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 2024.01.31 21:03:09 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 0.75 0.77 0.32 0.73 NPAR = 3 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 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 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 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 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 1.65 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 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 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 N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 3 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 0.540 0.529 0.517- 4 2.06 3 2.06 7 2.20 2 0.562 0.692 0.416- 21 1.24 5 1.36 6 1.41 3 0.407 0.495 0.526- 10 1.45 11 1.45 1 2.06 4 0.591 0.416 0.458- 12 1.44 13 1.45 1 2.06 5 0.631 0.746 0.436- 15 1.05 14 1.07 16 1.08 2 1.36 6 0.557 0.680 0.323- 18 1.05 19 1.06 17 1.09 2 1.41 7 0.606 0.565 0.644- 28 1.10 8 1.52 9 1.52 1 2.20 8 0.703 0.592 0.634- 23 1.09 22 1.10 24 1.10 7 1.52 9 0.593 0.491 0.712- 27 1.10 26 1.10 25 1.10 7 1.52 10 0.384 0.406 0.555- 29 1.10 31 1.11 30 1.11 3 1.45 11 0.345 0.562 0.558- 33 1.10 32 1.11 34 1.11 3 1.45 12 0.684 0.393 0.465- 35 1.10 36 1.10 37 1.11 4 1.44 13 0.550 0.383 0.377- 39 1.10 40 1.11 38 1.11 4 1.45 14 0.633 0.755 0.507- 5 1.07 15 0.693 0.721 0.414- 5 1.05 16 0.625 0.809 0.402- 5 1.08 17 0.550 0.741 0.285- 6 1.09 18 0.502 0.639 0.308- 6 1.05 19 0.615 0.649 0.295- 6 1.06 20 0.386 0.698 0.391- 41 0.91 21 0.485 0.723 0.423- 41 0.96 2 1.24 22 0.746 0.537 0.613- 8 1.10 23 0.712 0.647 0.586- 8 1.09 24 0.729 0.616 0.699- 8 1.10 25 0.619 0.512 0.777- 9 1.10 26 0.628 0.430 0.693- 9 1.10 27 0.522 0.474 0.722- 9 1.10 28 0.566 0.623 0.664- 7 1.10 29 0.434 0.357 0.533- 10 1.10 30 0.378 0.400 0.629- 10 1.11 31 0.319 0.386 0.527- 10 1.11 32 0.277 0.547 0.532- 11 1.11 33 0.363 0.629 0.535- 11 1.10 34 0.339 0.563 0.632- 11 1.11 35 0.712 0.416 0.528- 12 1.10 36 0.691 0.320 0.463- 12 1.10 37 0.725 0.420 0.410- 12 1.11 38 0.583 0.408 0.315- 13 1.11 39 0.479 0.401 0.374- 13 1.10 40 0.554 0.309 0.375- 13 1.11 41 0.422 0.720 0.434- 20 0.91 21 0.96 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) 0.540469450 0.529153980 0.517375400 0.561713480 0.691724770 0.415833300 0.407497790 0.495201040 0.525862870 0.590558660 0.416219030 0.458070150 0.631231050 0.746347280 0.435960510 0.557355800 0.679665920 0.322503590 0.605734680 0.565014240 0.643918350 0.702935560 0.592467690 0.634108680 0.592727990 0.490826410 0.712025710 0.384152370 0.405945300 0.555267000 0.344751720 0.561528070 0.558155110 0.683667390 0.392769210 0.464914240 0.549910420 0.382928240 0.376784720 0.632595960 0.755344360 0.506569500 0.692671290 0.721012850 0.413725400 0.624525840 0.808980370 0.401638930 0.550096010 0.741490590 0.285401500 0.502275030 0.639173550 0.308315710 0.614650190 0.649070870 0.295437160 0.385649510 0.698206980 0.390854220 0.485356700 0.722666950 0.422835700 0.745530150 0.536667700 0.613086770 0.712229440 0.646559350 0.586094160 0.728576920 0.615871380 0.698794240 0.619216100 0.511579140 0.777309440 0.628232230 0.429694390 0.692623150 0.522303260 0.473682650 0.721672000 0.566231970 0.623417960 0.664442220 0.433983190 0.357375950 0.532664230 0.378255110 0.399942790 0.628860870 0.318731860 0.386417790 0.527227050 0.277170060 0.546821630 0.532365500 0.363006340 0.628537220 0.535047910 0.339302110 0.562970450 0.631963560 0.711928400 0.415932370 0.528336310 0.691285600 0.319538090 0.462744120 0.725052440 0.419950900 0.410330920 0.582503590 0.407909510 0.315407270 0.479252880 0.401402610 0.373934410 0.553762940 0.309337850 0.374556270 0.422191290 0.720222190 0.433957940 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 3 9 27 1 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 14.00 12.01 1.00 16.00 Ionic Valenz ZVAL = 14.00 5.00 4.00 1.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.41 0.75 0.77 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 98.0000 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 = 0.503183 0.950877 3.444896 0.253193 Thomas-Fermi vector in A = 1.512574 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 23 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) 0.54046945 0.52915398 0.51737540 0.56171348 0.69172477 0.41583330 0.40749779 0.49520104 0.52586287 0.59055866 0.41621903 0.45807015 0.63123105 0.74634728 0.43596051 0.55735580 0.67966592 0.32250359 0.60573468 0.56501424 0.64391835 0.70293556 0.59246769 0.63410868 0.59272799 0.49082641 0.71202571 0.38415237 0.40594530 0.55526700 0.34475172 0.56152807 0.55815511 0.68366739 0.39276921 0.46491424 0.54991042 0.38292824 0.37678472 0.63259596 0.75534436 0.50656950 0.69267129 0.72101285 0.41372540 0.62452584 0.80898037 0.40163893 0.55009601 0.74149059 0.28540150 0.50227503 0.63917355 0.30831571 0.61465019 0.64907087 0.29543716 0.38564951 0.69820698 0.39085422 0.48535670 0.72266695 0.42283570 0.74553015 0.53666770 0.61308677 0.71222944 0.64655935 0.58609416 0.72857692 0.61587138 0.69879424 0.61921610 0.51157914 0.77730944 0.62823223 0.42969439 0.69262315 0.52230326 0.47368265 0.72167200 0.56623197 0.62341796 0.66444222 0.43398319 0.35737595 0.53266423 0.37825511 0.39994279 0.62886087 0.31873186 0.38641779 0.52722705 0.27717006 0.54682163 0.53236550 0.36300634 0.62853722 0.53504791 0.33930211 0.56297045 0.63196356 0.71192840 0.41593237 0.52833631 0.69128560 0.31953809 0.46274412 0.72505244 0.41995090 0.41033092 0.58250359 0.40790951 0.31540727 0.47925288 0.40140261 0.37393441 0.55376294 0.30933785 0.37455627 0.42219129 0.72022219 0.43395794 position of ions in cartesian coordinates (Angst): 8.10704175 7.93730970 7.76063100 8.42570220 10.37587155 6.23749950 6.11246685 7.42801560 7.88794305 8.85837990 6.24328545 6.87105225 9.46846575 11.19520920 6.53940765 8.36033700 10.19498880 4.83755385 9.08602020 8.47521360 9.65877525 10.54403340 8.88701535 9.51163020 8.89091985 7.36239615 10.68038565 5.76228555 6.08917950 8.32900500 5.17127580 8.42292105 8.37232665 10.25501085 5.89153815 6.97371360 8.24865630 5.74392360 5.65177080 9.48893940 11.33016540 7.59854250 10.39006935 10.81519275 6.20588100 9.36788760 12.13470555 6.02458395 8.25144015 11.12235885 4.28102250 7.53412545 9.58760325 4.62473565 9.21975285 9.73606305 4.43155740 5.78474265 10.47310470 5.86281330 7.28035050 10.84000425 6.34253550 11.18295225 8.05001550 9.19630155 10.68344160 9.69839025 8.79141240 10.92865380 9.23807070 10.48191360 9.28824150 7.67368710 11.65964160 9.42348345 6.44541585 10.38934725 7.83454890 7.10523975 10.82508000 8.49347955 9.35126940 9.96663330 6.50974785 5.36063925 7.98996345 5.67382665 5.99914185 9.43291305 4.78097790 5.79626685 7.90840575 4.15755090 8.20232445 7.98548250 5.44509510 9.42805830 8.02571865 5.08953165 8.44455675 9.47945340 10.67892600 6.23898555 7.92504465 10.36928400 4.79307135 6.94116180 10.87578660 6.29926350 6.15496380 8.73755385 6.11864265 4.73110905 7.18879320 6.02103915 5.60901615 8.30644410 4.64006775 5.61834405 6.33286935 10.80333285 6.50936910 -------------------------------------------------------------------------------------------------------- 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 240758. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 5287. kBytes fftplans : 48860. kBytes grid : 132280. kBytes one-center: 637. kBytes wavefun : 23694. 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 98.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2763 Maximum index for augmentation-charges 2180 (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) : 0.5660870E+03 (-0.2868500E+04) number of electron 98.0000000 magnetization augmentation part 98.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -10646.17536720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 326.87557862 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = 0.00155209 eigenvalues EBANDS = -893.11116609 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 566.08703385 eV energy without entropy = 566.08548176 energy(sigma->0) = 566.08651649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 225 total energy-change (2. order) :-0.5874012E+03 (-0.5623426E+03) number of electron 98.0000000 magnetization augmentation part 98.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -10646.17536720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 326.87557862 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = 0.04093817 eigenvalues EBANDS = -1480.55174328 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -21.31415726 eV energy without entropy = -21.35509543 energy(sigma->0) = -21.32780331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) :-0.2012938E+03 (-0.1999003E+03) number of electron 98.0000000 magnetization augmentation part 98.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -10646.17536720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 326.87557862 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = 0.02525924 eigenvalues EBANDS = -1681.82981553 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -222.60790844 eV energy without entropy = -222.63316768 energy(sigma->0) = -222.61632819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) :-0.1626185E+02 (-0.1619855E+02) number of electron 98.0000000 magnetization augmentation part 98.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -10646.17536720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 326.87557862 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = 0.02168431 eigenvalues EBANDS = -1698.08809026 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.86975809 eV energy without entropy = -238.89144241 energy(sigma->0) = -238.87698620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 207 total energy-change (2. order) :-0.6222238E+00 (-0.6218339E+00) number of electron 98.0000080 magnetization augmentation part 11.0799880 magnetization Broyden mixing: rms(total) = 0.26876E+01 rms(broyden)= 0.26856E+01 rms(prec ) = 0.31867E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -10646.17536720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 326.87557862 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = 0.02218234 eigenvalues EBANDS = -1698.71081204 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -239.49198185 eV energy without entropy = -239.51416418 energy(sigma->0) = -239.49937596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 198 total energy-change (2. order) : 0.2399824E+02 (-0.5549557E+01) number of electron 98.0000072 magnetization augmentation part 10.4476452 magnetization Broyden mixing: rms(total) = 0.12995E+01 rms(broyden)= 0.12988E+01 rms(prec ) = 0.14549E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 1.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -10840.69985303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72387604 PAW double counting = 5111.49083020 -5158.28392653 entropy T*S EENTRO = 0.01159774 eigenvalues EBANDS = -1492.19972539 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -215.49374667 eV energy without entropy = -215.50534441 energy(sigma->0) = -215.49761259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) : 0.2967665E+01 (-0.1056433E+01) number of electron 98.0000071 magnetization augmentation part 10.2811660 magnetization Broyden mixing: rms(total) = 0.71464E+00 rms(broyden)= 0.71445E+00 rms(prec ) = 0.78080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6021 1.2542 1.9499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -10939.91642313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29691766 PAW double counting = 6720.81806944 -6770.25966719 entropy T*S EENTRO = 0.01160982 eigenvalues EBANDS = -1392.94004249 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.52608159 eV energy without entropy = -212.53769140 energy(sigma->0) = -212.52995152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) : 0.9000667E+00 (-0.1429054E+00) number of electron 98.0000072 magnetization augmentation part 10.2853929 magnetization Broyden mixing: rms(total) = 0.16808E+00 rms(broyden)= 0.16800E+00 rms(prec ) = 0.22242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5099 2.2840 1.1228 1.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -10994.74801162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.40015770 PAW double counting = 7985.91961676 -8037.82269789 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -1337.85013002 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.62601492 eV energy without entropy = -211.63761077 energy(sigma->0) = -211.62988020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) : 0.1508580E+00 (-0.2718137E-01) number of electron 98.0000071 magnetization augmentation part 10.2633676 magnetization Broyden mixing: rms(total) = 0.65755E-01 rms(broyden)= 0.65697E-01 rms(prec ) = 0.11535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 2.2288 1.5077 1.0039 1.0039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11022.67776182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.60727708 PAW double counting = 8295.48718656 -8347.56944188 entropy T*S EENTRO = 0.01159603 eigenvalues EBANDS = -1310.79746715 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.47515688 eV energy without entropy = -211.48675291 energy(sigma->0) = -211.47902222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) : 0.3375587E-01 (-0.5331342E-02) number of electron 98.0000071 magnetization augmentation part 10.2575874 magnetization Broyden mixing: rms(total) = 0.41142E-01 rms(broyden)= 0.41126E-01 rms(prec ) = 0.83467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4152 2.0243 2.0243 1.0814 1.0814 0.8648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11034.41350245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.81102510 PAW double counting = 8293.26386475 -8345.24162044 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -1299.33621820 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.44140101 eV energy without entropy = -211.45299693 energy(sigma->0) = -211.44526632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) : 0.2003192E-01 (-0.1544055E-02) number of electron 98.0000071 magnetization augmentation part 10.2647054 magnetization Broyden mixing: rms(total) = 0.23945E-01 rms(broyden)= 0.23933E-01 rms(prec ) = 0.58556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5531 2.5158 2.5158 1.3385 0.8793 1.0346 1.0346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11046.17309527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.96400650 PAW double counting = 8265.53589801 -8317.41556707 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -1287.80766151 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.42136908 eV energy without entropy = -211.43296504 energy(sigma->0) = -211.42523440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 162 total energy-change (2. order) : 0.1207007E-01 (-0.2682857E-02) number of electron 98.0000071 magnetization augmentation part 10.2605845 magnetization Broyden mixing: rms(total) = 0.15937E-01 rms(broyden)= 0.15920E-01 rms(prec ) = 0.32488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5380 2.8137 2.6206 1.2474 1.2474 1.0224 1.0224 0.7917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11064.81279853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.27119588 PAW double counting = 8227.96796575 -8279.62071940 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -1269.68999288 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.40929901 eV energy without entropy = -211.42089488 energy(sigma->0) = -211.41316430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 198 total energy-change (2. order) :-0.4545944E-02 (-0.7222154E-03) number of electron 98.0000071 magnetization augmentation part 10.2617974 magnetization Broyden mixing: rms(total) = 0.12312E-01 rms(broyden)= 0.12298E-01 rms(prec ) = 0.23190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5891 3.5161 2.4685 1.5966 1.4115 1.0547 0.9669 0.9669 0.7315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11070.49292147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.31490366 PAW double counting = 8221.36979918 -8273.01272011 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -1264.06795646 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.41384496 eV energy without entropy = -211.42544088 energy(sigma->0) = -211.41771027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 162 total energy-change (2. order) :-0.1002220E-01 (-0.3612042E-03) number of electron 98.0000071 magnetization augmentation part 10.2607963 magnetization Broyden mixing: rms(total) = 0.69965E-02 rms(broyden)= 0.69852E-02 rms(prec ) = 0.13461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7823 4.8931 2.6054 2.3605 1.3787 1.0716 1.0716 0.9801 0.9801 0.6994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11075.70405614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.34712294 PAW double counting = 8218.07100191 -8269.66653924 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -1258.94644679 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.42386715 eV energy without entropy = -211.43546303 energy(sigma->0) = -211.42773245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 162 total energy-change (2. order) :-0.1169656E-01 (-0.2131698E-03) number of electron 98.0000071 magnetization augmentation part 10.2618389 magnetization Broyden mixing: rms(total) = 0.43516E-02 rms(broyden)= 0.43473E-02 rms(prec ) = 0.74281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8135 5.5838 2.6864 2.2065 1.6445 1.3244 0.9846 0.9846 1.0190 1.0190 0.6824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11078.51415532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.33332420 PAW double counting = 8220.49682551 -8272.09702596 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -1256.12958234 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.43556371 eV energy without entropy = -211.44715960 energy(sigma->0) = -211.43942901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) :-0.6602457E-02 (-0.8101005E-04) number of electron 98.0000071 magnetization augmentation part 10.2610320 magnetization Broyden mixing: rms(total) = 0.23555E-02 rms(broyden)= 0.23535E-02 rms(prec ) = 0.45372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9213 6.6003 2.9888 2.2353 2.2353 1.2496 1.2496 0.9758 0.9758 0.9713 0.9713 0.6813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11079.20523048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.32520009 PAW double counting = 8220.96072452 -8272.56485763 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -1255.43305287 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.44216617 eV energy without entropy = -211.45376206 energy(sigma->0) = -211.44603147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 171 total energy-change (2. order) :-0.5010607E-02 (-0.5527896E-04) number of electron 98.0000071 magnetization augmentation part 10.2612042 magnetization Broyden mixing: rms(total) = 0.12896E-02 rms(broyden)= 0.12891E-02 rms(prec ) = 0.24781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9774 7.2492 3.5358 2.3229 2.2154 1.5594 1.2832 0.9812 0.9812 1.0309 0.9445 0.9445 0.6806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11079.35562617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.31005228 PAW double counting = 8223.42115288 -8275.03746917 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -1255.26033681 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.44717678 eV energy without entropy = -211.45877267 energy(sigma->0) = -211.45104207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) :-0.1875701E-02 (-0.1932892E-04) number of electron 98.0000071 magnetization augmentation part 10.2612620 magnetization Broyden mixing: rms(total) = 0.85631E-03 rms(broyden)= 0.85600E-03 rms(prec ) = 0.15717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0098 7.5820 3.9882 2.3733 2.3733 1.6938 1.2713 1.2713 0.9735 0.9735 1.0031 1.0031 0.9420 0.6795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11079.41069473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.30785905 PAW double counting = 8223.96663642 -8275.58496985 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -1255.20293357 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.44905248 eV energy without entropy = -211.46064837 energy(sigma->0) = -211.45291777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 153 total energy-change (2. order) :-0.1032053E-02 (-0.6988224E-05) number of electron 98.0000071 magnetization augmentation part 10.2612172 magnetization Broyden mixing: rms(total) = 0.52428E-03 rms(broyden)= 0.52396E-03 rms(prec ) = 0.95183E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0209 7.6387 4.5131 2.5148 2.5148 1.6383 1.6383 1.2286 0.9766 0.9766 1.0041 1.0041 1.0096 0.9556 0.6796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11079.38961252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.30583768 PAW double counting = 8222.98715155 -8274.60234182 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -1255.22616961 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.45008453 eV energy without entropy = -211.46168042 energy(sigma->0) = -211.45394983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 135 total energy-change (2. order) :-0.4047045E-03 (-0.1846081E-05) number of electron 98.0000071 magnetization augmentation part 10.2611307 magnetization Broyden mixing: rms(total) = 0.30951E-03 rms(broyden)= 0.30923E-03 rms(prec ) = 0.58874E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0755 7.8509 5.3112 2.8516 2.5478 1.9782 1.5871 1.1986 1.0998 1.0998 0.9810 0.9810 1.0323 1.0323 0.9014 0.6798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11079.43594063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.30695345 PAW double counting = 8222.84955442 -8274.46327956 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -1255.18282711 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.45048923 eV energy without entropy = -211.46208513 energy(sigma->0) = -211.45435453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 126 total energy-change (2. order) :-0.2241414E-03 (-0.1102978E-05) number of electron 98.0000071 magnetization augmentation part 10.2611116 magnetization Broyden mixing: rms(total) = 0.17887E-03 rms(broyden)= 0.17869E-03 rms(prec ) = 0.34632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0832 8.0751 5.5244 3.0713 2.4281 2.2073 1.7188 1.3180 1.3180 1.0800 1.0800 0.9734 0.9734 0.6799 1.0141 0.9350 0.9350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11079.42556909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.30636798 PAW double counting = 8222.70060060 -8274.31453847 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -1255.19262460 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.45071338 eV energy without entropy = -211.46230927 energy(sigma->0) = -211.45457867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 135 total energy-change (2. order) :-0.9457242E-04 (-0.4095847E-06) number of electron 98.0000071 magnetization augmentation part 10.2611302 magnetization Broyden mixing: rms(total) = 0.11952E-03 rms(broyden)= 0.11946E-03 rms(prec ) = 0.21625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1381 8.2062 6.0251 3.5828 2.5157 2.5157 1.9130 1.6032 1.1068 1.1068 1.1719 1.1719 0.9770 0.9770 0.6798 0.9498 0.9498 0.8944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11079.43696881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.30630019 PAW double counting = 8222.83011165 -8274.44469287 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -1255.18060830 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.45080795 eV energy without entropy = -211.46240384 energy(sigma->0) = -211.45467325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 99 total energy-change (2. order) :-0.4568743E-04 (-0.3871043E-06) number of electron 98.0000071 magnetization augmentation part 10.2611220 magnetization Broyden mixing: rms(total) = 0.62998E-04 rms(broyden)= 0.62888E-04 rms(prec ) = 0.11855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1415 8.2518 6.3996 3.9657 2.6864 2.4068 1.8707 1.8707 1.2328 1.2328 1.1075 1.1075 0.9778 0.9778 0.6799 0.9870 0.9870 0.9029 0.9029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11079.44962693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.30626063 PAW double counting = 8222.83318289 -8274.44800953 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -1255.16771089 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.45085364 eV energy without entropy = -211.46244953 energy(sigma->0) = -211.45471893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 144 total energy-change (2. order) :-0.1256362E-04 (-0.1222535E-06) number of electron 98.0000071 magnetization augmentation part 10.2611246 magnetization Broyden mixing: rms(total) = 0.42835E-04 rms(broyden)= 0.42812E-04 rms(prec ) = 0.82414E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1471 8.3138 6.7070 4.2410 2.7198 2.4306 2.2201 1.7874 1.1330 1.1330 1.3180 1.3180 0.9760 0.9760 1.1537 0.6799 0.9756 0.9756 0.8682 0.8682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11079.45325481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.30622331 PAW double counting = 8222.80464026 -8274.41929067 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -1255.16423449 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.45086620 eV energy without entropy = -211.46246209 energy(sigma->0) = -211.45473150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 117 total energy-change (2. order) :-0.8326000E-05 (-0.5651936E-07) number of electron 98.0000071 magnetization augmentation part 10.2611246 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7034.45348400 -Hartree energ DENC = -11079.45447623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.30613433 PAW double counting = 8222.81098193 -8274.42573934 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -1255.16282542 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.45087453 eV energy without entropy = -211.46247042 energy(sigma->0) = -211.45473982 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4.43865 1.66594 augment 190.02269 192.45986 191.07603 -0.57658 -1.35798 -1.03836 Kinetic 1347.51674 1363.60517 1368.75443 -4.47803 -14.40116 -12.42577 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 18.8818406 -0.6824085 1.9646013 -0.3417573 5.5142994 0.6015144 in kB 8.9635724 -0.3239524 0.9326340 -0.1622388 2.6177438 0.2855505 external PRESSURE = 3.1907513 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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0.237E-04 0.279E+03 -.254E+03 0.184E+01 -.284E+03 0.269E+03 0.365E+02 -.657E+00 -.127E+02 -.343E+02 -.103E-03 -.278E-03 0.125E-03 ----------------------------------------------------------------------------------------------- -.188E+02 0.525E+01 0.387E+02 -.114E-12 0.568E-13 -.107E-12 0.188E+02 -.523E+01 -.387E+02 -.433E-03 -.238E-03 0.601E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.10704 7.93731 7.76063 -0.044338 1.052380 -0.903054 8.42570 10.37587 6.23750 1.678109 -2.711460 -0.329947 6.11247 7.42802 7.88794 0.136213 0.114633 0.009149 8.85838 6.24329 6.87105 -0.185039 -0.013601 0.007051 9.46847 11.19521 6.53941 1.037261 0.741879 1.160551 8.36034 10.19499 4.83755 0.257901 -0.211555 -0.162336 9.08602 8.47521 9.65878 0.076560 0.171291 0.238535 10.54403 8.88702 9.51163 0.036091 -0.043524 -0.052010 8.89092 7.36240 10.68039 -0.047623 -0.145789 -0.067659 5.76229 6.08918 8.32901 0.078420 -0.111884 -0.058261 5.17128 8.42292 8.37233 -0.134743 0.189999 0.051567 10.25501 5.89154 6.97371 0.182292 0.041770 0.052982 8.24866 5.74392 5.65177 -0.064311 -0.014503 -0.063775 9.48894 11.33017 7.59854 0.370853 0.608182 1.142529 10.39007 10.81519 6.20588 2.210326 -0.631303 -0.449503 9.36789 12.13471 6.02458 -0.202711 1.272126 -0.330693 8.25144 11.12236 4.28102 -0.188830 0.864285 -0.102088 7.53413 9.58760 4.62474 -1.539926 -1.115434 -0.692165 9.21975 9.73606 4.43156 1.571844 -0.881976 -0.754457 5.78474 10.47310 5.86281 -2.087895 -1.126686 -2.688964 7.28035 10.84000 6.34254 2.152083 -0.263308 -0.050097 11.18295 8.05002 9.19630 0.030226 -0.045751 0.005585 10.68344 9.69839 8.79141 0.011596 0.115512 -0.106149 10.92865 9.23807 10.48191 0.047567 0.018499 0.096881 9.28824 7.67369 11.65964 0.053301 0.040650 0.079387 9.42348 6.44542 10.38935 0.026003 -0.061196 0.021017 7.83455 7.10524 10.82508 -0.108629 -0.040123 0.016004 8.49348 9.35127 9.96663 -0.038002 0.042057 -0.049741 6.50975 5.36064 7.98996 0.013008 -0.092118 -0.009782 5.67383 5.99914 9.43291 0.011188 0.024727 0.045284 4.78098 5.79627 7.90841 -0.002207 0.003310 -0.035510 4.15755 8.20232 7.98548 -0.002082 -0.032795 -0.018363 5.44510 9.42806 8.02572 0.056050 0.064293 -0.094630 5.08953 8.44456 9.47945 0.001157 -0.071653 0.084342 10.67893 6.23899 7.92504 0.047253 0.001143 0.048407 10.36928 4.79307 6.94116 -0.009371 -0.084911 0.024772 10.87579 6.29926 6.15496 0.080820 0.057519 -0.107250 8.73755 6.11864 4.73111 0.053475 0.037686 -0.017263 7.18879 6.02104 5.60902 -0.112058 0.046560 -0.005345 8.30644 4.64007 5.61834 0.025004 -0.049361 0.046296 6.33287 10.80333 6.50937 -5.476838 2.240427 4.018704 ----------------------------------------------------------------------------------- total drift: -0.021093 0.016639 -0.007986 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -211.4508745256 eV energy without entropy= -211.4624704178 energy(sigma->0) = -211.45473982 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.3 % volume of typ 2: 0.2 % volume of typ 3: 0.5 % volume of typ 4: 0.1 % volume of typ 5: 0.0 % total charge # of ion s p d tot ------------------------------------------ 1 0.973 0.941 10.002 11.916 2 1.003 2.177 0.031 3.212 3 0.959 2.142 0.021 3.122 4 0.963 2.144 0.022 3.128 5 0.690 1.579 0.047 2.316 6 0.686 1.558 0.042 2.286 7 0.667 1.424 0.026 2.117 8 0.672 1.504 0.027 2.203 9 0.672 1.502 0.027 2.200 10 0.670 1.476 0.036 2.182 11 0.670 1.483 0.035 2.188 12 0.671 1.484 0.036 2.191 13 0.670 1.482 0.035 2.188 14 0.175 0.002 0.000 0.177 15 0.179 0.003 0.000 0.182 16 0.171 0.002 0.000 0.173 17 0.168 0.002 0.000 0.171 18 0.179 0.003 0.000 0.182 19 0.177 0.002 0.000 0.180 20 0.179 0.008 0.001 0.187 21 0.159 0.011 0.001 0.170 22 0.166 0.002 0.000 0.168 23 0.166 0.002 0.000 0.168 24 0.165 0.002 0.000 0.167 25 0.164 0.002 0.000 0.166 26 0.165 0.002 0.000 0.168 27 0.166 0.002 0.000 0.168 28 0.165 0.002 0.000 0.167 29 0.166 0.002 0.000 0.169 30 0.165 0.002 0.000 0.167 31 0.165 0.002 0.000 0.167 32 0.165 0.002 0.000 0.167 33 0.163 0.002 0.000 0.165 34 0.166 0.002 0.000 0.168 35 0.167 0.002 0.000 0.169 36 0.165 0.002 0.000 0.167 37 0.166 0.002 0.000 0.168 38 0.165 0.002 0.000 0.167 39 0.166 0.002 0.000 0.168 40 0.165 0.002 0.000 0.167 41 1.251 3.023 0.016 4.289 -------------------------------------------------- tot 15.75 23.99 10.41 50.14 total amount of memory used by VASP MPI-rank0 240758. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 5287. kBytes fftplans : 48860. kBytes grid : 132280. kBytes one-center: 637. kBytes wavefun : 23694. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 46.871 User time (sec): 39.869 System time (sec): 7.002 Elapsed time (sec): 48.811 Maximum memory used (kb): 807668. Average memory used (kb): N/A Minor page faults: 258722 Major page faults: 0 Voluntary context switches: 5885