vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 21:56:36 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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!!) 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 0.268 0.475 0.522- 4 1.74 5 1.76 6 1.76 2 0.765 0.478 0.549- 8 1.74 7 1.75 9 1.75 3 0.613 0.436 0.416- 28 1.01 29 1.02 7 1.72 4 0.337 0.590 0.542- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.153 0.486 0.498- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.313 0.340 0.527- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.725 0.461 0.412- 20 1.49 21 1.50 3 1.72 2 1.75 8 0.868 0.539 0.576- 23 1.49 24 1.50 22 1.50 2 1.74 9 0.700 0.428 0.659- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.410 0.609 0.439- 19 0.97 4 1.67 11 0.278 0.690 0.556- 4 1.49 12 0.396 0.571 0.640- 4 1.49 13 0.129 0.606 0.495- 5 1.49 14 0.102 0.429 0.588- 5 1.49 15 0.129 0.433 0.389- 5 1.49 16 0.376 0.319 0.432- 6 1.49 17 0.237 0.260 0.519- 6 1.49 18 0.363 0.322 0.633- 6 1.49 19 0.387 0.631 0.367- 10 0.97 20 0.750 0.564 0.349- 7 1.49 21 0.766 0.361 0.358- 7 1.50 22 0.913 0.562 0.467- 8 1.50 23 0.926 0.464 0.643- 8 1.49 24 0.859 0.647 0.638- 8 1.50 25 0.617 0.493 0.678- 9 1.49 26 0.757 0.439 0.762- 9 1.50 27 0.676 0.308 0.644- 9 1.49 28 0.587 0.364 0.383- 3 1.01 29 0.565 0.495 0.426- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.268263460 0.475272360 0.522003810 0.764571600 0.478332040 0.548707930 0.612571500 0.435772890 0.415700140 0.337203490 0.590160550 0.541997760 0.153160320 0.485883940 0.497807790 0.313267120 0.340206250 0.526821530 0.725111690 0.460994710 0.412489240 0.867761650 0.539490870 0.576059780 0.700101880 0.427684310 0.659333140 0.410234220 0.609492890 0.439230540 0.278466670 0.689640240 0.555637510 0.396162060 0.571007590 0.639876490 0.128877180 0.606380010 0.495064310 0.102040120 0.428608210 0.587827830 0.128755480 0.433203060 0.389112010 0.375561020 0.319499480 0.431862670 0.237383370 0.260009600 0.519019490 0.362891190 0.322373500 0.633212860 0.386947890 0.631287930 0.367031000 0.750022210 0.563752270 0.349365010 0.766105020 0.361304500 0.357981700 0.912531250 0.562196790 0.466909630 0.926084020 0.463993870 0.642933710 0.858990420 0.646962920 0.638170350 0.616799780 0.493274310 0.677533890 0.756720690 0.438611260 0.761539120 0.675893000 0.307950880 0.644272830 0.587279390 0.364291040 0.383407250 0.564676240 0.495330090 0.425511250 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -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 = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.26826346 0.47527236 0.52200381 0.76457160 0.47833204 0.54870793 0.61257150 0.43577289 0.41570014 0.33720349 0.59016055 0.54199776 0.15316032 0.48588394 0.49780779 0.31326712 0.34020625 0.52682153 0.72511169 0.46099471 0.41248924 0.86776165 0.53949087 0.57605978 0.70010188 0.42768431 0.65933314 0.41023422 0.60949289 0.43923054 0.27846667 0.68964024 0.55563751 0.39616206 0.57100759 0.63987649 0.12887718 0.60638001 0.49506431 0.10204012 0.42860821 0.58782783 0.12875548 0.43320306 0.38911201 0.37556102 0.31949948 0.43186267 0.23738337 0.26000960 0.51901949 0.36289119 0.32237350 0.63321286 0.38694789 0.63128793 0.36703100 0.75002221 0.56375227 0.34936501 0.76610502 0.36130450 0.35798170 0.91253125 0.56219679 0.46690963 0.92608402 0.46399387 0.64293371 0.85899042 0.64696292 0.63817035 0.61679978 0.49327431 0.67753389 0.75672069 0.43861126 0.76153912 0.67589300 0.30795088 0.64427283 0.58727939 0.36429104 0.38340725 0.56467624 0.49533009 0.42551125 position of ions in cartesian coordinates (Angst): 4.02395190 5.70326832 6.26404572 11.46857400 5.73998448 6.58449516 9.18857250 5.22927468 4.98840168 5.05805235 7.08192660 6.50397312 2.29740480 5.83060728 5.97369348 4.69900680 4.08247500 6.32185836 10.87667535 5.53193652 4.94987088 13.01642475 6.47389044 6.91271736 10.50152820 5.13221172 7.91199768 6.15351330 7.31391468 5.27076648 4.17700005 8.27568288 6.66765012 5.94243090 6.85209108 7.67851788 1.93315770 7.27656012 5.94077172 1.53060180 5.14329852 7.05393396 1.93133220 5.19843672 4.66934412 5.63341530 3.83399376 5.18235204 3.56075055 3.12011520 6.22823388 5.44336785 3.86848200 7.59855432 5.80421835 7.57545516 4.40437200 11.25033315 6.76502724 4.19238012 11.49157530 4.33565400 4.29578040 13.68796875 6.74636148 5.60291556 13.89126030 5.56792644 7.71520452 12.88485630 7.76355504 7.65804420 9.25199670 5.91929172 8.13040668 11.35081035 5.26333512 9.13846944 10.13839500 3.69541056 7.73127396 8.80919085 4.37149248 4.60088700 8.47014360 5.94396108 5.10613500 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2422 Maximum index for augmentation-charges 4348 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4038519E+03 (-0.1591697E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3247.17323836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48983612 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00184527 eigenvalues EBANDS = -342.62582746 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.85188433 eV energy without entropy = 403.85372960 energy(sigma->0) = 403.85249942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4171841E+03 (-0.3983293E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3247.17323836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48983612 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00320120 eigenvalues EBANDS = -759.81494608 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.33218783 eV energy without entropy = -13.33538903 energy(sigma->0) = -13.33325490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1269305E+03 (-0.1262765E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3247.17323836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48983612 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01377857 eigenvalues EBANDS = -886.75601952 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.26268390 eV energy without entropy = -140.27646246 energy(sigma->0) = -140.26727675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8727374E+01 (-0.8708300E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3247.17323836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48983612 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01933959 eigenvalues EBANDS = -895.48895495 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.99005831 eV energy without entropy = -149.00939790 energy(sigma->0) = -148.99650484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2407882E+00 (-0.2406800E+00) number of electron 64.0000011 magnetization augmentation part 1.0301054 magnetization Broyden mixing: rms(total) = 0.24789E+01 rms(broyden)= 0.24777E+01 rms(prec ) = 0.27932E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3247.17323836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48983612 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01969493 eigenvalues EBANDS = -895.73009853 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.23084654 eV energy without entropy = -149.25054147 energy(sigma->0) = -149.23741152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1242277E+02 (-0.3770799E+01) number of electron 64.0000009 magnetization augmentation part 0.5838072 magnetization Broyden mixing: rms(total) = 0.13094E+01 rms(broyden)= 0.13092E+01 rms(prec ) = 0.14016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 1.2646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3360.99086647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.35088987 PAW double counting = 3165.65869656 -3066.96045719 entropy T*S EENTRO = 0.02749502 eigenvalues EBANDS = -776.03740274 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.80807577 eV energy without entropy = -136.83557079 energy(sigma->0) = -136.81724078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1450274E+01 (-0.4742683E+00) number of electron 64.0000009 magnetization augmentation part 0.4621273 magnetization Broyden mixing: rms(total) = 0.60125E+00 rms(broyden)= 0.60106E+00 rms(prec ) = 0.66351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 1.2552 1.3957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3405.02616014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.09874857 PAW double counting = 5300.29073663 -5202.07146637 entropy T*S EENTRO = 0.02407011 eigenvalues EBANDS = -733.81729943 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.35780144 eV energy without entropy = -135.38187155 energy(sigma->0) = -135.36582481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6288887E+00 (-0.9196496E-01) number of electron 64.0000009 magnetization augmentation part 0.4924736 magnetization Broyden mixing: rms(total) = 0.21020E+00 rms(broyden)= 0.21017E+00 rms(prec ) = 0.25053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4851 2.2269 1.1142 1.1142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3425.68550311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96142677 PAW double counting = 6194.76262639 -6096.74263825 entropy T*S EENTRO = 0.02012904 eigenvalues EBANDS = -714.18852273 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.72891270 eV energy without entropy = -134.74904173 energy(sigma->0) = -134.73562238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1549141E+00 (-0.2953624E-01) number of electron 64.0000010 magnetization augmentation part 0.4985265 magnetization Broyden mixing: rms(total) = 0.59953E-01 rms(broyden)= 0.59907E-01 rms(prec ) = 0.95220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 2.2102 1.1575 1.1575 0.9717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3447.03992523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.45657969 PAW double counting = 6656.90340200 -6559.01937994 entropy T*S EENTRO = 0.01750392 eigenvalues EBANDS = -694.03574818 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57399856 eV energy without entropy = -134.59150247 energy(sigma->0) = -134.57983320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1946370E-01 (-0.5041470E-02) number of electron 64.0000010 magnetization augmentation part 0.4925209 magnetization Broyden mixing: rms(total) = 0.40048E-01 rms(broyden)= 0.40030E-01 rms(prec ) = 0.68078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4506 1.9770 1.9770 0.9554 1.1717 1.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3454.08658158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.73326018 PAW double counting = 6654.86731174 -6556.97686178 entropy T*S EENTRO = 0.01636365 eigenvalues EBANDS = -687.25159626 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55453486 eV energy without entropy = -134.57089851 energy(sigma->0) = -134.55998941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8634611E-02 (-0.9191992E-03) number of electron 64.0000010 magnetization augmentation part 0.4917328 magnetization Broyden mixing: rms(total) = 0.17642E-01 rms(broyden)= 0.17639E-01 rms(prec ) = 0.43259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5472 2.4817 2.4817 1.0243 1.0243 1.1355 1.1355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3459.38611231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.87480913 PAW double counting = 6616.60820869 -6518.68492851 entropy T*S EENTRO = 0.01770185 eigenvalues EBANDS = -682.11914830 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54590025 eV energy without entropy = -134.56360210 energy(sigma->0) = -134.55180087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.5302857E-02 (-0.8705458E-03) number of electron 64.0000010 magnetization augmentation part 0.4915963 magnetization Broyden mixing: rms(total) = 0.12729E-01 rms(broyden)= 0.12726E-01 rms(prec ) = 0.27520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6074 2.9871 2.5737 0.9287 1.1984 1.1984 1.1827 1.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3466.16891001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.09097918 PAW double counting = 6601.69998093 -6503.75910344 entropy T*S EENTRO = 0.01792720 eigenvalues EBANDS = -675.56504044 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54059739 eV energy without entropy = -134.55852459 energy(sigma->0) = -134.54657313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.4144477E-02 (-0.5248349E-03) number of electron 64.0000010 magnetization augmentation part 0.4913473 magnetization Broyden mixing: rms(total) = 0.10209E-01 rms(broyden)= 0.10206E-01 rms(prec ) = 0.17506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6915 3.7516 2.3541 2.2033 1.1241 1.1241 0.9363 1.0193 1.0193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3469.97713588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13304424 PAW double counting = 6572.95343020 -6474.99837639 entropy T*S EENTRO = 0.01666879 eigenvalues EBANDS = -671.81594202 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54474187 eV energy without entropy = -134.56141066 energy(sigma->0) = -134.55029813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5931182E-02 (-0.2114387E-03) number of electron 64.0000010 magnetization augmentation part 0.4918355 magnetization Broyden mixing: rms(total) = 0.65078E-02 rms(broyden)= 0.65057E-02 rms(prec ) = 0.10422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8025 4.7567 2.6690 2.2276 0.9695 0.9695 1.2162 1.2162 1.0986 1.0986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3472.37343201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17385436 PAW double counting = 6579.93696056 -6481.98220091 entropy T*S EENTRO = 0.01675538 eigenvalues EBANDS = -669.46617962 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55067305 eV energy without entropy = -134.56742843 energy(sigma->0) = -134.55625818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.5356564E-02 (-0.1853256E-03) number of electron 64.0000010 magnetization augmentation part 0.4924344 magnetization Broyden mixing: rms(total) = 0.48786E-02 rms(broyden)= 0.48753E-02 rms(prec ) = 0.70719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8111 5.5577 2.5561 2.3281 1.2190 1.2190 1.1961 0.9775 0.9775 1.0400 1.0400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3473.26025251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16883906 PAW double counting = 6578.18954420 -6480.23565086 entropy T*S EENTRO = 0.01762378 eigenvalues EBANDS = -668.57970248 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55602962 eV energy without entropy = -134.57365340 energy(sigma->0) = -134.56190421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3407141E-02 (-0.3366948E-04) number of electron 64.0000010 magnetization augmentation part 0.4921737 magnetization Broyden mixing: rms(total) = 0.38261E-02 rms(broyden)= 0.38254E-02 rms(prec ) = 0.53634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9083 6.2523 2.9652 2.3268 1.9849 1.2349 1.2349 1.0628 1.0628 1.0327 0.9170 0.9170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3473.49779565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16533916 PAW double counting = 6584.18675153 -6486.23374483 entropy T*S EENTRO = 0.01746892 eigenvalues EBANDS = -668.34102507 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55943676 eV energy without entropy = -134.57690568 energy(sigma->0) = -134.56525973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3394486E-02 (-0.4644992E-04) number of electron 64.0000010 magnetization augmentation part 0.4920482 magnetization Broyden mixing: rms(total) = 0.12930E-02 rms(broyden)= 0.12918E-02 rms(prec ) = 0.23652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0044 7.2630 3.4640 2.3549 2.3549 1.0682 1.0682 1.2034 1.2034 1.1489 0.9350 0.9944 0.9944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3473.57740378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15374915 PAW double counting = 6587.46661508 -6489.51397439 entropy T*S EENTRO = 0.01724484 eigenvalues EBANDS = -668.25263133 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56283124 eV energy without entropy = -134.58007609 energy(sigma->0) = -134.56857952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1415953E-02 (-0.1332645E-04) number of electron 64.0000010 magnetization augmentation part 0.4918314 magnetization Broyden mixing: rms(total) = 0.17194E-02 rms(broyden)= 0.17187E-02 rms(prec ) = 0.22323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0304 7.6062 3.6680 2.3609 2.3609 1.4386 1.4386 1.1043 1.1043 1.2141 1.2141 0.9235 0.9807 0.9807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3473.66223180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15280598 PAW double counting = 6587.02396906 -6489.07173564 entropy T*S EENTRO = 0.01722613 eigenvalues EBANDS = -668.16785012 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56424720 eV energy without entropy = -134.58147332 energy(sigma->0) = -134.56998924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.8595610E-03 (-0.8833019E-05) number of electron 64.0000010 magnetization augmentation part 0.4918278 magnetization Broyden mixing: rms(total) = 0.76675E-03 rms(broyden)= 0.76629E-03 rms(prec ) = 0.10525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0493 8.0986 3.9982 2.5471 2.5471 1.9603 1.1004 1.1004 1.2044 1.2044 1.2615 0.9494 0.9494 0.9182 0.8509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3473.69985269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15284828 PAW double counting = 6584.35805264 -6486.40581111 entropy T*S EENTRO = 0.01735769 eigenvalues EBANDS = -668.13127075 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56510676 eV energy without entropy = -134.58246445 energy(sigma->0) = -134.57089265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.2536069E-03 (-0.1830845E-05) number of electron 64.0000010 magnetization augmentation part 0.4918806 magnetization Broyden mixing: rms(total) = 0.78187E-03 rms(broyden)= 0.78175E-03 rms(prec ) = 0.93408E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0755 8.2613 4.6002 2.7473 2.6361 2.0853 1.1541 1.1541 1.2165 1.2165 1.1286 1.1286 0.9798 0.9161 0.9537 0.9537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3473.67377904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15156153 PAW double counting = 6583.69064827 -6485.73806191 entropy T*S EENTRO = 0.01733513 eigenvalues EBANDS = -668.15663353 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56536036 eV energy without entropy = -134.58269549 energy(sigma->0) = -134.57113874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.1335065E-03 (-0.1338938E-05) number of electron 64.0000010 magnetization augmentation part 0.4919686 magnetization Broyden mixing: rms(total) = 0.38326E-03 rms(broyden)= 0.38294E-03 rms(prec ) = 0.47790E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0435 8.4691 5.0040 2.8787 2.4430 2.1317 1.1749 1.1749 1.2401 1.2401 1.1474 1.1474 0.9195 0.9464 0.9464 0.9160 0.9160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3473.66870942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15141214 PAW double counting = 6583.79510033 -6485.84217265 entropy T*S EENTRO = 0.01730530 eigenvalues EBANDS = -668.16199875 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56549387 eV energy without entropy = -134.58279917 energy(sigma->0) = -134.57126230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.3387255E-04 (-0.3480798E-06) number of electron 64.0000010 magnetization augmentation part 0.4919493 magnetization Broyden mixing: rms(total) = 0.25931E-03 rms(broyden)= 0.25923E-03 rms(prec ) = 0.33355E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0866 8.7866 5.4274 3.1148 2.4687 1.8962 1.6841 1.1955 1.1955 1.1004 1.1004 1.2216 1.2216 1.1684 1.0113 1.0113 0.9268 0.9410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3473.67653816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15184951 PAW double counting = 6584.18899985 -6486.23620256 entropy T*S EENTRO = 0.01729112 eigenvalues EBANDS = -668.15449669 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56552774 eV energy without entropy = -134.58281886 energy(sigma->0) = -134.57129145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.5308799E-04 (-0.3791656E-06) number of electron 64.0000010 magnetization augmentation part 0.4919180 magnetization Broyden mixing: rms(total) = 0.91486E-04 rms(broyden)= 0.91358E-04 rms(prec ) = 0.12837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1437 8.9353 6.1884 3.4417 2.6191 2.3325 2.1081 1.1765 1.1765 1.0866 1.0866 1.1974 1.1974 1.1092 1.1092 0.9615 0.9615 0.8986 1.0010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3473.68500758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15202807 PAW double counting = 6584.49852529 -6486.54584342 entropy T*S EENTRO = 0.01728774 eigenvalues EBANDS = -668.14614012 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56558083 eV energy without entropy = -134.58286857 energy(sigma->0) = -134.57134341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1791343E-04 (-0.2032250E-06) number of electron 64.0000010 magnetization augmentation part 0.4918920 magnetization Broyden mixing: rms(total) = 0.12057E-03 rms(broyden)= 0.12050E-03 rms(prec ) = 0.13870E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1056 8.9397 6.3401 3.5167 2.5100 2.5100 1.9833 1.2397 1.2397 1.1222 1.1222 1.2214 1.2214 1.1849 1.1849 0.9759 0.9759 0.9071 0.9059 0.9059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3473.68708655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15207359 PAW double counting = 6584.66089724 -6486.70825870 entropy T*S EENTRO = 0.01729265 eigenvalues EBANDS = -668.14408616 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56559874 eV energy without entropy = -134.58289140 energy(sigma->0) = -134.57136296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.3505190E-05 (-0.4274108E-07) number of electron 64.0000010 magnetization augmentation part 0.4918920 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.49757775 -Hartree energ DENC = -3473.68550465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15198919 PAW double counting = 6584.55635045 -6486.60365763 entropy T*S EENTRO = 0.01729707 eigenvalues EBANDS = -668.14564586 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56560225 eV energy without entropy = -134.58289932 energy(sigma->0) = -134.57136794 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -72.3847 2 -71.9109 3 -72.1453 4 -93.2934 5 -92.9537 6 -93.0413 7 -92.7202 8 -92.6626 9 -92.5953 10 -80.1766 11 -40.1560 12 -40.0858 13 -40.1850 14 -40.0374 15 -40.0497 16 -40.1600 17 -40.2986 18 -40.1761 19 -44.5140 20 -39.6474 21 -39.6613 22 -39.9221 23 -39.8124 24 -39.7902 25 -39.7022 26 -39.7700 27 -39.7562 28 -42.8659 29 -42.6756 E-fermi : -5.0553 XC(G=0): -1.8714 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2.00000 3 -20.1380 2.00000 4 -19.5628 2.00000 5 -13.5492 2.00000 6 -13.0111 2.00000 7 -12.7327 2.00000 8 -12.6653 2.00000 9 -12.1849 2.00000 10 -11.3353 2.00000 11 -11.1789 2.00000 12 -10.7582 2.00000 13 -9.3732 2.00000 14 -9.2848 2.00000 15 -9.0849 2.00000 16 -8.8732 2.00000 17 -8.7359 2.00000 18 -8.3884 2.00000 19 -8.2047 2.00000 20 -8.0025 2.00000 21 -7.8201 2.00000 22 -7.6437 2.00000 23 -7.4269 2.00000 24 -7.2999 2.00000 25 -7.2499 2.00000 26 -7.2257 2.00000 27 -7.1461 2.00000 28 -6.9626 2.00000 29 -6.8920 2.00000 30 -5.8229 2.00000 31 -5.4382 2.02086 32 -5.2147 1.97872 33 -0.6092 -0.00000 34 -0.2421 -0.00000 35 0.0046 -0.00000 36 0.1528 -0.00000 37 0.2061 -0.00000 38 0.4217 0.00000 39 0.5007 0.00000 40 0.6018 0.00000 41 0.7171 0.00000 42 0.8154 0.00000 43 0.8662 0.00000 44 0.9399 0.00000 45 1.0096 0.00000 46 1.0187 0.00000 47 1.0714 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.794 16.561 0.000 -0.000 -0.000 0.001 0.000 -0.000 16.561 19.885 0.000 -0.000 -0.000 0.001 0.000 -0.000 0.000 0.000 -7.144 -0.002 -0.001 -9.866 -0.004 -0.001 -0.000 -0.000 -0.002 -7.095 -0.008 -0.004 -9.790 -0.013 -0.000 -0.000 -0.001 -0.008 -7.144 -0.001 -0.013 -9.866 0.001 0.001 -9.866 -0.004 -0.001 -12.969 -0.006 -0.002 0.000 0.000 -0.004 -9.790 -0.013 -0.006 -12.850 -0.020 -0.000 -0.000 -0.001 -0.013 -9.866 -0.002 -0.020 -12.968 total augmentation occupancy for first ion, spin component: 1 7.507 -3.433 -0.021 -0.003 0.016 0.004 -0.001 -0.006 -3.433 1.647 0.029 0.006 -0.010 -0.004 0.001 0.004 -0.021 0.029 2.359 0.014 0.022 -0.432 -0.008 -0.006 -0.003 0.006 0.014 2.058 0.054 -0.008 -0.243 -0.033 0.016 -0.010 0.022 0.054 2.351 -0.006 -0.033 -0.430 0.004 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010 -0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2168.48988 -213.18862 -221.80559 195.88257 -66.65746 16.56412 Hartree 2509.34136 496.15390 468.18714 104.08549 -51.29359 8.67387 E(xc) -230.17390 -230.82626 -230.75409 0.19836 -0.02118 0.12259 Local -5317.77769 -937.20841 -899.96944 -296.34841 118.36068 -20.12887 n-local 108.78453 106.66402 104.35739 1.33055 0.63883 0.26985 augment -20.33727 -20.07473 -20.90186 0.07737 0.22384 -0.26997 Kinetic 772.65179 789.59942 792.16466 -5.03604 -1.30336 -5.22560 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5520004 -3.4113936 -3.2524830 0.1898944 -0.0522440 0.0059884 in kB -2.6346919 -2.5303970 -2.4125253 0.1408540 -0.0387519 0.0044419 external PRESSURE = -2.5258714 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.489E+02 0.225E+02 -.181E+02 -.489E+02 -.211E+02 0.184E+02 0.275E-01 -.139E+01 -.365E+00 -.724E-04 0.516E-04 -.618E-04 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0.728E+01 0.445E+02 -.139E+02 -.803E+01 -.474E+02 0.136E+02 0.755E+00 0.294E+01 0.369E+00 -.891E-05 -.191E-04 0.347E-04 0.294E+02 0.721E+02 0.395E+02 -.321E+02 -.782E+02 -.422E+02 0.271E+01 0.616E+01 0.273E+01 -.342E-04 -.530E-04 -.419E-04 0.448E+02 -.456E+02 0.358E+01 -.499E+02 0.506E+02 -.272E+01 0.509E+01 -.503E+01 -.870E+00 -.523E-04 0.427E-04 -.110E-04 ----------------------------------------------------------------------------------------------- 0.300E+02 -.434E+01 0.147E+02 -.149E-12 0.000E+00 -.488E-14 -.300E+02 0.432E+01 -.147E+02 -.333E-05 0.392E-03 -.429E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02395 5.70327 6.26405 0.013786 0.017412 -0.005545 11.46857 5.73998 6.58450 -0.009004 0.005495 0.017611 9.18857 5.22927 4.98840 -0.109316 0.074361 0.012629 5.05805 7.08193 6.50397 -0.013330 -0.011889 0.050067 2.29740 5.83061 5.97369 0.001528 0.006309 -0.010736 4.69901 4.08248 6.32186 0.008939 -0.006019 0.008923 10.87668 5.53194 4.94987 0.024133 -0.012255 -0.006608 13.01642 6.47389 6.91272 -0.016664 0.005291 -0.023882 10.50153 5.13221 7.91200 0.007298 0.012203 -0.016804 6.15351 7.31391 5.27077 0.057001 -0.039895 0.027143 4.17700 8.27568 6.66765 0.017882 -0.020296 -0.001621 5.94243 6.85209 7.67852 -0.005683 -0.001487 -0.013543 1.93316 7.27656 5.94077 0.000560 0.007012 -0.005854 1.53060 5.14330 7.05393 0.000834 -0.001185 0.000296 1.93133 5.19844 4.66934 0.000470 0.000909 0.002659 5.63342 3.83399 5.18235 0.000271 -0.003022 -0.001242 3.56075 3.12012 6.22823 0.001635 -0.002681 0.006763 5.44337 3.86848 7.59855 -0.000378 0.001523 -0.008199 5.80422 7.57546 4.40437 -0.002728 0.011460 -0.049272 11.25033 6.76503 4.19238 0.000724 0.007456 -0.004454 11.49158 4.33565 4.29578 -0.015914 0.005650 -0.000185 13.68797 6.74636 5.60292 -0.002038 -0.001246 0.010895 13.89126 5.56793 7.71520 -0.005150 -0.010636 0.009793 12.88486 7.76356 7.65804 -0.003565 0.006588 0.004562 9.25200 5.91929 8.13041 -0.006454 0.001864 -0.003890 11.35081 5.26334 9.13847 0.002139 0.001317 0.003554 10.13840 3.69541 7.73127 0.001954 -0.008965 0.001674 8.80919 4.37149 4.60089 -0.015753 0.002633 -0.001715 8.47014 5.94396 5.10613 0.066826 -0.047904 -0.003020 ----------------------------------------------------------------------------------- total drift: -0.011049 -0.020004 -0.005662 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5656022491 eV energy without entropy= -134.5828993226 energy(sigma->0) = -134.57136794 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.194 0.006 3.169 2 0.969 2.197 0.006 3.173 3 0.956 2.250 0.013 3.219 4 0.681 0.969 0.262 1.911 5 0.693 0.988 0.167 1.848 6 0.692 0.992 0.164 1.849 7 0.679 0.982 0.241 1.901 8 0.691 0.992 0.170 1.852 9 0.690 0.987 0.169 1.846 10 1.246 2.941 0.010 4.197 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.155 0.006 0.000 0.161 20 0.151 0.001 0.000 0.152 21 0.151 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.150 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 11.15 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 149.061 User time (sec): 147.874 System time (sec): 1.188 Elapsed time (sec): 149.243 Maximum memory used (kb): 1197880. Average memory used (kb): N/A Minor page faults: 169134 Major page faults: 0 Voluntary context switches: 4504