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 22:39:06 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 0.913 0.538 0.064- 19 2.32 14 2.43 3 2.43 2 0.848 0.308 0.387- 20 2.30 13 2.32 4 2.33 24 2.48 3 0.118 0.459 0.159- 8 2.35 17 2.37 7 2.39 1 2.43 4 0.132 0.311 0.310- 2 2.33 7 2.36 8 2.38 18 2.45 5 0.804 0.335 0.011- 14 2.36 7 2.36 10 2.38 23 2.39 6 0.932 0.458 0.506- 8 2.36 9 2.37 24 2.40 13 2.40 7 0.083 0.342 0.103- 21 2.35 4 2.36 5 2.36 3 2.39 8 0.155 0.428 0.366- 3 2.35 22 2.35 6 2.36 4 2.38 9 0.969 0.575 0.556- 27 2.31 6 2.37 11 2.43 10 0.764 0.257 0.846- 28 2.37 5 2.38 12 2.40 31 2.46 11 0.163 0.554 0.729- 25 2.33 16 2.37 9 2.43 12 0.002 0.226 0.714- 26 2.36 10 2.40 15 2.53 13 0.907 0.345 0.587- 31 2.30 2 2.32 15 2.37 6 2.40 14 0.844 0.445 0.926- 5 2.36 16 2.37 32 2.42 1 2.43 15 0.161 0.339 0.710- 29 2.35 13 2.37 16 2.39 26 2.48 12 2.53 16 0.107 0.445 0.811- 30 2.31 14 2.37 11 2.37 15 2.39 17 0.419 0.454 0.114- 19 2.31 30 2.31 3 2.37 23 2.45 18 0.329 0.237 0.428- 20 2.33 29 2.41 4 2.45 19 0.698 0.482 0.176- 17 2.31 1 2.32 24 2.36 20 0.564 0.288 0.327- 2 2.30 18 2.33 23 2.37 21 0.325 0.316 0.979- 26 2.35 7 2.35 23 2.37 30 2.38 22 0.432 0.431 0.460- 25 2.32 29 2.35 8 2.35 24 2.39 23 0.542 0.339 0.130- 20 2.37 21 2.37 5 2.39 17 2.45 24 0.712 0.421 0.363- 19 2.36 22 2.39 6 2.40 2 2.48 25 0.396 0.511 0.614- 33 1.69 22 2.32 11 2.33 27 2.65 26 0.268 0.237 0.822- 21 2.35 12 2.36 28 2.42 15 2.48 27 0.711 0.559 0.663- 33 1.62 34 1.85 9 2.31 32 2.59 25 2.65 28 0.539 0.218 0.713- 10 2.37 26 2.42 31 2.52 29 0.392 0.329 0.568- 22 2.35 15 2.35 18 2.41 31 2.42 30 0.373 0.429 0.909- 17 2.31 16 2.31 32 2.37 21 2.38 31 0.649 0.338 0.695- 13 2.30 32 2.37 29 2.42 10 2.46 28 2.52 32 0.611 0.450 0.775- 30 2.37 31 2.37 14 2.42 27 2.59 33 0.538 0.575 0.583- 27 1.62 25 1.69 34 0.630 0.615 0.789- 36 1.03 35 1.06 27 1.85 35 0.493 0.611 0.782- 34 1.06 36 0.670 0.605 0.878- 34 1.03 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) 0.913205480 0.537910740 0.064288660 0.847894090 0.307589490 0.387364900 0.117553640 0.459212190 0.159070270 0.131788710 0.311172900 0.310264030 0.803655050 0.335329420 0.011040920 0.931882900 0.458381770 0.506011430 0.082946120 0.342477690 0.102797880 0.154540450 0.427763280 0.366207870 0.968605940 0.575076580 0.556165230 0.763799520 0.256599410 0.846206260 0.163408240 0.553882340 0.728937430 0.001698810 0.226225660 0.713858550 0.906611480 0.344929190 0.586622150 0.844185960 0.444700030 0.926055540 0.160882730 0.338724730 0.710456650 0.106985260 0.444579630 0.811304230 0.419443740 0.454362270 0.113924210 0.329283260 0.237268390 0.427690980 0.698493050 0.482124670 0.175605150 0.563804600 0.288449260 0.326992980 0.325285560 0.315995870 0.978947180 0.431581210 0.431084740 0.459614630 0.541590270 0.339289640 0.129728950 0.711637770 0.421429920 0.363463180 0.395949940 0.511492690 0.613820300 0.267681690 0.236779670 0.822216980 0.711306050 0.559348280 0.663467840 0.538555260 0.218302500 0.713288130 0.391586030 0.328974690 0.568078360 0.373008800 0.429335600 0.908604190 0.649379370 0.338336620 0.695163860 0.611395870 0.449679350 0.774922350 0.537877060 0.575378400 0.583188630 0.630174080 0.615325280 0.788591750 0.492947020 0.610614910 0.781734760 0.670438540 0.605418210 0.877673960 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) 0.91320548 0.53791074 0.06428866 0.84789409 0.30758949 0.38736490 0.11755364 0.45921219 0.15907027 0.13178871 0.31117290 0.31026403 0.80365505 0.33532942 0.01104092 0.93188290 0.45838177 0.50601143 0.08294612 0.34247769 0.10279788 0.15454045 0.42776328 0.36620787 0.96860594 0.57507658 0.55616523 0.76379952 0.25659941 0.84620626 0.16340824 0.55388234 0.72893743 0.00169881 0.22622566 0.71385855 0.90661148 0.34492919 0.58662215 0.84418596 0.44470003 0.92605554 0.16088273 0.33872473 0.71045665 0.10698526 0.44457963 0.81130423 0.41944374 0.45436227 0.11392421 0.32928326 0.23726839 0.42769098 0.69849305 0.48212467 0.17560515 0.56380460 0.28844926 0.32699298 0.32528556 0.31599587 0.97894718 0.43158121 0.43108474 0.45961463 0.54159027 0.33928964 0.12972895 0.71163777 0.42142992 0.36346318 0.39594994 0.51149269 0.61382030 0.26768169 0.23677967 0.82221698 0.71130605 0.55934828 0.66346784 0.53855526 0.21830250 0.71328813 0.39158603 0.32897469 0.56807836 0.37300880 0.42933560 0.90860419 0.64937937 0.33833662 0.69516386 0.61139587 0.44967935 0.77492235 0.53787706 0.57537840 0.58318863 0.63017408 0.61532528 0.78859175 0.49294702 0.61061491 0.78173476 0.67043854 0.60541821 0.87767396 position of ions in cartesian coordinates (Angst): 6.99798491 10.57699267 0.69671292 6.49749720 6.04816290 4.19797414 0.90082530 9.02953521 1.72388587 1.00991006 6.11862385 3.36241196 6.15848901 6.59361592 0.11965332 7.14111185 9.01320658 5.48377743 0.63562441 6.73417307 1.11404735 1.18425892 8.41115215 3.96868990 7.42252418 11.30778830 6.02730720 5.85307210 5.04553986 9.17055725 1.25221368 10.89104384 7.89968445 0.01301815 4.44829778 7.73627071 6.94745443 6.78237716 6.35737676 6.46908143 8.74418116 10.03590466 1.23286045 6.66037824 7.69940343 0.81983875 8.74181372 8.79231488 3.21423932 8.93417075 1.23462628 2.52333055 4.66543208 4.63499835 5.35262209 9.48006560 1.90307867 4.32049103 5.67180664 3.54370794 2.49269577 6.21345839 10.60910512 3.30724997 8.47646235 4.98096325 4.15026040 6.67148612 1.40590636 5.45335140 8.28661866 3.93894498 3.03420399 10.05753191 6.65213018 2.05127156 4.65582233 8.91057919 5.45080939 10.99852116 7.19017348 4.12700281 4.29250389 7.73008892 3.00076291 6.46866223 6.15641289 2.85840374 8.44206884 9.84677984 4.97625905 6.65274679 7.53367149 4.68518769 8.84209003 8.39803499 4.12180570 11.31372302 6.32016681 4.82908699 12.09920251 8.54617383 3.77750231 12.00658204 8.47186285 5.13763758 11.90439881 9.51158090 -------------------------------------------------------------------------------------------------------- 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 1363 Maximum index for augmentation-charges 1481 (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) : 0.6679194E+03 (-0.4146153E+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 = 9526.58701830 -Hartree energ DENC = -13191.36410915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.36605629 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00501659 eigenvalues EBANDS = -206.96620967 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 667.91938318 eV energy without entropy = 667.92439978 energy(sigma->0) = 667.92105538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.7530461E+03 (-0.7173510E+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 = 9526.58701830 -Hartree energ DENC = -13191.36410915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.36605629 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00645857 eigenvalues EBANDS = -960.01087968 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.12672880 eV energy without entropy = -85.12027024 energy(sigma->0) = -85.12457595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.8918924E+02 (-0.8755251E+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 = 9526.58701830 -Hartree energ DENC = -13191.36410915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.36605629 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.03199964 eigenvalues EBANDS = -1049.17457568 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.31596587 eV energy without entropy = -174.28396624 energy(sigma->0) = -174.30529933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) :-0.3314871E+01 (-0.3294645E+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 = 9526.58701830 -Hartree energ DENC = -13191.36410915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.36605629 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.03506491 eigenvalues EBANDS = -1052.48638180 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.63083726 eV energy without entropy = -177.59577235 energy(sigma->0) = -177.61914896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2538 total energy-change (2. order) :-0.1435530E+00 (-0.1434743E+00) number of electron 142.0000028 magnetization 31.0075717 augmentation part -6.1682327 magnetization 28.6787682 Broyden mixing: rms(total) = 0.28342E+01 rms(broyden)= 0.28338E+01 rms(prec ) = 0.29496E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9526.58701830 -Hartree energ DENC = -13191.36410915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.36605629 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.03513920 eigenvalues EBANDS = -1052.62986055 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.77439031 eV energy without entropy = -177.73925111 energy(sigma->0) = -177.76267724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1863 total energy-change (2. order) : 0.3051163E+02 (-0.7574038E+01) number of electron 142.0000023 magnetization 26.0833783 augmentation part -6.3160069 magnetization 23.1073121 Broyden mixing: rms(total) = 0.16731E+01 rms(broyden)= 0.16728E+01 rms(prec ) = 0.17376E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9325 0.9325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9526.58701830 -Hartree energ DENC = -13295.70702505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -211.79823399 PAW double counting = 6637.30626351 -6079.80620206 entropy T*S EENTRO = -0.01628292 eigenvalues EBANDS = -939.28566753 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -147.26276095 eV energy without entropy = -147.24647802 energy(sigma->0) = -147.25733330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2052 total energy-change (2. order) :-0.2155254E+01 (-0.1877476E+01) number of electron 142.0000020 magnetization 21.6568215 augmentation part -6.4494896 magnetization 18.6699302 Broyden mixing: rms(total) = 0.11313E+01 rms(broyden)= 0.11312E+01 rms(prec ) = 0.11646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0615 1.3602 0.7627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9526.58701830 -Hartree energ DENC = -13362.13511526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.97425385 PAW double counting = 9888.91136717 -9332.49123124 entropy T*S EENTRO = -0.02142360 eigenvalues EBANDS = -874.75174530 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.41801498 eV energy without entropy = -149.39659139 energy(sigma->0) = -149.41087378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.8964120E+00 (-0.3186762E+00) number of electron 142.0000020 magnetization 16.5507595 augmentation part -6.3864368 magnetization 13.8425092 Broyden mixing: rms(total) = 0.77323E+00 rms(broyden)= 0.77321E+00 rms(prec ) = 0.78760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2377 2.0865 0.9918 0.6349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9526.58701830 -Hartree energ DENC = -13395.02058040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -211.03489045 PAW double counting = 12084.28036136 -11528.24080679 entropy T*S EENTRO = -0.01464923 eigenvalues EBANDS = -842.32824855 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -150.31442697 eV energy without entropy = -150.29977774 energy(sigma->0) = -150.30954389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) :-0.5120711E+01 (-0.3176623E+00) number of electron 142.0000021 magnetization 13.8157660 augmentation part -6.2646008 magnetization 11.9570656 Broyden mixing: rms(total) = 0.58333E+00 rms(broyden)= 0.58328E+00 rms(prec ) = 0.59355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2025 2.4345 0.9538 0.8140 0.6077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9526.58701830 -Hartree energ DENC = -13427.73060226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -212.98261039 PAW double counting = 13641.95877054 -13086.16713159 entropy T*S EENTRO = -0.02415924 eigenvalues EBANDS = -812.53379259 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -155.43513845 eV energy without entropy = -155.41097921 energy(sigma->0) = -155.42708537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2061 total energy-change (2. order) :-0.3495028E+01 (-0.9900735E-01) number of electron 142.0000021 magnetization 8.2458649 augmentation part -6.2465212 magnetization 6.9628064 Broyden mixing: rms(total) = 0.47811E+00 rms(broyden)= 0.47811E+00 rms(prec ) = 0.48535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 2.8209 1.1292 1.1292 0.7707 0.5993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9526.58701830 -Hartree energ DENC = -13445.75862729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -214.24378461 PAW double counting = 14077.56901650 -13521.85189312 entropy T*S EENTRO = -0.01919235 eigenvalues EBANDS = -796.67007239 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -158.93016616 eV energy without entropy = -158.91097381 energy(sigma->0) = -158.92376871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8971387E+01 (-0.6649436E+00) number of electron 142.0000019 magnetization 3.8576790 augmentation part -6.2735826 magnetization 3.6146288 Broyden mixing: rms(total) = 0.34959E+00 rms(broyden)= 0.34952E+00 rms(prec ) = 0.36189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 4.0426 1.8411 0.8543 0.8543 0.8024 0.6095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9526.58701830 -Hartree energ DENC = -13468.22090041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -218.53040356 PAW double counting = 14383.33227747 -13827.54492791 entropy T*S EENTRO = -0.00165096 eigenvalues EBANDS = -778.98033493 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -167.90155320 eV energy without entropy = -167.89990224 energy(sigma->0) = -167.90100288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1953 total energy-change (2. order) :-0.7059385E+01 (-0.5893255E+00) number of electron 142.0000019 magnetization 2.3120519 augmentation part -6.2778728 magnetization 2.3617238 Broyden mixing: rms(total) = 0.25534E+00 rms(broyden)= 0.25532E+00 rms(prec ) = 0.27410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6192 4.9354 2.3305 0.9735 0.9735 0.8266 0.5994 0.6957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9526.58701830 -Hartree energ DENC = -13470.25683034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -222.81634037 PAW double counting = 14125.65245170 -13569.58567030 entropy T*S EENTRO = 0.03360256 eigenvalues EBANDS = -780.03253898 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.96093862 eV energy without entropy = -174.99454118 energy(sigma->0) = -174.97213948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2070 total energy-change (2. order) :-0.3864009E+01 (-0.3728657E+00) number of electron 142.0000020 magnetization 1.7535030 augmentation part -6.2448549 magnetization 1.7128207 Broyden mixing: rms(total) = 0.12950E+00 rms(broyden)= 0.12944E+00 rms(prec ) = 0.14768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6607 5.5754 2.5556 1.0582 1.0582 0.8988 0.8988 0.6202 0.6202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9526.58701830 -Hartree energ DENC = -13457.60415308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -225.82270752 PAW double counting = 13613.38363726 -13057.08910608 entropy T*S EENTRO = 0.03657145 eigenvalues EBANDS = -793.77357660 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -178.82494748 eV energy without entropy = -178.86151893 energy(sigma->0) = -178.83713796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2052 total energy-change (2. order) :-0.1423130E+01 (-0.1213622E+00) number of electron 142.0000020 magnetization 1.1022953 augmentation part -6.2162355 magnetization 1.0520587 Broyden mixing: rms(total) = 0.10648E+00 rms(broyden)= 0.10643E+00 rms(prec ) = 0.12293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6756 6.0749 2.7418 1.4377 0.9607 0.9607 0.9456 0.7338 0.6125 0.6125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9526.58701830 -Hartree energ DENC = -13445.95210872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.11365361 PAW double counting = 13376.60147451 -12820.23378193 entropy T*S EENTRO = 0.03599496 eigenvalues EBANDS = -805.63038989 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.24807759 eV energy without entropy = -180.28407255 energy(sigma->0) = -180.26007591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2106 total energy-change (2. order) :-0.6601594E+00 (-0.4069062E-01) number of electron 142.0000020 magnetization 0.5653452 augmentation part -6.2191142 magnetization 0.5336179 Broyden mixing: rms(total) = 0.65882E-01 rms(broyden)= 0.65874E-01 rms(prec ) = 0.77853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7003 6.6830 2.5681 2.0296 1.0535 1.0535 0.8214 0.7895 0.7895 0.6077 0.6077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9526.58701830 -Hartree energ DENC = -13436.03480061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.79253294 PAW double counting = 13332.70131055 -12776.32337296 entropy T*S EENTRO = 0.03586618 eigenvalues EBANDS = -815.53909430 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.90823698 eV energy without entropy = -180.94410316 energy(sigma->0) = -180.92019238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) ---------------------------------------