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 2024.01.30 22:59:57 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 = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.41 0.77 0.32 0.73 0.75 NPAR = 3 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Sn_d 06Sep2000 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= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE C 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 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 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 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 = 15.12 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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) 2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07 2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06 0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07 0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06 1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06 1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 = 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 = 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 Sn_d 06Sep2000 : energy of atom 1 EATOM=-1893.1092 kinetic energy error for atom= 0.0047 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 2 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (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!!) PAW_PBE O 08Apr2002 : energy of atom 4 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 5 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 0.518 0.521 0.540- 38 1.97 40 2.05 2 2.20 2 0.581 0.613 0.445- 7 1.52 6 1.53 3 1.53 1 2.20 3 0.582 0.706 0.486- 13 1.09 12 1.10 2 1.53 4 1.54 4 0.662 0.708 0.551- 14 1.10 15 1.10 3 1.54 5 1.55 5 0.725 0.633 0.520- 16 1.10 17 1.10 6 1.53 4 1.55 6 0.681 0.594 0.436- 18 1.09 19 1.10 2 1.53 5 1.53 7 0.528 0.605 0.359- 22 1.09 21 1.09 20 1.10 2 1.52 8 0.497 0.532 0.740- 26 1.09 28 1.10 27 1.11 40 1.44 9 0.618 0.440 0.691- 30 1.09 29 1.10 31 1.11 40 1.44 10 0.608 0.326 0.441- 32 1.09 33 1.09 34 1.10 41 1.43 11 0.474 0.282 0.513- 36 1.09 35 1.10 37 1.10 41 1.44 12 0.593 0.753 0.431- 3 1.10 13 0.519 0.725 0.517- 3 1.09 14 0.694 0.774 0.551- 4 1.10 15 0.640 0.696 0.619- 4 1.10 16 0.793 0.657 0.506- 5 1.10 17 0.732 0.582 0.572- 5 1.10 18 0.698 0.524 0.425- 6 1.09 19 0.703 0.630 0.377- 6 1.10 20 0.556 0.652 0.310- 7 1.10 21 0.458 0.623 0.368- 7 1.09 22 0.531 0.539 0.330- 7 1.09 23 0.364 0.565 0.604- 38 0.98 24 0.315 0.425 0.408- 39 1.02 25 0.369 0.437 0.474- 39 1.03 26 0.456 0.590 0.724- 8 1.09 27 0.452 0.476 0.756- 8 1.11 28 0.534 0.549 0.802- 8 1.10 29 0.657 0.456 0.751- 9 1.10 30 0.666 0.428 0.637- 9 1.09 31 0.581 0.377 0.704- 9 1.11 32 0.642 0.380 0.406- 10 1.09 33 0.649 0.302 0.496- 10 1.09 34 0.603 0.271 0.394- 10 1.10 35 0.467 0.225 0.467- 11 1.10 36 0.407 0.303 0.530- 11 1.09 37 0.505 0.256 0.574- 11 1.10 38 0.398 0.574 0.549- 23 0.98 1 1.97 39 0.301 0.449 0.471- 24 1.02 25 1.03 40 0.560 0.514 0.670- 8 1.44 9 1.44 1 2.05 41 0.520 0.353 0.467- 10 1.43 11 1.44 LATTYP: Found a simple cubic cell. ALAT = 15.0000000000 Lattice vectors: A1 = ( 15.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 15.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 15.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic 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 : 3375.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667 position of ions in fractional coordinates (direct lattice) 0.517953160 0.520893630 0.540307750 0.581418870 0.612731330 0.445197240 0.582341540 0.705955820 0.486210760 0.661877490 0.708314010 0.550907640 0.725298480 0.633191210 0.519581450 0.680946330 0.593942410 0.436392520 0.528308240 0.605353920 0.359243970 0.497279310 0.532149550 0.740381220 0.617979200 0.440036500 0.690959030 0.608136500 0.326379280 0.440951740 0.474303490 0.282420960 0.512788570 0.593294850 0.752647660 0.430543440 0.519079510 0.725193270 0.516657620 0.694473360 0.773735380 0.551002360 0.639868700 0.695539650 0.619497410 0.792947260 0.657121260 0.505646760 0.732066060 0.582242340 0.571716320 0.697602900 0.524104540 0.425257050 0.703288350 0.630089020 0.376642680 0.556118850 0.651828090 0.309963390 0.457890660 0.622605510 0.367742980 0.531098380 0.538594210 0.330031240 0.364046200 0.564845770 0.604057530 0.314944240 0.425017800 0.408227540 0.368955390 0.437315600 0.474081270 0.456196100 0.590082920 0.723764000 0.452232240 0.475828250 0.756495020 0.534065900 0.548926880 0.801647770 0.657338200 0.455803130 0.750720920 0.665545510 0.427996460 0.636912360 0.581453330 0.377372100 0.704234250 0.642066640 0.379908500 0.405589750 0.649070480 0.301967940 0.496232770 0.603096250 0.270999280 0.393531360 0.466746790 0.225298030 0.467391390 0.407172350 0.303415430 0.530035400 0.505216550 0.256062690 0.573899150 0.398122840 0.573845900 0.549281080 0.301235980 0.448638270 0.470760150 0.560248260 0.514111600 0.669897270 0.520431640 0.353407040 0.467422280 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 37 37 38 38 39 39 40 40 41 41 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.066666667 0.066666667 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 72 number of dos NEDOS = 301 number of ions NIONS = 41 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 512000 max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973 dimension x,y,z NGX = 80 NGY = 80 NGZ = 80 dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160 support grid NGXF= 160 NGYF= 160 NGZF= 160 ions per type = 1 10 26 2 2 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 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 = 1 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. 24.46 24.46 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; 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 -0.00050 ROPT = -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= -0.514E-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 = 118.71 12.01 1.00 16.00 14.00 Ionic Valenz ZVAL = 14.00 4.00 1.00 6.00 5.00 Atomic Wigner-Seitz radii RWIGS = 1.41 0.77 0.32 0.73 0.75 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 102.0000 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 = 0.35E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 82.32 555.50 Fermi-wavevector in a.u.,A,eV,Ry = 0.509938 0.963642 3.538008 0.260036 Thomas-Fermi vector in A = 1.522693 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 non-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 21 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 : 3375.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.51795316 0.52089363 0.54030775 0.58141887 0.61273133 0.44519724 0.58234154 0.70595582 0.48621076 0.66187749 0.70831401 0.55090764 0.72529848 0.63319121 0.51958145 0.68094633 0.59394241 0.43639252 0.52830824 0.60535392 0.35924397 0.49727931 0.53214955 0.74038122 0.61797920 0.44003650 0.69095903 0.60813650 0.32637928 0.44095174 0.47430349 0.28242096 0.51278857 0.59329485 0.75264766 0.43054344 0.51907951 0.72519327 0.51665762 0.69447336 0.77373538 0.55100236 0.63986870 0.69553965 0.61949741 0.79294726 0.65712126 0.50564676 0.73206606 0.58224234 0.57171632 0.69760290 0.52410454 0.42525705 0.70328835 0.63008902 0.37664268 0.55611885 0.65182809 0.30996339 0.45789066 0.62260551 0.36774298 0.53109838 0.53859421 0.33003124 0.36404620 0.56484577 0.60405753 0.31494424 0.42501780 0.40822754 0.36895539 0.43731560 0.47408127 0.45619610 0.59008292 0.72376400 0.45223224 0.47582825 0.75649502 0.53406590 0.54892688 0.80164777 0.65733820 0.45580313 0.75072092 0.66554551 0.42799646 0.63691236 0.58145333 0.37737210 0.70423425 0.64206664 0.37990850 0.40558975 0.64907048 0.30196794 0.49623277 0.60309625 0.27099928 0.39353136 0.46674679 0.22529803 0.46739139 0.40717235 0.30341543 0.53003540 0.50521655 0.25606269 0.57389915 0.39812284 0.57384590 0.54928108 0.30123598 0.44863827 0.47076015 0.56024826 0.51411160 0.66989727 0.52043164 0.35340704 0.46742228 position of ions in cartesian coordinates (Angst): 7.76929740 7.81340445 8.10461625 8.72128305 9.19096995 6.67795860 8.73512310 10.58933730 7.29316140 9.92816235 10.62471015 8.26361460 10.87947720 9.49786815 7.79372175 10.21419495 8.90913615 6.54588780 7.92462360 9.08030880 5.38865955 7.45918965 7.98224325 11.10571830 9.26968800 6.60054750 10.36438545 9.12204750 4.89568920 6.61427610 7.11455235 4.23631440 7.69182855 8.89942275 11.28971490 6.45815160 7.78619265 10.87789905 7.74986430 10.41710040 11.60603070 8.26503540 9.59803050 10.43309475 9.29246115 11.89420890 9.85681890 7.58470140 10.98099090 8.73363510 8.57574480 10.46404350 7.86156810 6.37885575 10.54932525 9.45133530 5.64964020 8.34178275 9.77742135 4.64945085 6.86835990 9.33908265 5.51614470 7.96647570 8.07891315 4.95046860 5.46069300 8.47268655 9.06086295 4.72416360 6.37526700 6.12341310 5.53433085 6.55973400 7.11121905 6.84294150 8.85124380 10.85646000 6.78348360 7.13742375 11.34742530 8.01098850 8.23390320 12.02471655 9.86007300 6.83704695 11.26081380 9.98318265 6.41994690 9.55368540 8.72179995 5.66058150 10.56351375 9.63099960 5.69862750 6.08384625 9.73605720 4.52951910 7.44349155 9.04644375 4.06498920 5.90297040 7.00120185 3.37947045 7.01087085 6.10758525 4.55123145 7.95053100 7.57824825 3.84094035 8.60848725 5.97184260 8.60768850 8.23921620 4.51853970 6.72957405 7.06140225 8.40372390 7.71167400 10.04845905 7.80647460 5.30110560 7.01133420 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445 maximum and minimum number of plane-waves per node : 61445 61445 maximum number of plane-waves: 61445 maximum index in each direction: IXMAX= 24 IYMAX= 24 IZMAX= 24 IXMIN= -24 IYMIN= -24 IZMIN= -24 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 98 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 240717. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 5245. kBytes fftplans : 48860. kBytes grid : 132280. kBytes one-center: 637. kBytes wavefun : 23695. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 49 NGZ = 49 (NGX =160 NGY =160 NGZ =160) gives a total of 117649 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 102.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2762 Maximum index for augmentation-charges 2200 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.118 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 198 total energy-change (2. order) : 0.6159011E+03 (-0.2982155E+04) number of electron 102.0000000 magnetization augmentation part 102.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11484.06387062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48020509 PAW double counting = 3812.55163371 -3861.68686619 entropy T*S EENTRO = 0.05899342 eigenvalues EBANDS = -890.23119181 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 615.90114351 eV energy without entropy = 615.84215008 energy(sigma->0) = 615.88147903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 234 total energy-change (2. order) :-0.6301108E+03 (-0.6011578E+03) number of electron 102.0000000 magnetization augmentation part 102.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11484.06387062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48020509 PAW double counting = 3812.55163371 -3861.68686619 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1520.29461436 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -14.20967666 eV energy without entropy = -14.22127247 energy(sigma->0) = -14.21354193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) :-0.2124036E+03 (-0.2108944E+03) number of electron 102.0000000 magnetization augmentation part 102.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11484.06387062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48020509 PAW double counting = 3812.55163371 -3861.68686619 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1732.69819185 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -226.61325414 eV energy without entropy = -226.62484995 energy(sigma->0) = -226.61711941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 171 total energy-change (2. order) :-0.1596624E+02 (-0.1590190E+02) number of electron 102.0000000 magnetization augmentation part 102.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11484.06387062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48020509 PAW double counting = 3812.55163371 -3861.68686619 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1748.66443376 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -242.57949605 eV energy without entropy = -242.59109186 energy(sigma->0) = -242.58336132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 225 total energy-change (2. order) :-0.5462345E+00 (-0.5459615E+00) number of electron 101.9999987 magnetization augmentation part 11.4935458 magnetization Broyden mixing: rms(total) = 0.26187E+01 rms(broyden)= 0.26168E+01 rms(prec ) = 0.31074E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11484.06387062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48020509 PAW double counting = 3812.55163371 -3861.68686619 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1749.21066821 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -243.12573050 eV energy without entropy = -243.13732631 energy(sigma->0) = -243.12959577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 225 total energy-change (2. order) : 0.2216423E+02 (-0.5892793E+01) number of electron 101.9999989 magnetization augmentation part 10.7368740 magnetization Broyden mixing: rms(total) = 0.12986E+01 rms(broyden)= 0.12978E+01 rms(prec ) = 0.14572E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1823 1.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11678.91905625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.30093104 PAW double counting = 5371.47421289 -5419.62626290 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1543.99515701 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -220.96149653 eV energy without entropy = -220.97309234 energy(sigma->0) = -220.96536180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) : 0.2761837E+01 (-0.1119425E+01) number of electron 101.9999989 magnetization augmentation part 10.6758396 magnetization Broyden mixing: rms(total) = 0.73928E+00 rms(broyden)= 0.73905E+00 rms(prec ) = 0.81838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 1.0161 1.6841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11766.33639569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.90417163 PAW double counting = 6812.06406157 -6862.70557942 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -1455.92975376 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -218.19965991 eV energy without entropy = -218.21125577 energy(sigma->0) = -218.20352519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) : 0.8318745E+00 (-0.3107590E+00) number of electron 101.9999988 magnetization augmentation part 10.6224541 magnetization Broyden mixing: rms(total) = 0.35413E+00 rms(broyden)= 0.35378E+00 rms(prec ) = 0.41546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 2.2639 1.1844 0.6933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11816.19994607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78700843 PAW double counting = 7817.60821957 -7869.73838089 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1406.62852215 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.36778540 eV energy without entropy = -217.37938121 energy(sigma->0) = -217.37165067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) : 0.3045635E+00 (-0.1058345E+00) number of electron 101.9999989 magnetization augmentation part 10.6364609 magnetization Broyden mixing: rms(total) = 0.94196E-01 rms(broyden)= 0.93799E-01 rms(prec ) = 0.14075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 2.2763 1.3640 1.0519 0.6445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11851.29881910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.45284393 PAW double counting = 8423.98478551 -8477.16043617 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1371.84543183 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.06322193 eV energy without entropy = -217.07481774 energy(sigma->0) = -217.06708720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) : 0.4273341E-01 (-0.1498605E-01) number of electron 101.9999989 magnetization augmentation part 10.6200561 magnetization Broyden mixing: rms(total) = 0.54730E-01 rms(broyden)= 0.54695E-01 rms(prec ) = 0.95309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2848 2.1877 1.6824 0.9442 0.9442 0.6656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11866.32858476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.86573097 PAW double counting = 8489.50212144 -8542.49638648 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1357.36720540 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.02048852 eV energy without entropy = -217.03208433 energy(sigma->0) = -217.02435379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) : 0.1697110E-01 (-0.2781074E-02) number of electron 101.9999989 magnetization augmentation part 10.6231678 magnetization Broyden mixing: rms(total) = 0.31208E-01 rms(broyden)= 0.31188E-01 rms(prec ) = 0.69078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 2.2473 2.2473 0.6771 1.0931 1.0371 1.0371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11874.95343901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.94552687 PAW double counting = 8478.01034752 -8530.94805268 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1348.86173583 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.00351742 eV energy without entropy = -217.01511323 energy(sigma->0) = -217.00738269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) : 0.1504993E-01 (-0.2368986E-02) number of electron 101.9999989 magnetization augmentation part 10.6268174 magnetization Broyden mixing: rms(total) = 0.19164E-01 rms(broyden)= 0.19156E-01 rms(prec ) = 0.40817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 2.6608 2.6608 1.2639 0.6724 0.9859 0.9738 0.9738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11893.47101612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.20574578 PAW double counting = 8450.91248543 -8503.70215372 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1330.73736458 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.98846749 eV energy without entropy = -217.00006330 energy(sigma->0) = -216.99233276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 171 total energy-change (2. order) : 0.1204662E-02 (-0.1008008E-02) number of electron 101.9999989 magnetization augmentation part 10.6233442 magnetization Broyden mixing: rms(total) = 0.13623E-01 rms(broyden)= 0.13617E-01 rms(prec ) = 0.26191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5210 3.1144 2.5482 1.4966 1.4966 0.6766 0.8789 0.9784 0.9784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11904.01216227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.34703370 PAW double counting = 8431.71665751 -8484.39987172 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1320.44275575 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.98726283 eV energy without entropy = -216.99885864 energy(sigma->0) = -216.99112810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 153 total energy-change (2. order) :-0.9630753E-02 (-0.5856779E-03) number of electron 101.9999989 magnetization augmentation part 10.6228465 magnetization Broyden mixing: rms(total) = 0.90707E-02 rms(broyden)= 0.90609E-02 rms(prec ) = 0.15468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6430 4.2338 2.4554 2.1661 0.6774 1.2415 1.0218 1.0218 1.0280 0.9412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11911.41526744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.41518688 PAW double counting = 8429.02947773 -8481.68604049 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1313.14408597 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.99689358 eV energy without entropy = -217.00848939 energy(sigma->0) = -217.00075885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) :-0.6938145E-02 (-0.1726241E-03) number of electron 101.9999989 magnetization augmentation part 10.6234891 magnetization Broyden mixing: rms(total) = 0.46044E-02 rms(broyden)= 0.46016E-02 rms(prec ) = 0.87037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7558 5.3787 2.5433 2.2689 1.5297 0.6772 1.0614 1.0614 1.0594 1.0594 0.9187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11914.73304302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.42562595 PAW double counting = 8424.89704759 -8477.53789861 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1309.85939935 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.00383172 eV energy without entropy = -217.01542754 energy(sigma->0) = -217.00769699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 162 total energy-change (2. order) :-0.8209243E-02 (-0.8033968E-04) number of electron 101.9999989 magnetization augmentation part 10.6236260 magnetization Broyden mixing: rms(total) = 0.25379E-02 rms(broyden)= 0.25360E-02 rms(prec ) = 0.50154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8180 6.1366 2.8279 2.2196 1.9621 0.6770 1.0669 1.0669 1.1297 0.9130 0.9989 0.9989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11915.97561111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.40843931 PAW double counting = 8426.07206625 -8478.71093982 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1308.60983131 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.01204097 eV energy without entropy = -217.02363678 energy(sigma->0) = -217.01590624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 171 total energy-change (2. order) :-0.4749643E-02 (-0.3586333E-04) number of electron 101.9999989 magnetization augmentation part 10.6235059 magnetization Broyden mixing: rms(total) = 0.15798E-02 rms(broyden)= 0.15793E-02 rms(prec ) = 0.31136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9025 6.8653 3.3147 2.3017 1.9809 1.4314 0.6770 1.0851 1.0851 1.1760 0.8956 1.0085 1.0085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11916.39942211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.39893230 PAW double counting = 8428.08184143 -8480.72850847 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1308.17346946 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.01679061 eV energy without entropy = -217.02838642 energy(sigma->0) = -217.02065588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 153 total energy-change (2. order) :-0.3233168E-02 (-0.2991614E-04) number of electron 101.9999989 magnetization augmentation part 10.6234688 magnetization Broyden mixing: rms(total) = 0.85479E-03 rms(broyden)= 0.85460E-03 rms(prec ) = 0.16306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9705 7.4186 3.7909 2.3709 2.3709 1.6554 0.6770 1.0827 1.0827 1.2405 1.0209 1.0209 0.9068 0.9782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11916.55547522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.39211323 PAW double counting = 8429.40706465 -8482.06093867 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1308.00662348 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.02002378 eV energy without entropy = -217.03161959 energy(sigma->0) = -217.02388905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 162 total energy-change (2. order) :-0.1187538E-02 (-0.9402234E-05) number of electron 101.9999989 magnetization augmentation part 10.6234705 magnetization Broyden mixing: rms(total) = 0.52892E-03 rms(broyden)= 0.52878E-03 rms(prec ) = 0.97797E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0559 7.7884 4.5997 2.5317 2.5317 1.6057 1.4738 1.4738 0.6770 1.0860 1.0860 1.0246 1.0246 0.9208 0.9594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11916.59281508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38997085 PAW double counting = 8429.09945272 -8481.75205085 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1307.96960467 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.02121132 eV energy without entropy = -217.03280713 energy(sigma->0) = -217.02507659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 135 total energy-change (2. order) :-0.5948168E-03 (-0.3412213E-05) number of electron 101.9999989 magnetization augmentation part 10.6233794 magnetization Broyden mixing: rms(total) = 0.27956E-03 rms(broyden)= 0.27940E-03 rms(prec ) = 0.52002E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0547 7.9595 4.9875 2.6760 2.5877 1.7636 1.7636 0.6770 1.0867 1.0867 1.0217 1.0217 1.1513 1.1513 0.9228 0.9630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11916.62356422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38983492 PAW double counting = 8428.54035312 -8481.19115163 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1307.94111403 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.02180613 eV energy without entropy = -217.03340194 energy(sigma->0) = -217.02567140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 126 total energy-change (2. order) :-0.1644620E-03 (-0.6289103E-06) number of electron 101.9999989 magnetization augmentation part 10.6233699 magnetization Broyden mixing: rms(total) = 0.18583E-03 rms(broyden)= 0.18572E-03 rms(prec ) = 0.34524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0863 8.0317 5.5441 2.9259 2.5720 2.1461 1.5518 1.4283 1.4283 0.6770 1.0874 1.0874 1.0070 1.0070 0.9193 0.9193 1.0484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11916.64136617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38996148 PAW double counting = 8428.46611581 -8481.11678193 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1307.92373549 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.02197059 eV energy without entropy = -217.03356641 energy(sigma->0) = -217.02583586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 99 total energy-change (2. order) :-0.1009271E-03 (-0.3985789E-06) number of electron 101.9999989 magnetization augmentation part 10.6233865 magnetization Broyden mixing: rms(total) = 0.10942E-03 rms(broyden)= 0.10936E-03 rms(prec ) = 0.20497E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1080 8.1744 5.8348 3.3451 2.5268 2.3252 1.6932 1.5070 0.6770 1.1038 1.1038 1.2273 1.2273 1.2077 1.0168 1.0168 0.9250 0.9250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11916.65182989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38985051 PAW double counting = 8428.46616105 -8481.11700103 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1307.91308788 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.02207152 eV energy without entropy = -217.03366733 energy(sigma->0) = -217.02593679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 117 total energy-change (2. order) :-0.4441971E-04 (-0.2396480E-06) number of electron 101.9999989 magnetization augmentation part 10.6233798 magnetization Broyden mixing: rms(total) = 0.79444E-04 rms(broyden)= 0.79376E-04 rms(prec ) = 0.13128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1005 8.1884 6.1778 3.6682 2.5770 2.4054 1.9406 1.3020 1.3020 1.3101 1.3101 1.0870 1.0870 0.6770 1.0000 1.0000 0.9321 0.9321 0.9130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11916.67161709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38992647 PAW double counting = 8428.48385926 -8481.13483692 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1307.89328338 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.02211594 eV energy without entropy = -217.03371175 energy(sigma->0) = -217.02598121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 135 total energy-change (2. order) :-0.1047161E-04 (-0.7023405E-07) number of electron 101.9999989 magnetization augmentation part 10.6233795 magnetization Broyden mixing: rms(total) = 0.47907E-04 rms(broyden)= 0.47880E-04 rms(prec ) = 0.88722E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1368 8.2623 6.4963 4.1074 2.7557 2.4155 1.9913 1.4843 1.4843 1.5682 0.6770 1.0964 1.0964 1.1477 1.1477 1.0171 1.0171 0.9577 0.9577 0.9190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11916.67418000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38982898 PAW double counting = 8428.49138377 -8481.14241898 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1307.89057588 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.02212641 eV energy without entropy = -217.03372222 energy(sigma->0) = -217.02599168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 117 total energy-change (2. order) :-0.1008678E-04 (-0.5563193E-07) number of electron 101.9999989 magnetization augmentation part 10.6233808 magnetization Broyden mixing: rms(total) = 0.33828E-04 rms(broyden)= 0.33779E-04 rms(prec ) = 0.57420E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1441 8.3655 6.7464 4.5156 2.8887 2.4217 2.1647 1.9229 1.3738 1.3738 0.6770 1.1097 1.1097 1.0565 1.0565 1.0846 1.0846 0.9177 0.9177 1.0474 1.0474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11916.68223460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38981549 PAW double counting = 8428.48849518 -8481.13960050 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1307.88244779 atomic energy EATOM = 5082.29755168 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.02213650 eV energy without entropy = -217.03373231 energy(sigma->0) = -217.02600177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 135 total energy-change (2. order) :-0.3962642E-05 (-0.1900964E-07) number of electron 101.9999989 magnetization augmentation part 10.6233808 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 13.24078114 Ewald energy TEWEN = 7599.25390708 -Hartree energ DENC = -11916.68450085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38981629 PAW 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-------------------------------------------------------------------------------------- Alpha Z 13.24078 13.24078 13.24078 Ewald 2568.25415 2923.20953 2107.78352 504.05750 -90.36643 -31.94680 Hartree 3912.57289 4481.99753 3522.11559 549.18542 -80.12280 36.85531 E(xc) -403.85126 -404.83215 -404.18378 -0.42667 -0.03803 -0.44804 Local -7587.29998 -8549.08295 -6740.80219 -1065.20161 171.21803 -29.86157 n-local -118.72782 -125.10533 -118.39048 -2.86863 -1.55174 -1.73980 augment 194.83845 197.83728 194.39597 0.41775 0.54001 1.54435 Kinetic 1420.04833 1457.61078 1425.02339 15.71848 -1.22741 28.06642 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.9244606 -5.1245249 -0.8171948 0.8822301 -1.5483777 2.4698709 in kB -0.4388592 -2.4327104 -0.3879381 0.4188116 -0.7350447 1.1724952 external PRESSURE = -1.0865026 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.111E+02 0.647E+02 -.599E+02 0.137E+02 -.667E+02 0.647E+02 -.221E+01 0.196E+01 -.451E+01 0.981E-05 0.139E-04 0.133E-04 0.418E+03 -.227E+03 -.289E+02 -.421E+03 0.243E+03 -.411E+01 0.314E+01 -.153E+02 0.333E+02 0.367E-04 0.446E-05 -.473E-04 0.346E+03 0.592E+02 0.493E+02 -.382E+03 -.421E+02 -.223E+02 0.384E+02 -.189E+02 -.296E+02 0.814E-04 0.376E-04 -.370E-04 -.910E+02 -.394E+02 -.240E+03 0.992E+02 0.549E+02 0.232E+03 -.813E+01 -.154E+02 0.850E+01 0.773E-05 -.362E-04 0.843E-04 0.508E+02 0.110E+03 0.125E+03 -.646E+02 -.913E+02 -.139E+03 0.130E+02 -.167E+02 0.137E+02 0.127E-03 0.142E-03 -.239E-04 ----------------------------------------------------------------------------------------------- -.334E+02 0.528E+02 -.196E+02 -.568E-13 -.227E-12 0.199E-12 0.334E+02 -.528E+02 0.196E+02 -.749E-04 0.264E-03 -.579E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.76930 7.81340 8.10462 0.453487 -1.723975 -0.425503 8.72128 9.19097 6.67796 0.070382 -0.022111 -0.080322 8.73512 10.58934 7.29316 -0.068220 0.102304 0.115753 9.92816 10.62471 8.26361 -0.019150 0.060914 0.073610 10.87948 9.49787 7.79372 0.027857 -0.013215 0.039308 10.21419 8.90914 6.54589 0.113709 -0.096779 -0.114001 7.92462 9.08031 5.38866 -0.006596 -0.005159 -0.044304 7.45919 7.98224 11.10572 -0.117010 0.064981 0.111149 9.26969 6.60055 10.36439 0.168624 -0.111750 0.098236 9.12205 4.89569 6.61428 -0.131794 0.260691 0.115844 7.11455 4.23631 7.69183 -0.091092 0.363111 0.147445 8.89942 11.28971 6.45815 0.046765 0.136186 -0.131564 7.78619 10.87790 7.74986 -0.232499 0.100418 0.131296 10.41710 11.60603 8.26504 0.015461 0.089463 -0.009562 9.59803 10.43309 9.29246 -0.041937 0.001269 0.086473 11.89421 9.85682 7.58470 0.066216 0.040227 -0.044173 10.98099 8.73364 8.57574 -0.011684 -0.075029 0.081998 10.46404 7.86157 6.37886 0.074364 -0.328280 -0.070450 10.54933 9.45134 5.64964 0.127470 0.134406 -0.207884 8.34178 9.77742 4.64945 0.108254 0.164957 -0.162279 6.86836 9.33908 5.51614 -0.158780 0.055873 0.109568 7.96648 8.07891 4.95047 0.047876 -0.220340 -0.054570 5.46069 8.47269 9.06086 0.143359 -0.169921 -0.260006 4.72416 6.37527 6.12341 -2.107691 0.480137 0.576936 5.53433 6.55973 7.11122 -1.359211 0.784157 1.623418 6.84294 8.85124 10.85646 -0.138975 0.170963 -0.027637 6.78348 7.13742 11.34743 -0.009103 -0.092417 0.023224 8.01099 8.23390 12.02472 0.053560 0.012241 0.191413 9.86007 6.83705 11.26081 0.123586 0.001712 0.240143 9.98318 6.41995 9.55369 0.100780 -0.107123 -0.168715 8.72180 5.66058 10.56351 0.003698 -0.123555 0.008827 9.63100 5.69863 6.08385 0.312415 0.299934 -0.070005 9.73606 4.52952 7.44349 0.532614 -0.104893 0.347680 9.04644 4.06499 5.90297 -0.098514 -0.426966 -0.297941 7.00120 3.37947 7.01087 0.057788 -0.255118 -0.270763 6.10759 4.55123 7.95053 -0.479531 0.109911 0.173241 7.57825 3.84094 8.60849 0.348265 -0.093459 0.309152 5.97184 8.60769 8.23922 -0.290710 0.720451 0.321138 4.51854 6.72957 7.06140 3.078254 -1.827288 -2.604876 8.40372 7.71167 10.04846 0.101434 0.097951 0.083546 7.80647 5.30111 7.01133 -0.813720 1.545122 0.035157 ----------------------------------------------------------------------------------- total drift: -0.002501 -0.020812 -0.000542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -217.0221404623 eV energy without entropy= -217.0337362730 energy(sigma->0) = -217.02600573 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.3 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.985 0.939 10.024 11.948 2 0.672 1.409 0.031 2.111 3 0.674 1.489 0.031 2.195 4 0.669 1.486 0.029 2.184 5 0.669 1.487 0.029 2.186 6 0.675 1.494 0.031 2.200 7 0.674 1.510 0.027 2.211 8 0.671 1.488 0.036 2.195 9 0.672 1.489 0.037 2.197 10 0.676 1.498 0.038 2.212 11 0.674 1.493 0.037 2.205 12 0.166 0.002 0.000 0.168 13 0.167 0.002 0.000 0.169 14 0.167 0.002 0.000 0.169 15 0.167 0.002 0.000 0.169 16 0.167 0.002 0.000 0.169 17 0.167 0.002 0.000 0.169 18 0.168 0.002 0.000 0.171 19 0.167 0.002 0.000 0.169 20 0.165 0.002 0.000 0.167 21 0.165 0.002 0.000 0.167 22 0.166 0.002 0.000 0.168 23 0.154 0.006 0.000 0.160 24 0.146 0.005 0.000 0.151 25 0.144 0.005 0.000 0.148 26 0.167 0.002 0.000 0.170 27 0.165 0.002 0.000 0.168 28 0.166 0.002 0.000 0.168 29 0.167 0.002 0.000 0.169 30 0.167 0.002 0.000 0.170 31 0.166 0.002 0.000 0.168 32 0.169 0.002 0.000 0.172 33 0.169 0.002 0.000 0.171 34 0.167 0.002 0.000 0.169 35 0.166 0.002 0.000 0.168 36 0.169 0.002 0.000 0.172 37 0.167 0.002 0.000 0.170 38 1.257 2.878 0.009 4.145 39 1.276 2.839 0.015 4.130 40 0.969 2.147 0.022 3.138 41 0.987 2.061 0.022 3.070 -------------------------------------------------- tot 16.48 25.77 10.42 52.67 total amount of memory used by VASP MPI-rank0 240717. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 5245. kBytes fftplans : 48860. kBytes grid : 132280. kBytes one-center: 637. kBytes wavefun : 23695. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 80.861 User time (sec): 71.228 System time (sec): 9.633 Elapsed time (sec): 81.177 Maximum memory used (kb): 815100. Average memory used (kb): N/A Minor page faults: 266250 Major page faults: 0 Voluntary context switches: 5227