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 22:39:04 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 0.914 0.538 0.064- 19 2.30 3 2.42 14 2.43 2 0.847 0.307 0.387- 20 2.31 13 2.33 4 2.33 24 2.47 3 0.115 0.459 0.158- 8 2.34 17 2.38 7 2.39 1 2.42 4 0.130 0.310 0.308- 2 2.33 7 2.36 8 2.37 18 2.45 5 0.801 0.338 0.005- 10 2.37 7 2.37 14 2.39 23 2.40 6 0.936 0.460 0.505- 8 2.36 9 2.37 24 2.40 13 2.42 7 0.080 0.342 0.101- 21 2.33 4 2.36 5 2.37 3 2.39 8 0.154 0.427 0.364- 3 2.34 22 2.35 6 2.36 4 2.37 9 0.964 0.576 0.561- 11 2.13 27 2.22 6 2.37 10 0.759 0.257 0.844- 28 2.37 5 2.37 12 2.38 31 2.43 11 0.145 0.536 0.692- 35 1.70 9 2.13 16 2.16 25 2.51 12 0.999 0.231 0.713- 26 2.35 10 2.38 15 2.59 13 0.903 0.345 0.586- 31 2.30 2 2.33 15 2.38 6 2.42 14 0.846 0.448 0.919- 16 2.32 5 2.39 32 2.42 1 2.43 15 0.162 0.346 0.708- 29 2.37 13 2.38 16 2.46 26 2.54 12 2.59 16 0.114 0.453 0.820- 11 2.16 30 2.29 14 2.32 15 2.46 17 0.419 0.454 0.115- 30 2.29 19 2.31 3 2.38 23 2.44 18 0.327 0.237 0.425- 20 2.33 29 2.42 4 2.45 19 0.699 0.483 0.173- 1 2.30 17 2.31 24 2.35 20 0.563 0.287 0.324- 2 2.31 18 2.33 23 2.37 21 0.321 0.316 0.979- 7 2.33 26 2.33 30 2.34 23 2.37 22 0.438 0.428 0.445- 8 2.35 29 2.36 25 2.36 24 2.37 23 0.540 0.339 0.127- 21 2.37 20 2.37 5 2.40 17 2.44 24 0.722 0.422 0.358- 19 2.35 22 2.37 6 2.40 2 2.47 25 0.442 0.498 0.622- 33 1.79 32 2.30 22 2.36 11 2.51 26 0.266 0.239 0.818- 21 2.33 12 2.35 28 2.42 15 2.54 27 0.740 0.579 0.691- 34 1.68 33 1.76 9 2.22 28 0.536 0.219 0.709- 10 2.37 26 2.42 31 2.50 29 0.393 0.330 0.565- 22 2.36 15 2.37 31 2.41 18 2.42 30 0.375 0.427 0.911- 16 2.29 17 2.29 32 2.32 21 2.34 31 0.647 0.338 0.696- 13 2.30 32 2.35 29 2.41 10 2.43 28 2.50 32 0.603 0.448 0.776- 25 2.30 30 2.32 31 2.35 14 2.42 33 0.555 0.577 0.595- 27 1.76 25 1.79 34 0.716 0.615 0.831- 36 0.92 27 1.68 35 0.242 0.605 0.759- 11 1.70 36 0.780 0.602 0.899- 34 0.92 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) 0.913548880 0.538239890 0.063895890 0.846729010 0.306840080 0.386665340 0.115200990 0.458671480 0.157693040 0.130140250 0.310483870 0.307850880 0.801157850 0.337573390 0.005018070 0.935693410 0.459521830 0.505049690 0.079509110 0.342277930 0.100899490 0.153960710 0.426595060 0.363924150 0.964130140 0.575605150 0.561487880 0.759025520 0.257178580 0.844337880 0.145276210 0.536076000 0.692061760 0.998615540 0.230542480 0.713005650 0.903099690 0.345399570 0.585771730 0.845799300 0.447892300 0.919067530 0.161798920 0.345796620 0.707547000 0.113909440 0.452669930 0.819857780 0.418845050 0.454190620 0.114513880 0.327232290 0.237133460 0.425181610 0.698540080 0.482924080 0.172928790 0.562733940 0.287281960 0.324433050 0.321167720 0.315536780 0.979067140 0.438418740 0.427962350 0.444776830 0.539746640 0.339370630 0.127397070 0.722112570 0.421705040 0.358216890 0.441836690 0.498093280 0.621821060 0.266076500 0.239414510 0.818358940 0.739604890 0.579194900 0.691415640 0.535851130 0.219013620 0.709231240 0.393494910 0.329630590 0.565046460 0.375020770 0.426760720 0.911175190 0.647387440 0.338462560 0.695640770 0.603231010 0.448098780 0.775881010 0.554557950 0.576637770 0.595299300 0.716283150 0.614732250 0.831065300 0.241528640 0.604501460 0.758719820 0.779798320 0.601536520 0.899066580 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) 0.91354888 0.53823989 0.06389589 0.84672901 0.30684008 0.38666534 0.11520099 0.45867148 0.15769304 0.13014025 0.31048387 0.30785088 0.80115785 0.33757339 0.00501807 0.93569341 0.45952183 0.50504969 0.07950911 0.34227793 0.10089949 0.15396071 0.42659506 0.36392415 0.96413014 0.57560515 0.56148788 0.75902552 0.25717858 0.84433788 0.14527621 0.53607600 0.69206176 0.99861554 0.23054248 0.71300565 0.90309969 0.34539957 0.58577173 0.84579930 0.44789230 0.91906753 0.16179892 0.34579662 0.70754700 0.11390944 0.45266993 0.81985778 0.41884505 0.45419062 0.11451388 0.32723229 0.23713346 0.42518161 0.69854008 0.48292408 0.17292879 0.56273394 0.28728196 0.32443305 0.32116772 0.31553678 0.97906714 0.43841874 0.42796235 0.44477683 0.53974664 0.33937063 0.12739707 0.72211257 0.42170504 0.35821689 0.44183669 0.49809328 0.62182106 0.26607650 0.23941451 0.81835894 0.73960489 0.57919490 0.69141564 0.53585113 0.21901362 0.70923124 0.39349491 0.32963059 0.56504646 0.37502077 0.42676072 0.91117519 0.64738744 0.33846256 0.69564077 0.60323101 0.44809878 0.77588101 0.55455795 0.57663777 0.59529930 0.71628315 0.61473225 0.83106530 0.24152864 0.60450146 0.75871982 0.77979832 0.60153652 0.89906658 position of ions in cartesian coordinates (Angst): 7.00061642 10.58346478 0.69245637 6.48856908 6.03342718 4.19039282 0.88279671 9.01890318 1.70896047 0.99727775 6.10507538 3.33626003 6.13935272 6.63773932 0.05438213 7.17031217 9.03562370 5.47335480 0.60928626 6.73024517 1.09347401 1.17981632 8.38818132 3.94394063 7.38822568 11.31818162 6.08499014 5.81648846 5.05692814 9.15030913 1.11326612 10.54091600 7.50005323 7.65249074 4.53317984 7.72702761 6.92054323 6.79162628 6.34816054 6.48144462 8.80695108 9.96017378 1.23988130 6.79943352 7.66787080 0.87289943 8.90089410 8.88501192 3.20965150 8.93079558 1.24101669 2.50761376 4.66277894 4.60780365 5.35298249 9.49578448 1.87407426 4.31228646 5.64885391 3.51596532 2.46114036 6.20443126 10.61040515 3.35964665 8.41506648 4.82016215 4.13613248 6.67307863 1.38063517 5.53362084 8.29202837 3.88208957 3.38583874 9.79405797 6.73883650 2.03897083 4.70763145 8.86876861 5.66766623 11.38876724 7.49305106 4.10628079 4.30648671 7.68612335 3.01539084 6.48155925 6.12355540 2.87382166 8.39143871 9.87464244 4.96099469 6.65522316 7.53883989 4.62261955 8.81101112 8.40842423 4.24963303 11.33848614 6.45141329 5.48894941 12.08754170 9.00647073 1.85085812 11.88637266 8.22244396 5.97567251 11.82807275 9.74341828 -------------------------------------------------------------------------------------------------------- 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 258503. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3296. 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 1368 Maximum index for augmentation-charges 1480 (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 : 1737 total energy-change (2. order) : 0.6643996E+03 (-0.4154131E+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 = 9550.12017134 -Hartree energ DENC = -13212.59977258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.26479145 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00999749 eigenvalues EBANDS = -212.87978888 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 664.39957752 eV energy without entropy = 664.40957502 energy(sigma->0) = 664.40291002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.7507411E+03 (-0.7150010E+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 = 9550.12017134 -Hartree energ DENC = -13212.59977258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.26479145 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01698990 eigenvalues EBANDS = -963.61388941 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.34151542 eV energy without entropy = -86.32452552 energy(sigma->0) = -86.33585212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) :-0.8830509E+02 (-0.8654449E+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 = 9550.12017134 -Hartree energ DENC = -13212.59977258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.26479145 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01086625 eigenvalues EBANDS = -1051.92510447 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.64660683 eV energy without entropy = -174.63574058 energy(sigma->0) = -174.64298475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.3081977E+01 (-0.3062104E+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 = 9550.12017134 -Hartree energ DENC = -13212.59977258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.26479145 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01384003 eigenvalues EBANDS = -1055.00410759 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.72858372 eV energy without entropy = -177.71474370 energy(sigma->0) = -177.72397038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) :-0.1226983E+00 (-0.1226441E+00) number of electron 142.0000007 magnetization 30.9704830 augmentation part -6.0898821 magnetization 28.9520769 Broyden mixing: rms(total) = 0.28377E+01 rms(broyden)= 0.28372E+01 rms(prec ) = 0.29564E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9550.12017134 -Hartree energ DENC = -13212.59977258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.26479145 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01382122 eigenvalues EBANDS = -1055.12682471 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.85128204 eV energy without entropy = -177.83746082 energy(sigma->0) = -177.84667497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1953 total energy-change (2. order) : 0.3139915E+02 (-0.8065270E+01) number of electron 142.0000007 magnetization 25.6677904 augmentation part -6.2697648 magnetization 23.7527175 Broyden mixing: rms(total) = 0.17176E+01 rms(broyden)= 0.17173E+01 rms(prec ) = 0.17726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 0.9886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9550.12017134 -Hartree energ DENC = -13319.47662861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.85794046 PAW double counting = 6726.68036259 -6169.27386526 entropy T*S EENTRO = -0.01613880 eigenvalues EBANDS = -939.08545728 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -146.45212769 eV energy without entropy = -146.43598889 energy(sigma->0) = -146.44674809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.3910702E+00 (-0.1798465E+01) number of electron 142.0000007 magnetization 21.2147451 augmentation part -6.4261164 magnetization 19.2524119 Broyden mixing: rms(total) = 0.11619E+01 rms(broyden)= 0.11617E+01 rms(prec ) = 0.11920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0564 1.3641 0.7487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9550.12017134 -Hartree energ DENC = -13384.84180873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -208.20209921 PAW double counting = 10319.85992953 -9763.64070549 entropy T*S EENTRO = -0.00990505 eigenvalues EBANDS = -875.58614904 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -146.84319785 eV energy without entropy = -146.83329280 energy(sigma->0) = -146.83989617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) :-0.2488390E+01 (-0.2726688E+00) number of electron 142.0000007 magnetization 15.8811391 augmentation part -6.3546699 magnetization 14.1994664 Broyden mixing: rms(total) = 0.79503E+00 rms(broyden)= 0.79500E+00 rms(prec ) = 0.80620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 2.1025 1.0841 0.6132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9550.12017134 -Hartree energ DENC = -13414.91830186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -209.24861676 PAW double counting = 12480.07831105 -11924.19092848 entropy T*S EENTRO = -0.00908926 eigenvalues EBANDS = -846.62050297 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.33158815 eV energy without entropy = -149.32249889 energy(sigma->0) = -149.32855840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2034 total energy-change (2. order) :-0.6312294E+01 (-0.3447744E+00) number of electron 142.0000007 magnetization 13.0602196 augmentation part -6.2268003 magnetization 12.0528332 Broyden mixing: rms(total) = 0.58904E+00 rms(broyden)= 0.58899E+00 rms(prec ) = 0.60020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2047 2.4051 1.0363 0.7567 0.6206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9550.12017134 -Hartree energ DENC = -13447.46178767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -211.82352688 PAW double counting = 14059.84251516 -13504.21391638 entropy T*S EENTRO = -0.01206390 eigenvalues EBANDS = -817.55264233 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -155.64388187 eV energy without entropy = -155.63181797 energy(sigma->0) = -155.63986057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.4328925E+01 (-0.1337501E+00) number of electron 142.0000007 magnetization 6.6209703 augmentation part -6.2291175 magnetization 5.9315648 Broyden mixing: rms(total) = 0.46457E+00 rms(broyden)= 0.46456E+00 rms(prec ) = 0.46916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 3.0569 1.2529 1.2529 0.7624 0.5978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9550.12017134 -Hartree energ DENC = -13465.85870973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -213.50997190 PAW double counting = 14527.79122997 -13972.26141203 entropy T*S EENTRO = -0.01490947 eigenvalues EBANDS = -801.69657352 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -159.97280655 eV energy without entropy = -159.95789708 energy(sigma->0) = -159.96783673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1962 total energy-change (2. order) :-0.1123537E+02 (-0.9273196E+00) number of electron 142.0000007 magnetization 3.5177944 augmentation part -6.2748241 magnetization 3.5282277 Broyden mixing: rms(total) = 0.34155E+00 rms(broyden)= 0.34146E+00 rms(prec ) = 0.35948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5103 4.0253 1.9162 0.8640 0.8640 0.7903 0.6021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9550.12017134 -Hartree energ DENC = -13489.99916826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -219.20382183 PAW double counting = 14854.12008262 -14298.49460334 entropy T*S EENTRO = 0.01851786 eigenvalues EBANDS = -783.22672388 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -171.20817670 eV energy without entropy = -171.22669456 energy(sigma->0) = -171.21434932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.5741790E+01 (-0.4558356E+00) number of electron 142.0000007 magnetization 1.8787510 augmentation part -6.2585871 magnetization 1.8952095 Broyden mixing: rms(total) = 0.20695E+00 rms(broyden)= 0.20693E+00 rms(prec ) = 0.22357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6476 4.9985 2.4263 0.9810 0.9810 0.8760 0.6738 0.5970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9550.12017134 -Hartree energ DENC = -13482.63160184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -223.31626209 PAW double counting = 14361.19109213 -13805.24108492 entropy T*S EENTRO = 0.03242331 eigenvalues EBANDS = -792.56207307 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -176.94996635 eV energy without entropy = -176.98238966 energy(sigma->0) = -176.96077412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3162683E+01 (-0.3187023E+00) number of electron 142.0000007 magnetization 1.2730318 augmentation part -6.2107368 magnetization 1.2414201 Broyden mixing: rms(total) = 0.11198E+00 rms(broyden)= 0.11188E+00 rms(prec ) = 0.12880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6699 5.7547 2.5375 0.9771 0.9771 0.9449 0.9449 0.6115 0.6115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9550.12017134 -Hartree energ DENC = -13469.46678021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -225.91681433 PAW double counting = 13834.02215069 -13277.83794401 entropy T*S EENTRO = 0.02911342 eigenvalues EBANDS = -806.51991542 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.11264973 eV energy without entropy = -180.14176315 energy(sigma->0) = -180.12235421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) :-0.8499786E+00 (-0.5113695E-01) number of electron 142.0000007 magnetization 0.7553382 augmentation part -6.2073654 magnetization 0.7271269 Broyden mixing: rms(total) = 0.71072E-01 rms(broyden)= 0.71062E-01 rms(prec ) = 0.86961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7116 6.2568 2.6130 1.6721 0.9908 0.9908 0.9321 0.7270 0.6107 0.6107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9550.12017134 -Hartree energ DENC = -13463.18758801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.60154294 PAW double counting = 13760.84700785 -13204.66996983 entropy T*S EENTRO = 0.02853302 eigenvalues EBANDS = -812.95660853 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.96262832 eV energy without entropy = -180.99116134 energy(sigma->0) = -180.97213933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2007 total energy-change (2. order) :-0.4965280E+00 (-0.2850762E-01) number of electron 142.0000007 magnetization 0.4440536 augmentation part -6.2272892 magnetization 0.4234031 Broyden mixing: rms(total) = 0.46236E-01 rms(broyden)= 0.46216E-01 rms(prec ) = 0.56175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7065 6.5563 2.6946 2.0454 0.9696 0.9696 0.9627 0.9627 0.6538 0.6538 0.5970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9550.12017134 -Hartree energ DENC = -13452.62502062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.22250516 PAW double counting = 13739.67531191 -13183.51529373 entropy T*S EENTRO = 0.02812915 eigenvalues EBANDS = -823.37731801 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -181.45915633 eV energy without entropy = -181.48728548 energy(sigma->0) = -181.46853271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) ---------------------------------------