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 15:38:02 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 0.724 0.727 0.658- 10 2.20 2 0.205 0.336 0.164- 28 1.95 16 2.42 6 2.51 3 0.799 0.657 0.327- 4 0.542 0.413 0.871- 6 2.38 5 0.816 0.043 0.267- 6 0.380 0.426 0.057- 4 2.38 2 2.51 21 2.52 7 0.853 0.589 0.904- 23 1.84 30 2.26 13 2.47 8 0.569 0.453 0.474- 20 1.85 9 0.413 0.230 0.373- 10 0.827 0.628 0.595- 1 2.20 17 2.53 11 0.519 0.617 0.469- 12 0.115 0.736 0.942- 30 2.22 27 2.41 13 0.574 0.540 0.975- 23 2.17 7 2.47 14 0.177 0.110 0.895- 19 0.91 15 0.706 0.295 0.006- 16 2.07 16 0.919 0.348 0.073- 15 2.07 2 2.42 17 0.152 0.606 0.584- 10 2.53 18 0.021 0.465 0.858- 23 1.87 19 0.076 0.132 0.912- 14 0.91 20 0.628 0.437 0.311- 8 1.85 21 0.149 0.484 0.184- 6 2.52 22 0.558 0.889 0.707- 32 0.16 23 0.835 0.500 0.950- 7 1.84 18 1.87 13 2.17 24 0.013 0.808 0.662- 25 0.624 0.881 0.318- 26 0.127 0.108 0.622- 27 0.316 0.740 0.772- 12 2.41 28 0.238 0.238 0.142- 34 0.90 2 1.95 29 0.815 0.271 0.541- 30 0.960 0.661 0.049- 33 0.34 12 2.22 7 2.26 31 0.967 0.002 0.002- 32 0.561 0.895 0.697- 22 0.16 33 0.963 0.662 0.080- 30 0.34 34 0.210 0.207 0.085- 28 0.90 35 0.913 0.707 0.200- 36 0.931 0.973 0.828- ----------------------------------------------------------------------------- | | | 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) 0.723666140 0.727094930 0.657517260 0.205199480 0.335516050 0.164390110 0.798702960 0.656818420 0.326593860 0.542133130 0.413026210 0.871053630 0.816109690 0.043227060 0.267481580 0.380410280 0.425817830 0.057325090 0.852695700 0.589278660 0.904415570 0.569274470 0.453068930 0.473877060 0.413238160 0.229883460 0.372941780 0.826636060 0.628362490 0.594551730 0.518590620 0.616616080 0.468790400 0.115095830 0.735831290 0.941921920 0.573713150 0.539862230 0.974538410 0.177008410 0.109665390 0.895385890 0.706257990 0.294755480 0.006339910 0.919247210 0.347794050 0.072548130 0.151593360 0.606125610 0.583930190 0.020986180 0.464765000 0.858099580 0.075955080 0.131920040 0.912096200 0.627907810 0.437188080 0.310519230 0.148832450 0.484463160 0.184124480 0.557522580 0.889146270 0.707419400 0.834684220 0.499591240 0.950142370 0.012673580 0.808273950 0.661635850 0.623534270 0.880824520 0.317960740 0.126938950 0.108064430 0.621828070 0.316088370 0.740139000 0.771562160 0.238384160 0.238102090 0.142210750 0.814670090 0.271451620 0.541033910 0.959875640 0.661126450 0.048993440 0.967123830 0.001718140 0.002426120 0.560656220 0.894780040 0.697095620 0.962553380 0.661951240 0.079927220 0.209612430 0.207168780 0.085127010 0.912943910 0.707360780 0.199825490 0.930548890 0.972763190 0.827748210 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) 0.72366614 0.72709493 0.65751726 0.20519948 0.33551605 0.16439011 0.79870296 0.65681842 0.32659386 0.54213313 0.41302621 0.87105363 0.81610969 0.04322706 0.26748158 0.38041028 0.42581783 0.05732509 0.85269570 0.58927866 0.90441557 0.56927447 0.45306893 0.47387706 0.41323816 0.22988346 0.37294178 0.82663606 0.62836249 0.59455173 0.51859062 0.61661608 0.46879040 0.11509583 0.73583129 0.94192192 0.57371315 0.53986223 0.97453841 0.17700841 0.10966539 0.89538589 0.70625799 0.29475548 0.00633991 0.91924721 0.34779405 0.07254813 0.15159336 0.60612561 0.58393019 0.02098618 0.46476500 0.85809958 0.07595508 0.13192004 0.91209620 0.62790781 0.43718808 0.31051923 0.14883245 0.48446316 0.18412448 0.55752258 0.88914627 0.70741940 0.83468422 0.49959124 0.95014237 0.01267358 0.80827395 0.66163585 0.62353427 0.88082452 0.31796074 0.12693895 0.10806443 0.62182807 0.31608837 0.74013900 0.77156216 0.23838416 0.23810209 0.14221075 0.81467009 0.27145162 0.54103391 0.95987564 0.66112645 0.04899344 0.96712383 0.00171814 0.00242612 0.56065622 0.89478004 0.69709562 0.96255338 0.66195124 0.07992722 0.20961243 0.20716878 0.08512701 0.91294391 0.70736078 0.19982549 0.93054889 0.97276319 0.82774821 position of ions in cartesian coordinates (Angst): 5.54552600 14.29694032 7.12568550 1.57246414 6.59728564 1.78153836 6.12054065 12.91508627 3.53938258 4.15442039 8.12137567 9.43983466 6.25393017 0.84997800 2.89876743 2.91512202 8.37289857 0.62124690 6.53429242 11.58704522 9.80138668 4.36240719 8.90873968 5.13552891 3.16668534 4.52022146 4.04166703 6.33459479 12.35555448 6.44331168 3.97401178 12.12458364 5.08040345 0.88199085 14.46872424 10.20785275 4.39642124 10.61536501 10.56132613 1.35643315 2.15636153 9.70352969 5.41212560 5.79580648 0.06870725 7.04428329 6.83870918 0.78622295 1.16167508 11.91830848 6.32820329 0.16081920 9.13872067 9.29944825 0.58205137 2.59395694 9.88462366 4.81172034 8.59647294 3.36517763 1.14051795 9.52604756 1.99540486 4.27235128 17.48337202 7.66648797 6.39626865 9.82351251 10.29693990 0.09711891 15.89317151 7.17031973 4.77820546 17.31974062 3.44582321 0.97274587 2.12488169 6.73891247 2.42221679 14.55342717 8.36161973 1.82676166 4.68182521 1.54117487 6.24289837 5.33758035 5.86332515 7.35562302 12.99979550 0.53095465 7.41116662 0.03378396 0.02629249 4.29636468 17.59414940 7.55460648 7.37614281 13.01601343 0.86619206 1.60628101 4.07358044 0.92254354 6.99598048 13.90890575 2.16556079 7.13088920 19.12753988 8.97052257 -------------------------------------------------------------------------------------------------------- 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 396824. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3294. 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 1364 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) : 0.2624783E+04 (-0.4090196E+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 = 1136.25036428 -Hartree energ DENC = -2747.05852292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -268.85577679 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.00205305 eigenvalues EBANDS = -270.58838784 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2624.78348637 eV energy without entropy = 2624.78143333 energy(sigma->0) = 2624.78280202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 5130 total energy-change (2. order) :-0.8157713E+03 (-0.7700164E+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 = 1136.25036428 -Hartree energ DENC = -2747.05852292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -268.85577679 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.00364820 eigenvalues EBANDS = -1086.36126673 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1809.01220264 eV energy without entropy = 1809.00855443 energy(sigma->0) = 1809.01098657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 5436 total energy-change (2. order) :-0.1905096E+03 (-0.1831426E+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 = 1136.25036428 -Hartree energ DENC = -2747.05852292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -268.85577679 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.02730892 eigenvalues EBANDS = -1276.83987244 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1618.50263981 eV energy without entropy = 1618.52994873 energy(sigma->0) = 1618.51174278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2314572E+02 (-0.2289523E+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 = 1136.25036428 -Hartree energ DENC = -2747.05852292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -268.85577679 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.06249112 eigenvalues EBANDS = -1299.95040944 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1595.35692060 eV energy without entropy = 1595.41941172 energy(sigma->0) = 1595.37775097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 4635 total energy-change (2. order) :-0.7185511E+00 (-0.7175486E+00) number of electron 141.9999959 magnetization 31.6799657 augmentation part -5.4783702 magnetization 24.7461663 Broyden mixing: rms(total) = 0.35166E+03 rms(broyden)= 0.35166E+03 rms(prec ) = 0.35169E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -2747.05852292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -268.85577679 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.06221052 eigenvalues EBANDS = -1300.66924115 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1594.63836949 eV energy without entropy = 1594.70058001 energy(sigma->0) = 1594.65910633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 4275 total energy-change (2. order) : 0.6421160E+02 (-0.1227490E+03) number of electron 141.9999960 magnetization 27.9800007 augmentation part -5.7524847 magnetization 15.8178837 Broyden mixing: rms(total) = 0.16267E+03 rms(broyden)= 0.16267E+03 rms(prec ) = 0.16273E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 1.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3069.57757785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -233.14348321 PAW double counting = 11261189.37541593-11260642.07335530 entropy T*S EENTRO = -0.01028206 eigenvalues EBANDS = -937.42848318 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1658.84996741 eV energy without entropy = 1658.86024946 energy(sigma->0) = 1658.85339476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 5337 total energy-change (2. order) :-0.5979510E+02 (-0.1163709E+03) number of electron 141.9999944 magnetization 23.5643815 augmentation part -5.4511817 magnetization 17.9591958 Broyden mixing: rms(total) = 0.80042E+02 rms(broyden)= 0.80042E+02 rms(prec ) = 0.80472E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 0.6786 1.9608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3064.07963197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -233.64259996 PAW double counting = 23749013.77490846-23748474.60689247 entropy T*S EENTRO = -0.00676492 eigenvalues EBANDS = -994.09188066 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1599.05487155 eV energy without entropy = 1599.06163647 energy(sigma->0) = 1599.05712652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 6390 total energy-change (2. order) : 0.2474431E+01 (-0.2544078E+03) number of electron 141.9999971 magnetization 22.1680843 augmentation part -5.0065618 magnetization 15.7952884 Broyden mixing: rms(total) = 0.41561E+02 rms(broyden)= 0.41560E+02 rms(prec ) = 0.42517E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0262 1.9468 0.7752 0.3567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3024.01088269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -225.33706380 PAW double counting = 35151786.79441314-35151250.72522020 entropy T*S EENTRO = 0.00978927 eigenvalues EBANDS = -1036.90946586 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1601.52930294 eV energy without entropy = 1601.51951367 energy(sigma->0) = 1601.52603985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 5094 total energy-change (2. order) : 0.1668812E+03 (-0.7230933E+02) number of electron 141.9999968 magnetization 21.3849365 augmentation part -5.3291558 magnetization 13.5572788 Broyden mixing: rms(total) = 0.40235E+02 rms(broyden)= 0.40235E+02 rms(prec ) = 0.40351E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9029 1.9256 0.7178 0.7178 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3034.31966117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -231.38053107 PAW double counting = 33963103.51048686-33962566.50500020 entropy T*S EENTRO = 0.00990265 eigenvalues EBANDS = -854.61243399 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1768.41049615 eV energy without entropy = 1768.40059350 energy(sigma->0) = 1768.40719527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 4905 total energy-change (2. order) :-0.3361415E+01 (-0.2418308E+02) number of electron 141.9999965 magnetization 21.1827138 augmentation part -5.6669441 magnetization 12.3344977 Broyden mixing: rms(total) = 0.53431E+02 rms(broyden)= 0.53431E+02 rms(prec ) = 0.53530E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7447 1.9405 0.7203 0.7203 0.2432 0.0994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3059.00913471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -234.54598003 PAW double counting = 34032559.17277261-34032022.31013333 entropy T*S EENTRO = -0.04655839 eigenvalues EBANDS = -829.91961772 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1765.04908150 eV energy without entropy = 1765.09563989 energy(sigma->0) = 1765.06460097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 4860 total energy-change (2. order) : 0.7985546E+00 (-0.5289280E+01) number of electron 141.9999963 magnetization 21.2003180 augmentation part -5.8542165 magnetization 10.5736063 Broyden mixing: rms(total) = 0.47005E+02 rms(broyden)= 0.47005E+02 rms(prec ) = 0.47059E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6221 1.9410 0.7219 0.7219 0.2446 0.0886 0.0142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3068.82366191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.43548568 PAW double counting = 34375028.26661614-34374491.61842972 entropy T*S EENTRO = 0.00469846 eigenvalues EBANDS = -818.25383422 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1765.84763615 eV energy without entropy = 1765.84293769 energy(sigma->0) = 1765.84607000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 5310 total energy-change (2. order) : 0.7411821E+00 (-0.2762885E+00) number of electron 141.9999963 magnetization 21.1505682 augmentation part -5.9010432 magnetization 10.3924153 Broyden mixing: rms(total) = 0.44954E+02 rms(broyden)= 0.44954E+02 rms(prec ) = 0.45003E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5858 1.9419 0.7328 0.7328 0.1558 0.2372 0.1501 0.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3068.51435161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.20312593 PAW double counting = 34375505.25052896-34374968.59543700 entropy T*S EENTRO = -0.01139805 eigenvalues EBANDS = -818.04513126 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1766.58881820 eV energy without entropy = 1766.60021625 energy(sigma->0) = 1766.59261755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 4545 total energy-change (2. order) :-0.5443612E+00 (-0.5437934E-01) number of electron 141.9999963 magnetization 21.1191225 augmentation part -5.8932477 magnetization 9.8467574 Broyden mixing: rms(total) = 0.45159E+02 rms(broyden)= 0.45159E+02 rms(prec ) = 0.45213E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5726 1.9447 0.7359 0.7359 0.3275 0.2213 0.2213 0.2473 0.1466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3070.15467813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.22465984 PAW double counting = 34332625.99054576-34332089.29002635 entropy T*S EENTRO = -0.00679212 eigenvalues EBANDS = -816.97766539 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1766.04445700 eV energy without entropy = 1766.05124912 energy(sigma->0) = 1766.04672104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 4257 total energy-change (2. order) :-0.6707146E+00 (-0.1059662E+01) number of electron 141.9999962 magnetization 21.0764520 augmentation part -5.9345233 magnetization 10.5177000 Broyden mixing: rms(total) = 0.48282E+02 rms(broyden)= 0.48281E+02 rms(prec ) = 0.48316E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5494 1.9436 0.7369 0.7369 0.3081 0.3081 0.2522 0.2522 0.2550 0.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3063.46373717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.64402411 PAW double counting = 34228285.14759249-34227748.33582429 entropy T*S EENTRO = -0.01789086 eigenvalues EBANDS = -823.02010679 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1765.37374236 eV energy without entropy = 1765.39163322 energy(sigma->0) = 1765.37970598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 4554 total energy-change (2. order) :-0.3951376E+01 (-0.9016649E+00) number of electron 141.9999963 magnetization 21.0383950 augmentation part -6.0094594 magnetization 9.3687528 Broyden mixing: rms(total) = 0.45030E+02 rms(broyden)= 0.45030E+02 rms(prec ) = 0.45098E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5099 1.9456 0.7343 0.7343 0.2904 0.2341 0.2341 0.2580 0.2580 0.2565 0.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3065.06667808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.99563445 PAW double counting = 34304469.57044780-34303932.80464276 entropy T*S EENTRO = 0.03052668 eigenvalues EBANDS = -825.01938584 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1761.42236642 eV energy without entropy = 1761.39183974 energy(sigma->0) = 1761.41219086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 4770 total energy-change (2. order) :-0.5383557E+01 (-0.2666849E+00) number of electron 141.9999963 magnetization 20.9184197 augmentation part -6.0312168 magnetization 9.3700663 Broyden mixing: rms(total) = 0.41367E+02 rms(broyden)= 0.41367E+02 rms(prec ) = 0.41454E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5684 1.9507 0.7121 0.7342 0.7342 0.4577 0.4577 0.3026 0.3026 0.2523 0.1601 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3068.70901269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.55678053 PAW double counting = 34333662.40763529-34333125.62790021 entropy T*S EENTRO = 0.01374669 eigenvalues EBANDS = -827.19661192 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1756.03880971 eV energy without entropy = 1756.02506302 energy(sigma->0) = 1756.03422748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4482 total energy-change (2. order) :-0.4037064E+01 (-0.1616098E+00) number of electron 141.9999963 magnetization 20.3334576 augmentation part -6.0327905 magnetization 8.7315689 Broyden mixing: rms(total) = 0.35756E+02 rms(broyden)= 0.35756E+02 rms(prec ) = 0.35853E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5918 1.9872 0.9082 0.5774 0.5774 0.7951 0.6476 0.3183 0.3183 0.2800 0.2800 0.2546 0.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3076.41859723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.52140387 PAW double counting = 34300154.53156292-34299617.67761668 entropy T*S EENTRO = -0.02198514 eigenvalues EBANDS = -824.59794736 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1752.00174571 eV energy without entropy = 1752.02373085 energy(sigma->0) = 1752.00907409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4491 total energy-change (2. order) : 0.1740285E+00 (-0.1754309E+01) number of electron 141.9999962 magnetization 18.4903858 augmentation part -6.0071296 magnetization 5.9384613 Broyden mixing: rms(total) = 0.38745E+02 rms(broyden)= 0.38745E+02 rms(prec ) = 0.38848E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 2.1197 1.3273 0.7289 0.7289 0.9394 0.4119 0.4119 0.5079 0.5079 0.3260 0.3260 0.2320 0.1571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3069.48420135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -238.04825078 PAW double counting = 34468684.39628823-34468147.49576842 entropy T*S EENTRO = -0.01366845 eigenvalues EBANDS = -828.88635813 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1752.17577417 eV energy without entropy = 1752.18944262 energy(sigma->0) = 1752.18033032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4257 total energy-change (2. order) :-0.1474213E+02 (-0.1091126E+02) number of electron 141.9999963 magnetization 18.4702675 augmentation part -5.9403175 magnetization 5.2683187 Broyden mixing: rms(total) = 0.17891E+03 rms(broyden)= 0.17891E+03 rms(prec ) = 0.17893E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6317 2.1361 1.3508 0.7320 0.7320 0.7855 0.7855 0.4852 0.4053 0.4053 0.3098 0.3098 0.2279 0.1572 0.0219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3084.33438913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.77185419 PAW double counting = 34496033.47983115-34495496.83586223 entropy T*S EENTRO = 0.02065653 eigenvalues EBANDS = -839.83247166 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1737.43364354 eV energy without entropy = 1737.41298701 energy(sigma->0) = 1737.42675803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4059 total energy-change (2. order) : 0.2457903E+02 (-0.1222350E+04) number of electron 141.9999964 magnetization 18.3109213 augmentation part -5.9141339 magnetization 8.7556934 Broyden mixing: rms(total) = 0.64545E+02 rms(broyden)= 0.64545E+02 rms(prec ) = 0.64638E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5928 2.1358 1.3706 0.7385 0.7385 0.7688 0.7688 0.4095 0.4095 0.4763 0.3157 0.3157 0.2291 0.1571 0.0497 0.0084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 1136.25036428 -Hartree energ DENC = -3084.67369260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -225.69966319 PAW double counting = 34497283.42883983-34496726.96272743 entropy T*S EENTRO = 0.01700143 eigenvalues EBANDS = -835.80481553 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1762.01267557 eV energy without entropy = 1761.99567414 energy(sigma->0) = 1762.00700843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- ----------------------------------------------------------------------------- | | | 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 = 18 2 18 | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------