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 20:47:21 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 0.801 0.586 0.075- 3 2.60 2 0.863 0.246 0.337- 3 0.989 0.478 0.115- 8 2.36 14 2.38 17 2.45 1 2.60 7 2.63 4 0.125 0.335 0.235- 18 2.44 7 2.47 5 0.677 0.323 0.940- 23 2.45 10 2.65 6 0.745 0.481 0.409- 8 2.26 13 2.34 7 1.000 0.353 0.028- 21 2.46 4 2.47 3 2.63 8 0.014 0.463 0.331- 9 2.10 6 2.26 3 2.36 9 0.064 0.566 0.371- 8 2.10 10 0.682 0.251 0.733- 28 2.55 15 2.60 31 2.61 5 2.65 11 0.034 0.638 0.902- 34 2.00 12 0.920 0.154 0.618- 13 0.844 0.379 0.497- 16 2.29 6 2.34 14 0.850 0.471 0.920- 3 2.38 19 2.65 15 0.997 0.291 0.677- 16 2.17 26 2.28 10 2.60 16 0.988 0.401 0.678- 25 1.57 15 2.17 13 2.29 17 0.302 0.464 0.072- 23 2.33 30 2.38 3 2.45 19 2.66 18 0.325 0.256 0.335- 4 2.44 20 2.61 19 0.636 0.430 0.097- 23 2.28 24 2.31 20 2.56 14 2.65 17 2.66 20 0.573 0.324 0.225- 24 0.66 23 2.23 19 2.56 18 2.61 21 0.239 0.318 0.890- 23 2.40 7 2.46 26 2.54 25 2.55 22 0.411 0.495 0.345- 23 0.418 0.355 0.059- 20 2.23 19 2.28 17 2.33 21 2.40 5 2.45 24 2.57 24 0.650 0.338 0.229- 20 0.66 19 2.31 23 2.57 25 0.147 0.420 0.762- 30 1.39 16 1.57 27 2.34 32 2.44 21 2.55 26 0.120 0.209 0.797- 15 2.28 28 2.49 21 2.54 27 0.330 0.512 0.712- 32 2.19 30 2.28 25 2.34 28 0.393 0.195 0.675- 26 2.49 10 2.55 29 0.200 0.362 0.494- 30 0.188 0.456 0.868- 25 1.39 27 2.28 17 2.38 31 0.542 0.316 0.549- 10 2.61 32 2.64 32 0.456 0.412 0.709- 27 2.19 25 2.44 31 2.64 33 0.753 0.539 0.717- 34 0.966 0.576 0.764- 11 2.00 35 0.344 0.854 0.412- 36 0.604 0.568 0.977- ----------------------------------------------------------------------------- | | | 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) 0.801087100 0.585547260 0.074925590 0.862706620 0.245523800 0.336542600 0.989479210 0.477924250 0.115242180 0.125085890 0.335329690 0.235096440 0.677391040 0.323198900 0.939837490 0.744934730 0.480627030 0.409143990 0.999851960 0.353074120 0.027965730 0.014430370 0.463171850 0.330692360 0.064066210 0.565828640 0.371141910 0.682275310 0.251185130 0.733383150 0.033977020 0.637771020 0.901949700 0.919662000 0.153508390 0.617606120 0.844350010 0.379217640 0.496650090 0.850395110 0.471281570 0.919579690 0.996562350 0.290649090 0.677301580 0.988254010 0.400750830 0.677886060 0.301856930 0.463782820 0.072352840 0.324755350 0.256028100 0.335371680 0.636161590 0.430362190 0.096950140 0.572540390 0.323684130 0.224856900 0.239331620 0.317867140 0.890391430 0.410978680 0.494832290 0.345395530 0.417714410 0.354709010 0.059477790 0.649804180 0.338316610 0.228587940 0.147265750 0.420182770 0.761816630 0.120317270 0.208695280 0.797041180 0.329949170 0.511567140 0.712132440 0.393409950 0.195015240 0.675080740 0.199929240 0.362070170 0.493964880 0.188332110 0.456427010 0.868017190 0.541656020 0.316203810 0.548921200 0.456041280 0.411760680 0.709081530 0.753032760 0.539357740 0.716540250 0.966080410 0.576024880 0.763693650 0.343849330 0.853807910 0.411786600 0.603547780 0.568261960 0.976965430 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) 0.80108710 0.58554726 0.07492559 0.86270662 0.24552380 0.33654260 0.98947921 0.47792425 0.11524218 0.12508589 0.33532969 0.23509644 0.67739104 0.32319890 0.93983749 0.74493473 0.48062703 0.40914399 0.99985196 0.35307412 0.02796573 0.01443037 0.46317185 0.33069236 0.06406621 0.56582864 0.37114191 0.68227531 0.25118513 0.73338315 0.03397702 0.63777102 0.90194970 0.91966200 0.15350839 0.61760612 0.84435001 0.37921764 0.49665009 0.85039511 0.47128157 0.91957969 0.99656235 0.29064909 0.67730158 0.98825401 0.40075083 0.67788606 0.30185693 0.46378282 0.07235284 0.32475535 0.25602810 0.33537168 0.63616159 0.43036219 0.09695014 0.57254039 0.32368413 0.22485690 0.23933162 0.31786714 0.89039143 0.41097868 0.49483229 0.34539553 0.41771441 0.35470901 0.05947779 0.64980418 0.33831661 0.22858794 0.14726575 0.42018277 0.76181663 0.12031727 0.20869528 0.79704118 0.32994917 0.51156714 0.71213244 0.39340995 0.19501524 0.67508074 0.19992924 0.36207017 0.49396488 0.18833211 0.45642701 0.86801719 0.54165602 0.31620381 0.54892120 0.45604128 0.41176068 0.70908153 0.75303276 0.53935774 0.71654025 0.96608041 0.57602488 0.76369365 0.34384933 0.85380791 0.41178660 0.60354778 0.56826196 0.97696543 position of ions in cartesian coordinates (Angst): 6.13881056 11.51367433 0.81198810 6.61100710 4.82775903 3.64719966 7.58247813 9.39747232 1.24890947 0.95854568 6.59362123 2.54780125 5.19091528 6.35509229 10.18526324 5.70850933 9.45061735 4.43399980 7.66196555 6.94253173 0.30307189 0.11058137 9.10739440 3.58379909 0.49094577 11.12594513 4.02216138 5.22834393 4.93907833 7.94786388 0.26036930 12.54055534 9.77466341 7.04746187 3.01845082 6.69315810 6.47033856 7.45659438 5.38232615 6.51666277 9.26685664 9.96572419 7.63675694 5.71506212 7.34009332 7.57308930 7.88000365 7.34642748 2.31315984 9.11940797 0.78410654 2.48863272 5.03430613 3.63451009 4.87496988 8.46225478 1.05067387 4.38743426 6.36463342 2.43683269 1.83402214 6.25025336 9.64940343 3.14937072 9.72993680 3.74314116 3.20098730 6.97467873 0.64457627 4.97951441 6.65235333 2.47726694 1.12851217 8.26209582 8.25600489 0.92200327 4.10359616 8.63774250 2.52843348 10.05899583 7.71756441 3.01473979 3.83460417 7.31602550 1.53207776 7.11942196 5.35322584 1.44320779 8.97476994 9.40692797 4.15076425 6.21754714 5.94880176 3.49468993 8.09649143 7.68450090 5.77056534 10.60544518 7.76533299 7.40317079 11.32643482 8.27634665 2.63495180 16.78851032 4.46263845 4.62504699 11.17379175 10.58762838 -------------------------------------------------------------------------------------------------------- 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 396818. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3288. 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 1356 Maximum index for augmentation-charges 1478 (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 : 3456 total energy-change (2. order) : 0.8294345E+03 (-0.4117865E+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 = 8649.06686307 -Hartree energ DENC = -12165.42000067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.62947578 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00542035 eigenvalues EBANDS = -184.61124732 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 829.43447555 eV energy without entropy = 829.43989590 energy(sigma->0) = 829.43628233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4707 total energy-change (2. order) :-0.7021260E+03 (-0.6658691E+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 = 8649.06686307 -Hartree energ DENC = -12165.42000067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.62947578 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.01002683 eigenvalues EBANDS = -886.75266868 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 127.30850136 eV energy without entropy = 127.29847453 energy(sigma->0) = 127.30515908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 5148 total energy-change (2. order) :-0.1035466E+03 (-0.9686178E+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 = 8649.06686307 -Hartree energ DENC = -12165.42000067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.62947578 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00784109 eigenvalues EBANDS = -990.28137840 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 23.76192372 eV energy without entropy = 23.76976481 energy(sigma->0) = 23.76453742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 5346 total energy-change (2. order) :-0.8411609E+01 (-0.8118718E+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 = 8649.06686307 -Hartree energ DENC = -12165.42000067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.62947578 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01087791 eigenvalues EBANDS = -998.68995025 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 15.35031505 eV energy without entropy = 15.36119296 energy(sigma->0) = 15.35394102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) :-0.3450432E+00 (-0.3439399E+00) number of electron 141.9999918 magnetization 32.0804487 augmentation part -6.8535072 magnetization 22.5125186 Broyden mixing: rms(total) = 0.49001E+02 rms(broyden)= 0.49001E+02 rms(prec ) = 0.49045E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8649.06686307 -Hartree energ DENC = -12165.42000067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.62947578 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01084999 eigenvalues EBANDS = -999.03502141 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 15.00527180 eV energy without entropy = 15.01612180 energy(sigma->0) = 15.00888847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 5328 total energy-change (2. order) : 0.2511862E+02 (-0.1577289E+02) number of electron 141.9999981 magnetization 27.8080044 augmentation part -8.1421691 magnetization 17.5019907 Broyden mixing: rms(total) = 0.14400E+02 rms(broyden)= 0.14400E+02 rms(prec ) = 0.14605E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 1.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8649.06686307 -Hartree energ DENC = -12389.45363798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.96703626 PAW double counting = 191940.62905720 -191384.22373137 entropy T*S EENTRO = -0.01080103 eigenvalues EBANDS = -762.37418861 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 40.12389383 eV energy without entropy = 40.13469485 energy(sigma->0) = 40.12749417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 5418 total energy-change (2. order) :-0.5653187E+02 (-0.2473228E+02) number of electron 141.9999909 magnetization 25.4185419 augmentation part -6.0928662 magnetization 15.6423522 Broyden mixing: rms(total) = 0.84020E+01 rms(broyden)= 0.84011E+01 rms(prec ) = 0.89496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1145 1.6225 0.6065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8649.06686307 -Hartree energ DENC = -12165.11269523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -232.99262568 PAW double counting = 339922.78882783 -339366.25760213 entropy T*S EENTRO = -0.00864753 eigenvalues EBANDS = -1039.34946617 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -16.40797704 eV energy without entropy = -16.39932951 energy(sigma->0) = -16.40509453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 4527 total energy-change (2. order) : 0.4909034E+02 (-0.8969418E+01) number of electron 141.9999909 magnetization 24.3713816 augmentation part -6.0725565 magnetization 16.2130886 Broyden mixing: rms(total) = 0.57405E+01 rms(broyden)= 0.57404E+01 rms(prec ) = 0.59977E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8317 1.6835 0.5850 0.2265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8649.06686307 -Hartree energ DENC = -12278.76131681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.85702280 PAW double counting = 414820.01479793 -414264.65224628 entropy T*S EENTRO = -0.00671650 eigenvalues EBANDS = -879.57936488 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 32.68236253 eV energy without entropy = 32.68907902 energy(sigma->0) = 32.68460136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 4437 total energy-change (2. order) : 0.1245287E+02 (-0.3328420E+01) number of electron 141.9999916 magnetization 22.4734729 augmentation part -6.3676321 magnetization 14.2196527 Broyden mixing: rms(total) = 0.39822E+01 rms(broyden)= 0.39821E+01 rms(prec ) = 0.41647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8884 1.7290 0.5800 0.6223 0.6223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8649.06686307 -Hartree energ DENC = -12308.02997262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.56099260 PAW double counting = 440840.60284538 -440285.66893290 entropy T*S EENTRO = 0.00263191 eigenvalues EBANDS = -838.73457822 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 45.13523282 eV energy without entropy = 45.13260091 energy(sigma->0) = 45.13435551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 4887 total energy-change (2. order) : 0.9032722E+01 (-0.1806898E+01) number of electron 141.9999926 magnetization 21.6164041 augmentation part -7.1290933 magnetization 13.4117866 Broyden mixing: rms(total) = 0.21707E+01 rms(broyden)= 0.21680E+01 rms(prec ) = 0.22294E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8448 1.8171 0.7029 0.7029 0.5240 0.4771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8649.06686307 -Hartree energ DENC = -12361.84897541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.76438547 PAW double counting = 467395.00223259 -466840.57962997 entropy T*S EENTRO = 0.01642466 eigenvalues EBANDS = -776.18194318 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 54.16795510 eV energy without entropy = 54.15153044 energy(sigma->0) = 54.16248021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3996 total energy-change (2. order) :-0.2876675E+01 (-0.8812765E+00) number of electron 141.9999924 magnetization 19.4438815 augmentation part -6.7130434 magnetization 11.4835358 Broyden mixing: rms(total) = 0.17592E+01 rms(broyden)= 0.17580E+01 rms(prec ) = 0.19564E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8900 1.8095 0.9986 0.9986 0.5379 0.5379 0.4578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8649.06686307 -Hartree energ DENC = -12350.36998446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.29531329 PAW double counting = 476197.19119018 -475642.61513670 entropy T*S EENTRO = 0.00536422 eigenvalues EBANDS = -789.14907165 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 51.29128017 eV energy without entropy = 51.28591595 energy(sigma->0) = 51.28949210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 5112 total energy-change (2. order) :-0.2255584E+00 (-0.4802871E+00) number of electron 141.9999930 magnetization 18.8427241 augmentation part -7.2269544 magnetization 11.6335125 Broyden mixing: rms(total) = 0.87333E+00 rms(broyden)= 0.87037E+00 rms(prec ) = 0.92218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8222 1.8298 1.0277 1.0277 0.5954 0.5093 0.5093 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8649.06686307 -Hartree energ DENC = -12374.25623069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -229.04629912 PAW double counting = 488542.91534263 -487988.43495926 entropy T*S EENTRO = -0.00066520 eigenvalues EBANDS = -764.63569842 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 51.06572180 eV energy without entropy = 51.06638700 energy(sigma->0) = 51.06594354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 4104 total energy-change (2. order) :-0.6163060E+00 (-0.2097105E+00) number of electron 141.9999924 magnetization 15.5086212 augmentation part -7.1223488 magnetization 8.5096012 Broyden mixing: rms(total) = 0.74616E+00 rms(broyden)= 0.74584E+00 rms(prec ) = 0.76995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8837 1.5987 1.4360 1.4360 0.6065 0.6065 0.6284 0.3786 0.3786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8649.06686307 -Hartree energ DENC = -12374.57523378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -229.60252052 PAW double counting = 489178.15401055 -488623.65631992 entropy T*S EENTRO = 0.00136317 eigenvalues EBANDS = -764.39611556 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 50.44941581 eV energy without entropy = 50.44805265 energy(sigma->0) = 50.44896142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3942 total energy-change (2. order) :-0.3900171E+01 (-0.3009440E+00) number of electron 141.9999924 magnetization 13.0045297 augmentation part -6.8893632 magnetization 6.8274008 Broyden mixing: rms(total) = 0.86603E+00 rms(broyden)= 0.86516E+00 rms(prec ) = 0.97940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9586 2.1287 2.1287 0.9392 0.7634 0.7634 0.6980 0.4240 0.4240 0.3585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8649.06686307 -Hartree energ DENC = -12380.09807774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -232.00370162 PAW double counting = 490068.39660956 -489513.80737565 entropy T*S EENTRO = 0.02042660 eigenvalues EBANDS = -760.48286851 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 46.54924451 eV energy without entropy = 46.52881791 energy(sigma->0) = 46.54243565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 4671 total energy-change (2. order) :-0.3151036E+01 (-0.5870827E+00) number of electron 141.9999938 magnetization 12.6797322 augmentation part -7.3753294 magnetization 7.5690927 Broyden mixing: rms(total) = 0.90237E+00 rms(broyden)= 0.90153E+00 rms(prec ) = 0.10252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 2.0758 2.0758 1.1183 0.7714 0.7714 0.6977 0.4880 0.3464 0.3542 0.3542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8649.06686307 -Hartree energ DENC = -12396.71158198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -233.45780211 PAW double counting = 490454.80353113 -489900.27866259 entropy T*S EENTRO = 0.01456974 eigenvalues EBANDS = -745.49607715 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 43.39820890 eV energy without entropy = 43.38363916 energy(sigma->0) = 43.39335232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) ---------------------------------------