total) = 0.25042E+00 rms(broyden)= 0.25040E+00 rms(prec ) = 0.26949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6487 5.0588 2.3662 0.9821 0.9821 0.8820 0.6034 0.6661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9540.05575023 -Hartree energ DENC = -13488.71144706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -222.78916695 PAW double counting = 14286.46190559 -13730.48421340 entropy T*S EENTRO = 0.03379604 eigenvalues EBANDS = -775.60137776 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -175.57738450 eV energy without entropy = -175.61118054 energy(sigma->0) = -175.58864985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2007 total energy-change (2. order) :-0.3821372E+01 (-0.4304597E+00) number of electron 142.0000055 magnetization 1.3918572 augmentation part -6.2079679 magnetization 1.3698167 Broyden mixing: rms(total) = 0.11311E+00 rms(broyden)= 0.11296E+00 rms(prec ) = 0.13149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6690 5.7864 2.4798 0.9887 0.9887 0.9360 0.9360 0.6183 0.6183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9540.05575023 -Hartree energ DENC = -13474.11406386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -225.88008390 PAW double counting = 13690.48586980 -13134.21892949 entropy T*S EENTRO = 0.03230286 eigenvalues EBANDS = -791.21697049 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -179.39875604 eV energy without entropy = -179.43105890 energy(sigma->0) = -179.40952366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2151 total energy-change (2. order) :-0.1013547E+01 (-0.7295186E-01) number of electron 142.0000055 magnetization 0.9117935 augmentation part -6.1913957 magnetization 0.8834111 Broyden mixing: rms(total) = 0.84455E-01 rms(broyden)= 0.84430E-01 rms(prec ) = 0.10180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6945 6.2381 2.5863 1.5495 0.9785 0.9785 0.9364 0.7309 0.6262 0.6262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9540.05575023 -Hartree energ DENC = -13467.42054687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.68484463 PAW double counting = 13594.22784806 -13037.95363890 entropy T*S EENTRO = 0.03144434 eigenvalues EBANDS = -798.12568388 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.41230285 eV energy without entropy = -180.44374719 energy(sigma->0) = -180.42278429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2070 total energy-change (2. order) :-0.5018748E+00 (-0.3122449E-01) number of electron 142.0000055 magnetization 0.4987637 augmentation part -6.2064675 magnetization 0.4768555 Broyden mixing: rms(total) = 0.44851E-01 rms(broyden)= 0.44836E-01 rms(prec ) = 0.56237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7091 6.5964 2.6865 1.9623 0.9899 0.9899 0.9647 0.9647 0.6849 0.6092 0.6424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9540.05575023 -Hartree energ DENC = -13456.92522361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.28652606 PAW double counting = 13572.61112003 -13016.33434802 entropy T*S EENTRO = 0.03104380 eigenvalues EBANDS = -808.52336285 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.91417768 eV energy without entropy = -180.94522148 energy(sigma->0) = -180.92452561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) ---------------------------------------