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 09:32:45 running on 2 total cores distrk: each k-point on 2 cores, 1 groups distr: one band on NCORE= 1 cores, 2 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 0.32 0.75 NPAR = 2 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 ----------------------------------------------------------------------------- | | | 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 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 POTCAR: PAW_PBE N 08Apr2002 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 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 = 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 3 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 0.875 0.512 0.109- 14 2.34 3 2.36 19 2.37 2 0.873 0.240 0.431- 20 2.34 4 2.35 13 2.36 3 0.138 0.464 0.184- 8 2.32 1 2.36 17 2.36 7 2.51 4 0.122 0.292 0.345- 7 2.33 2 2.35 18 2.37 8 2.44 5 0.829 0.330 0.028- 23 2.32 7 2.37 14 2.37 10 2.38 6 0.923 0.417 0.504- 8 2.34 24 2.34 13 2.38 11 2.39 7 0.084 0.340 0.151- 4 2.33 21 2.33 5 2.37 3 2.51 8 0.168 0.414 0.376- 3 2.32 6 2.34 22 2.40 4 2.44 9 0.819 0.547 0.523- 27 2.37 11 2.37 24 2.48 10 0.776 0.243 0.880- 28 2.34 5 2.38 12 2.40 31 2.52 11 0.057 0.500 0.634- 25 2.36 9 2.37 16 2.38 6 2.39 12 0.031 0.207 0.772- 26 2.34 10 2.40 15 2.52 13 0.890 0.311 0.606- 31 2.34 2 2.36 6 2.38 15 2.39 14 0.856 0.440 0.938- 16 2.33 1 2.34 32 2.35 5 2.37 15 0.149 0.324 0.727- 29 2.36 16 2.38 13 2.39 26 2.47 12 2.52 16 0.105 0.434 0.815- 14 2.33 30 2.36 11 2.38 15 2.38 17 0.384 0.524 0.108- 3 2.36 30 2.38 19 2.40 18 0.374 0.241 0.434- 20 2.32 29 2.35 4 2.37 19 0.622 0.459 0.191- 24 2.35 1 2.37 17 2.40 23 2.40 20 0.621 0.292 0.353- 18 2.32 23 2.33 2 2.34 21 0.335 0.335 0.030- 7 2.33 23 2.37 30 2.37 26 2.39 22 0.412 0.432 0.512- 24 2.35 29 2.39 8 2.40 25 2.42 27 2.58 23 0.587 0.339 0.156- 5 2.32 20 2.33 21 2.37 19 2.40 24 0.671 0.456 0.405- 6 2.34 19 2.35 22 2.35 9 2.48 25 0.299 0.546 0.528- 36 1.78 11 2.36 22 2.42 27 2.64 26 0.271 0.247 0.885- 12 2.34 21 2.39 28 2.39 15 2.47 27 0.584 0.514 0.651- 36 1.74 9 2.37 32 2.38 22 2.58 25 2.64 28 0.524 0.208 0.776- 10 2.34 26 2.39 31 2.51 29 0.395 0.320 0.597- 18 2.35 15 2.36 31 2.37 22 2.39 30 0.355 0.445 0.942- 32 2.35 16 2.36 21 2.37 17 2.38 31 0.641 0.325 0.728- 13 2.34 29 2.37 32 2.39 28 2.51 10 2.52 32 0.603 0.435 0.817- 30 2.35 14 2.35 27 2.38 31 2.39 33 0.682 0.708 0.654- 34 0.74 34 0.686 0.693 0.591- 33 0.74 35 0.470 0.630 0.640- 36 1.01 36 0.435 0.581 0.646- 35 1.01 27 1.74 25 1.78 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) 0.874696640 0.511738120 0.109229370 0.872506780 0.240453610 0.430782230 0.137585390 0.464372860 0.183987120 0.122186420 0.292059780 0.345438860 0.829362150 0.329906360 0.028340610 0.922695480 0.416791950 0.503583090 0.083882230 0.339734490 0.150835790 0.168405030 0.413751520 0.376130440 0.819388400 0.547271630 0.522987490 0.775584640 0.243266820 0.880295010 0.057411950 0.499762270 0.633554940 0.031317220 0.206848290 0.771525170 0.889712860 0.310791890 0.606345300 0.856156930 0.439549020 0.938414230 0.148818290 0.324193780 0.727116040 0.105181530 0.434002090 0.815170220 0.383503590 0.523545490 0.107878770 0.373844460 0.241374390 0.434146460 0.621547530 0.458953270 0.191118900 0.620769080 0.292355470 0.352589570 0.334911760 0.334587550 0.030037560 0.412185900 0.431947350 0.511557620 0.587081260 0.339181290 0.156219760 0.671033420 0.456363790 0.404658450 0.298642280 0.546412180 0.527705250 0.270511960 0.246881710 0.884574080 0.584097190 0.514309290 0.651319510 0.523699480 0.208459930 0.776352020 0.394709330 0.319863960 0.596839310 0.354624650 0.444950470 0.942089400 0.640587840 0.324775760 0.728439340 0.603020390 0.435136280 0.816642170 0.681832230 0.707542270 0.654188600 0.686361590 0.693361210 0.591279780 0.470459720 0.630081870 0.639674070 0.434596310 0.580924800 0.645638130 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= 106 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 = 2432 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 3 1 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 = 627.1 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 1.00 14.00 Ionic Valenz ZVAL = 4.00 1.00 5.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.32 0.75 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 136.0000 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 = 0.24E-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 = 0.714928 1.351019 6.954243 0.511122 Thomas-Fermi vector in A = 1.802956 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 38 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) 0.87469664 0.51173812 0.10922937 0.87250678 0.24045361 0.43078223 0.13758539 0.46437286 0.18398712 0.12218642 0.29205978 0.34543886 0.82936215 0.32990636 0.02834061 0.92269548 0.41679195 0.50358309 0.08388223 0.33973449 0.15083579 0.16840503 0.41375152 0.37613044 0.81938840 0.54727163 0.52298749 0.77558464 0.24326682 0.88029501 0.05741195 0.49976227 0.63355494 0.03131722 0.20684829 0.77152517 0.88971286 0.31079189 0.60634530 0.85615693 0.43954902 0.93841423 0.14881829 0.32419378 0.72711604 0.10518153 0.43400209 0.81517022 0.38350359 0.52354549 0.10787877 0.37384446 0.24137439 0.43414646 0.62154753 0.45895327 0.19111890 0.62076908 0.29235547 0.35258957 0.33491176 0.33458755 0.03003756 0.41218590 0.43194735 0.51155762 0.58708126 0.33918129 0.15621976 0.67103342 0.45636379 0.40465845 0.29864228 0.54641218 0.52770525 0.27051196 0.24688171 0.88457408 0.58409719 0.51430929 0.65131951 0.52369948 0.20845993 0.77635202 0.39470933 0.31986396 0.59683931 0.35462465 0.44495047 0.94208940 0.64058784 0.32477576 0.72843934 0.60302039 0.43513628 0.81664217 0.68183223 0.70754227 0.65418860 0.68636159 0.69336121 0.59127978 0.47045972 0.63008187 0.63967407 0.43459631 0.58092480 0.64563813 position of ions in cartesian coordinates (Angst): 6.70288782 10.06235783 1.18374708 6.68610671 4.72806338 4.66849903 1.05433060 9.13100998 1.99391626 0.93632676 5.74280066 3.74361074 6.35548509 6.48698175 0.30713456 7.07070773 8.19542179 5.45746088 0.64279792 6.68023325 1.63464667 1.29050459 8.13563751 4.07622337 6.27905525 10.76105679 5.66775141 5.94338265 4.78337981 9.53998590 0.43995351 9.82687549 6.86599961 0.23998699 4.06727861 8.36121886 6.81795862 6.11113201 6.57112167 6.56081617 8.64289634 10.16983900 1.14040944 6.37465472 7.87994558 0.80601658 8.53382650 8.83421162 2.93882636 10.29452732 1.16911028 2.86480748 4.74616877 4.70495807 4.76298088 9.02444404 2.07120521 4.75701554 5.74861484 3.82110484 2.56646231 6.57902845 0.32552485 3.15862177 8.49342394 5.54388293 4.49886240 6.66935562 1.69299416 5.14219620 8.97352684 4.38538883 2.28852566 10.74415734 5.71887900 2.07296020 4.85445975 9.58635929 4.47599518 10.11291500 7.05851887 4.01316149 4.09896845 8.41352869 3.02469707 6.28951703 6.46810278 2.71752416 8.74910559 10.20966777 4.90888868 6.38609825 7.89428652 4.62100555 8.55612819 8.85016352 5.22494856 13.91247441 7.08961195 5.25965750 13.63363081 6.40785271 3.60517988 12.38936282 6.93231421 3.33035498 11.42278243 6.99694828 -------------------------------------------------------------------------------------------------------- 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 357745. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3906. kBytes fftplans : 29182. kBytes grid : 90808. kBytes one-center: 221. kBytes wavefun : 203628. 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 136.0000000 magnetization 36.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2306 Maximum index for augmentation-charges 2071 (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 : 1696 total energy-change (2. order) : 0.5808635E+03 (-0.3892305E+04) number of electron 136.0000000 magnetization 36.0000000 augmentation part 136.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.83226377 Ewald energy TEWEN = 8710.54232169 -Hartree energ DENC = -11851.71524985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -270.15818361 PAW double counting = 3027.27271826 -2465.30175395 entropy T*S EENTRO = -0.01809651 eigenvalues EBANDS = -194.60525748 atomic energy EATOM = 3600.01477972 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 580.86354204 eV energy without entropy = 580.88163855 energy(sigma->0) = 580.86957421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2260 total energy-change (2. order) :-0.6767110E+03 (-0.6412233E+03) number of electron 136.0000000 magnetization 36.0000000 augmentation part 136.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.83226377 Ewald energy TEWEN = 8710.54232169 -Hartree energ DENC = -11851.71524985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -270.15818361 PAW double counting = 3027.27271826 -2465.30175395 entropy T*S EENTRO = -0.01810182 eigenvalues EBANDS = -871.31629963 atomic energy EATOM = 3600.01477972 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.84750541 eV energy without entropy = -95.82940359 energy(sigma->0) = -95.84147147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7060272E+02 (-0.6885596E+02) number of electron 136.0000000 magnetization 36.0000000 augmentation part 136.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.83226377 Ewald energy TEWEN = 8710.54232169 -Hartree energ DENC = -11851.71524985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -270.15818361 PAW double counting = 3027.27271826 -2465.30175395 entropy T*S EENTRO = 0.00174192 eigenvalues EBANDS = -941.93886309 atomic energy EATOM = 3600.01477972 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -166.45022513 eV energy without entropy = -166.45196706 energy(sigma->0) = -166.45080578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2942728E+01 (-0.2924559E+01) number of electron 136.0000000 magnetization 36.0000000 augmentation part 136.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.83226377 Ewald energy TEWEN = 8710.54232169 -Hartree energ DENC = -11851.71524985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -270.15818361 PAW double counting = 3027.27271826 -2465.30175395 entropy T*S EENTRO = 0.00452544 eigenvalues EBANDS = -944.88437416 atomic energy EATOM = 3600.01477972 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -169.39295268 eV energy without entropy = -169.39747812 energy(sigma->0) = -169.39446116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) :-0.1332541E+00 (-0.1331884E+00) number of electron 135.9999998 magnetization 31.3758230 augmentation part -7.3967987 magnetization 26.5450883 Broyden mixing: rms(total) = 0.25795E+01 rms(broyden)= 0.25793E+01 rms(prec ) = 0.27299E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.83226377 Ewald energy TEWEN = 8710.54232169 -Hartree energ DENC = -11851.71524985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -270.15818361 PAW double counting = 3027.27271826 -2465.30175395 entropy T*S EENTRO = 0.00458423 eigenvalues EBANDS = -945.01768706 atomic energy EATOM = 3600.01477972 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -169.52620680 eV energy without entropy = -169.53079102 energy(sigma->0) = -169.52773487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.1548696E+05 (-0.1480901E+05) number of electron 135.9999996 magnetization 31.3076915 augmentation part -6.9476895 magnetization 12.4183786 Broyden mixing: rms(total) = 0.11312E+02 rms(broyden)= 0.11165E+02 rms(prec ) = 0.11748E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0194 0.0194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.83226377 Ewald energy TEWEN = 8710.54232169 -Hartree energ DENC = -11958.45793634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -252.08117538 PAW double counting = 6056.05886473 -5497.01821136 entropy T*S EENTRO = 0.01399288 eigenvalues EBANDS = -16340.38656858 atomic energy EATOM = 3600.01477972 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15656.48166886 eV energy without entropy = -15656.49566174 energy(sigma->0) = -15656.48633316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1964 total energy-change (2. order) : 0.1554178E+05 (-0.7559398E+03) number of electron 136.0000001 magnetization 29.5405296 augmentation part -7.1684865 magnetization 19.5265002 Broyden mixing: rms(total) = 0.30660E+01 rms(broyden)= 0.26940E+01 rms(prec ) = 0.27233E+01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2022 0.3648 0.0396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.83226377 Ewald energy TEWEN = 8710.54232169 -Hartree energ DENC = -11953.69668933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.46735394 PAW double counting = 6263.85049784 -5703.24289148 entropy T*S EENTRO = -0.02022867 eigenvalues EBANDS = -812.51196904 atomic energy EATOM = 3600.01477972 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -114.69926944 eV energy without entropy = -114.67904077 energy(sigma->0) = -114.69252655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.2853552E+02 (-0.1672254E+02) number of electron 136.0000000 magnetization 24.7496537 augmentation part -7.3906871 magnetization 19.6438802 Broyden mixing: rms(total) = 0.15547E+01 rms(broyden)= 0.15273E+01 rms(prec ) = 0.15718E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5346 1.2069 0.0378 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.83226377 Ewald energy TEWEN = 8710.54232169 -Hartree energ DENC = -11974.21083730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -250.61127254 PAW double counting = 8661.41367157 -8100.27372363 entropy T*S EENTRO = 0.00049916 eigenvalues EBANDS = -814.94249043 atomic energy EATOM = 3600.01477972 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -143.23478799 eV energy without entropy = -143.23528715 energy(sigma->0) = -143.23495437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------