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 22:09:38 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 0.274 0.471 0.522- 4 1.74 5 1.76 6 1.76 2 0.759 0.482 0.549- 8 1.74 9 1.75 7 1.75 3 0.607 0.440 0.416- 28 1.02 29 1.02 7 1.72 4 0.343 0.586 0.542- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.159 0.482 0.497- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.319 0.336 0.526- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.720 0.465 0.413- 21 1.49 20 1.50 3 1.72 2 1.75 8 0.862 0.544 0.576- 23 1.49 24 1.50 22 1.50 2 1.74 9 0.695 0.432 0.660- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.416 0.605 0.439- 19 0.97 4 1.67 11 0.284 0.685 0.555- 4 1.49 12 0.402 0.567 0.639- 4 1.49 13 0.135 0.602 0.494- 5 1.49 14 0.108 0.424 0.587- 5 1.49 15 0.135 0.429 0.389- 5 1.49 16 0.381 0.315 0.431- 6 1.49 17 0.243 0.256 0.519- 6 1.49 18 0.369 0.318 0.633- 6 1.49 19 0.393 0.627 0.367- 10 0.97 20 0.745 0.568 0.350- 7 1.50 21 0.761 0.365 0.358- 7 1.49 22 0.907 0.566 0.467- 8 1.50 23 0.921 0.468 0.643- 8 1.49 24 0.853 0.651 0.639- 8 1.50 25 0.611 0.497 0.678- 9 1.49 26 0.751 0.443 0.762- 9 1.50 27 0.670 0.312 0.645- 9 1.49 28 0.582 0.368 0.384- 3 1.02 29 0.559 0.499 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) 0.274209210 0.471055380 0.521529430 0.759059040 0.482411500 0.549266710 0.606925410 0.440021140 0.416187510 0.343097290 0.585834130 0.541551000 0.159114070 0.481536180 0.497243920 0.319210710 0.335930370 0.526289740 0.719534710 0.465022660 0.413019040 0.862226230 0.543583100 0.576442260 0.694613850 0.431790320 0.659774390 0.416439510 0.604826160 0.438715410 0.284371250 0.685210510 0.555148510 0.401986680 0.566637080 0.639265470 0.134776740 0.601997220 0.494474940 0.107908580 0.424293580 0.587227420 0.134660480 0.428803950 0.388633640 0.381443290 0.315094750 0.431322290 0.243339670 0.255709450 0.518571090 0.368759540 0.317995900 0.632617090 0.392888200 0.626877430 0.366545370 0.744532870 0.567775450 0.349875800 0.760525910 0.365439610 0.358476690 0.907021130 0.566287230 0.467414760 0.920579780 0.468035450 0.643380810 0.853473620 0.650989570 0.638686230 0.611293810 0.497326170 0.678005110 0.751204670 0.442654080 0.762019330 0.670414710 0.312006880 0.644804070 0.581680380 0.368397030 0.383926320 0.559142610 0.499426100 0.426006230 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) 0.27420921 0.47105538 0.52152943 0.75905904 0.48241150 0.54926671 0.60692541 0.44002114 0.41618751 0.34309729 0.58583413 0.54155100 0.15911407 0.48153618 0.49724392 0.31921071 0.33593037 0.52628974 0.71953471 0.46502266 0.41301904 0.86222623 0.54358310 0.57644226 0.69461385 0.43179032 0.65977439 0.41643951 0.60482616 0.43871541 0.28437125 0.68521051 0.55514851 0.40198668 0.56663708 0.63926547 0.13477674 0.60199722 0.49447494 0.10790858 0.42429358 0.58722742 0.13466048 0.42880395 0.38863364 0.38144329 0.31509475 0.43132229 0.24333967 0.25570945 0.51857109 0.36875954 0.31799590 0.63261709 0.39288820 0.62687743 0.36654537 0.74453287 0.56777545 0.34987580 0.76052591 0.36543961 0.35847669 0.90702113 0.56628723 0.46741476 0.92057978 0.46803545 0.64338081 0.85347362 0.65098957 0.63868623 0.61129381 0.49732617 0.67800511 0.75120467 0.44265408 0.76201933 0.67041471 0.31200688 0.64480407 0.58168038 0.36839703 0.38392632 0.55914261 0.49942610 0.42600623 position of ions in cartesian coordinates (Angst): 4.11313815 5.65266456 6.25835316 11.38588560 5.78893800 6.59120052 9.10388115 5.28025368 4.99425012 5.14645935 7.03000956 6.49861200 2.38671105 5.77843416 5.96692704 4.78816065 4.03116444 6.31547688 10.79302065 5.58027192 4.95622848 12.93339345 6.52299720 6.91730712 10.41920775 5.18148384 7.91729268 6.24659265 7.25791392 5.26458492 4.26556875 8.22252612 6.66178212 6.02980020 6.79964496 7.67118564 2.02165110 7.22396664 5.93369928 1.61862870 5.09152296 7.04672904 2.01990720 5.14564740 4.66360368 5.72164935 3.78113700 5.17586748 3.65009505 3.06851340 6.22285308 5.53139310 3.81595080 7.59140508 5.89332300 7.52252916 4.39854444 11.16799305 6.81330540 4.19850960 11.40788865 4.38527532 4.30172028 13.60531695 6.79544676 5.60897712 13.80869670 5.61642540 7.72056972 12.80210430 7.81187484 7.66423476 9.16940715 5.96791404 8.13606132 11.26807005 5.31184896 9.14423196 10.05622065 3.74408256 7.73764884 8.72520570 4.42076436 4.60711584 8.38713915 5.99311320 5.11207476 -------------------------------------------------------------------------------------------------------- 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 411361. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3194. 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 2440 Maximum index for augmentation-charges 4332 (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) : 0.4040405E+03 (-0.1591385E+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 = 1763.52899571 -Hartree energ DENC = -3277.20078998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50255903 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00612491 eigenvalues EBANDS = -342.44955123 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.04047016 eV energy without entropy = 404.04659507 energy(sigma->0) = 404.04251180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4174425E+03 (-0.3984870E+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 = 1763.52899571 -Hartree energ DENC = -3277.20078998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50255903 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00291075 eigenvalues EBANDS = -759.90110498 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.40204792 eV energy without entropy = -13.40495868 energy(sigma->0) = -13.40301817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1271693E+03 (-0.1265177E+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 = 1763.52899571 -Hartree energ DENC = -3277.20078998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50255903 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01307808 eigenvalues EBANDS = -887.08060821 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.57138383 eV energy without entropy = -140.58446190 energy(sigma->0) = -140.57574319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8434768E+01 (-0.8417321E+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 = 1763.52899571 -Hartree energ DENC = -3277.20078998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50255903 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01921490 eigenvalues EBANDS = -895.52151330 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.00615209 eV energy without entropy = -149.02536699 energy(sigma->0) = -149.01255706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2284083E+00 (-0.2282973E+00) number of electron 64.0000006 magnetization augmentation part 1.0291786 magnetization Broyden mixing: rms(total) = 0.24786E+01 rms(broyden)= 0.24775E+01 rms(prec ) = 0.27928E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3277.20078998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50255903 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01959688 eigenvalues EBANDS = -895.75030359 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.23456041 eV energy without entropy = -149.25415729 energy(sigma->0) = -149.24109270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1239930E+02 (-0.3759402E+01) number of electron 64.0000011 magnetization augmentation part 0.5825569 magnetization Broyden mixing: rms(total) = 0.13087E+01 rms(broyden)= 0.13085E+01 rms(prec ) = 0.14010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2643 1.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3390.85746726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.35776306 PAW double counting = 3165.28478596 -3066.58530693 entropy T*S EENTRO = 0.02667897 eigenvalues EBANDS = -776.23670552 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.83526457 eV energy without entropy = -136.86194354 energy(sigma->0) = -136.84415756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1455523E+01 (-0.4696681E+00) number of electron 64.0000012 magnetization augmentation part 0.4619911 magnetization Broyden mixing: rms(total) = 0.60140E+00 rms(broyden)= 0.60120E+00 rms(prec ) = 0.66376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 1.2448 1.4089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3434.74969975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.10122293 PAW double counting = 5296.50663746 -5198.28550488 entropy T*S EENTRO = 0.02310786 eigenvalues EBANDS = -734.15049274 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.37974197 eV energy without entropy = -135.40284983 energy(sigma->0) = -135.38744459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6310057E+00 (-0.9284986E-01) number of electron 64.0000011 magnetization augmentation part 0.4922263 magnetization Broyden mixing: rms(total) = 0.20913E+00 rms(broyden)= 0.20911E+00 rms(prec ) = 0.24957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 2.2234 1.1139 1.1139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3455.57608571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.97670076 PAW double counting = 6197.28839640 -6099.26921232 entropy T*S EENTRO = 0.01980321 eigenvalues EBANDS = -714.36332573 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.74873624 eV energy without entropy = -134.76853945 energy(sigma->0) = -134.75533731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1545193E+00 (-0.2880672E-01) number of electron 64.0000011 magnetization augmentation part 0.4981245 magnetization Broyden mixing: rms(total) = 0.59654E-01 rms(broyden)= 0.59607E-01 rms(prec ) = 0.95267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 2.2100 1.1574 1.1574 0.9752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3476.87350765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.46376090 PAW double counting = 6655.64512029 -6557.76147952 entropy T*S EENTRO = 0.01786372 eigenvalues EBANDS = -694.26096184 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59421694 eV energy without entropy = -134.61208066 energy(sigma->0) = -134.60017152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1988329E-01 (-0.4915083E-02) number of electron 64.0000011 magnetization augmentation part 0.4921295 magnetization Broyden mixing: rms(total) = 0.40134E-01 rms(broyden)= 0.40115E-01 rms(prec ) = 0.68347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 1.9921 1.9921 0.9556 1.1708 1.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3483.97449757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.74269546 PAW double counting = 6655.30808252 -6557.41812886 entropy T*S EENTRO = 0.01709808 eigenvalues EBANDS = -687.42457041 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57433365 eV energy without entropy = -134.59143173 energy(sigma->0) = -134.58003301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.9141589E-02 (-0.9581825E-03) number of electron 64.0000011 magnetization augmentation part 0.4913988 magnetization Broyden mixing: rms(total) = 0.17152E-01 rms(broyden)= 0.17147E-01 rms(prec ) = 0.42952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 2.4968 2.4968 1.0144 1.0144 1.1312 1.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3489.41650283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.88676617 PAW double counting = 6616.56868527 -6518.64523757 entropy T*S EENTRO = 0.01846773 eigenvalues EBANDS = -682.15235797 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56519206 eV energy without entropy = -134.58365979 energy(sigma->0) = -134.57134797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.5503784E-02 (-0.8108193E-03) number of electron 64.0000011 magnetization augmentation part 0.4913569 magnetization Broyden mixing: rms(total) = 0.12782E-01 rms(broyden)= 0.12780E-01 rms(prec ) = 0.27584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6268 3.0250 2.5905 0.9509 1.2338 1.2338 1.1769 1.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3496.10954152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.09856045 PAW double counting = 6603.41928139 -6505.47799031 entropy T*S EENTRO = 0.01844312 eigenvalues EBANDS = -675.68342855 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55968828 eV energy without entropy = -134.57813140 energy(sigma->0) = -134.56583598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4862528E-02 (-0.6562169E-03) number of electron 64.0000011 magnetization augmentation part 0.4908435 magnetization Broyden mixing: rms(total) = 0.10549E-01 rms(broyden)= 0.10546E-01 rms(prec ) = 0.17186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6813 3.6371 2.3593 2.2217 1.1052 1.1052 0.9480 1.0368 1.0368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3500.34580712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14785992 PAW double counting = 6574.21484743 -6476.25966427 entropy T*S EENTRO = 0.01728543 eigenvalues EBANDS = -671.51405934 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56455080 eV energy without entropy = -134.58183624 energy(sigma->0) = -134.57031262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5733583E-02 (-0.2124712E-03) number of electron 64.0000011 magnetization augmentation part 0.4916564 magnetization Broyden mixing: rms(total) = 0.60652E-02 rms(broyden)= 0.60624E-02 rms(prec ) = 0.10021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8170 4.8321 2.6240 2.2354 1.2573 1.2573 0.9740 0.9740 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3502.33886678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18271877 PAW double counting = 6582.03394982 -6484.08001870 entropy T*S EENTRO = 0.01772441 eigenvalues EBANDS = -669.56077905 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57028439 eV energy without entropy = -134.58800880 energy(sigma->0) = -134.57619252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5028347E-02 (-0.1734791E-03) number of electron 64.0000011 magnetization augmentation part 0.4918472 magnetization Broyden mixing: rms(total) = 0.49001E-02 rms(broyden)= 0.48962E-02 rms(prec ) = 0.71891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8082 5.5833 2.5732 2.2917 1.2164 1.2164 1.1675 0.9683 0.9683 1.0487 1.0487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3503.27748686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18026008 PAW double counting = 6580.45585930 -6482.50258986 entropy T*S EENTRO = 0.01833712 eigenvalues EBANDS = -668.62467966 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57531273 eV energy without entropy = -134.59364986 energy(sigma->0) = -134.58142511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2895426E-02 (-0.3273969E-04) number of electron 64.0000011 magnetization augmentation part 0.4917417 magnetization Broyden mixing: rms(total) = 0.29752E-02 rms(broyden)= 0.29744E-02 rms(prec ) = 0.47984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9059 6.2989 2.8737 2.3421 1.8943 1.2678 1.2678 1.0809 1.0809 1.0634 0.8978 0.8978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3503.39227967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17248621 PAW double counting = 6584.23896781 -6486.28544621 entropy T*S EENTRO = 0.01803319 eigenvalues EBANDS = -668.50495663 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57820816 eV energy without entropy = -134.59624134 energy(sigma->0) = -134.58421922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3930793E-02 (-0.5346055E-04) number of electron 64.0000011 magnetization augmentation part 0.4917368 magnetization Broyden mixing: rms(total) = 0.17134E-02 rms(broyden)= 0.17125E-02 rms(prec ) = 0.27085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9705 7.0816 3.4102 2.4221 2.2768 1.0373 1.0373 1.1816 1.1816 1.0932 0.9362 0.9939 0.9939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3503.51165550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16100832 PAW double counting = 6587.91113351 -6489.95799192 entropy T*S EENTRO = 0.01791922 eigenvalues EBANDS = -668.37753973 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58213895 eV energy without entropy = -134.60005817 energy(sigma->0) = -134.58811203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1329366E-02 (-0.1136024E-04) number of electron 64.0000011 magnetization augmentation part 0.4914342 magnetization Broyden mixing: rms(total) = 0.17221E-02 rms(broyden)= 0.17217E-02 rms(prec ) = 0.22897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9811 7.5769 3.5258 2.3576 2.3576 1.1026 1.1026 1.2166 1.2166 1.2400 1.2400 0.9459 0.9459 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3503.62078842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16129086 PAW double counting = 6588.43658185 -6490.48442338 entropy T*S EENTRO = 0.01795671 eigenvalues EBANDS = -668.26907308 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58346832 eV energy without entropy = -134.60142502 energy(sigma->0) = -134.58945389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.7096487E-03 (-0.8372288E-05) number of electron 64.0000011 magnetization augmentation part 0.4912969 magnetization Broyden mixing: rms(total) = 0.10677E-02 rms(broyden)= 0.10669E-02 rms(prec ) = 0.14392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9574 7.7785 3.7563 2.4259 2.4259 1.3576 1.3576 1.2337 1.2337 1.0786 1.0786 0.9206 0.9206 0.9181 0.9181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3503.63590521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16029647 PAW double counting = 6586.02822436 -6488.07612498 entropy T*S EENTRO = 0.01807298 eigenvalues EBANDS = -668.25372873 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58417797 eV energy without entropy = -134.60225095 energy(sigma->0) = -134.59020229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3736170E-03 (-0.2476276E-05) number of electron 64.0000011 magnetization augmentation part 0.4914231 magnetization Broyden mixing: rms(total) = 0.83303E-03 rms(broyden)= 0.83280E-03 rms(prec ) = 0.10561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0436 8.2104 4.6124 2.7796 2.4723 2.1219 1.0486 1.0486 1.2196 1.2196 1.0548 1.0548 1.0469 0.9373 0.9373 0.8895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3503.62303567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15936180 PAW double counting = 6585.01188315 -6487.05938152 entropy T*S EENTRO = 0.01806294 eigenvalues EBANDS = -668.26642943 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58455158 eV energy without entropy = -134.60261453 energy(sigma->0) = -134.59057256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 361 total energy-change (2. order) :-0.2350404E-03 (-0.1689218E-05) number of electron 64.0000011 magnetization augmentation part 0.4915244 magnetization Broyden mixing: rms(total) = 0.63440E-03 rms(broyden)= 0.63424E-03 rms(prec ) = 0.75637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0443 8.4803 4.9905 2.8763 2.4371 2.0524 1.1172 1.1172 1.2468 1.2468 1.0909 1.0909 0.9318 0.9993 0.9740 1.0288 1.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3503.62636138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15969365 PAW double counting = 6584.45756409 -6486.50478603 entropy T*S EENTRO = 0.01804837 eigenvalues EBANDS = -668.26393247 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58478662 eV energy without entropy = -134.60283499 energy(sigma->0) = -134.59080275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6833734E-04 (-0.8460436E-06) number of electron 64.0000011 magnetization augmentation part 0.4915193 magnetization Broyden mixing: rms(total) = 0.19444E-03 rms(broyden)= 0.19417E-03 rms(prec ) = 0.27378E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0659 8.6087 5.5443 2.9543 2.4653 1.9764 1.9764 1.0819 1.0819 1.0616 1.0616 1.1719 1.1719 1.2544 0.9648 0.9648 0.8897 0.8897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3503.63293024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15987983 PAW double counting = 6584.99057155 -6487.03777815 entropy T*S EENTRO = 0.01799363 eigenvalues EBANDS = -668.25757873 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58485496 eV energy without entropy = -134.60284859 energy(sigma->0) = -134.59085284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4907916E-04 (-0.6523165E-06) number of electron 64.0000011 magnetization augmentation part 0.4914698 magnetization Broyden mixing: rms(total) = 0.37983E-03 rms(broyden)= 0.37968E-03 rms(prec ) = 0.43020E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0801 8.8315 5.8685 3.1814 2.5890 2.1553 2.1553 1.1388 1.1388 1.0739 1.0739 1.2119 1.2119 1.0029 1.0029 1.0576 0.9461 0.9461 0.8563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3503.64073654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16008036 PAW double counting = 6585.32708719 -6487.37433883 entropy T*S EENTRO = 0.01798827 eigenvalues EBANDS = -668.24997164 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58490404 eV energy without entropy = -134.60289231 energy(sigma->0) = -134.59090013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1855683E-04 (-0.1690399E-06) number of electron 64.0000011 magnetization augmentation part 0.4914707 magnetization Broyden mixing: rms(total) = 0.25297E-03 rms(broyden)= 0.25295E-03 rms(prec ) = 0.28819E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1043 8.9297 6.2498 3.5274 2.6517 2.3516 1.7046 1.7046 1.0990 1.0990 1.2906 1.2906 1.1627 1.1627 1.0613 1.0613 0.9437 0.9437 0.9003 0.8471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3503.63922967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15989906 PAW double counting = 6585.26028305 -6487.30752063 entropy T*S EENTRO = 0.01800148 eigenvalues EBANDS = -668.25134304 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58492260 eV energy without entropy = -134.60292408 energy(sigma->0) = -134.59092309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8182190E-05 (-0.3053524E-06) number of electron 64.0000011 magnetization augmentation part 0.4914707 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.52899571 -Hartree energ DENC = -3503.63507302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15965006 PAW double counting = 6585.11614492 -6487.16339138 entropy T*S EENTRO = 0.01802790 eigenvalues EBANDS = -668.25527641 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58493078 eV energy without entropy = -134.60295868 energy(sigma->0) = -134.59094008 -------------------------------------------------------------------------------------------------------- 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 -72.4090 2 -71.8977 3 -72.0992 4 -93.3184 5 -92.9712 6 -93.0568 7 -92.6992 8 -92.6476 9 -92.5789 10 -80.2184 11 -40.1931 12 -40.1114 13 -40.1989 14 -40.0512 15 -40.0664 16 -40.1796 17 -40.3107 18 -40.1922 19 -44.5251 20 -39.6287 21 -39.6482 22 -39.9095 23 -39.7933 24 -39.7746 25 -39.6862 26 -39.7528 27 -39.7395 28 -42.8200 29 -42.6240 E-fermi : -5.0377 XC(G=0): -1.8699 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2.00000 3 -20.1635 2.00000 4 -19.5463 2.00000 5 -13.5662 2.00000 6 -13.0274 2.00000 7 -12.7114 2.00000 8 -12.6518 2.00000 9 -12.2036 2.00000 10 -11.3158 2.00000 11 -11.1496 2.00000 12 -10.7831 2.00000 13 -9.3796 2.00000 14 -9.2805 2.00000 15 -9.1063 2.00000 16 -8.8605 2.00000 17 -8.7685 2.00000 18 -8.3714 2.00000 19 -8.2308 2.00000 20 -7.9823 2.00000 21 -7.8358 2.00000 22 -7.6530 2.00000 23 -7.4402 2.00000 24 -7.2882 2.00000 25 -7.2669 2.00000 26 -7.2167 2.00000 27 -7.1371 2.00000 28 -6.9474 2.00000 29 -6.9316 2.00000 30 -5.8470 2.00000 31 -5.4105 2.02421 32 -5.1959 1.97535 33 -0.6221 -0.00000 34 -0.2587 -0.00000 35 0.0108 -0.00000 36 0.1672 -0.00000 37 0.2072 -0.00000 38 0.4257 0.00000 39 0.5059 0.00000 40 0.5966 0.00000 41 0.7241 0.00000 42 0.8104 0.00000 43 0.8718 0.00000 44 0.9378 0.00000 45 1.0067 0.00000 46 1.0209 0.00000 47 1.0704 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 13.797 16.565 -0.000 -0.000 -0.000 0.001 0.000 -0.000 16.565 19.889 0.000 -0.000 -0.000 0.001 0.000 -0.000 -0.000 0.000 -7.147 -0.002 -0.001 -9.871 -0.004 -0.002 -0.000 -0.000 -0.002 -7.098 -0.008 -0.004 -9.794 -0.013 -0.000 -0.000 -0.001 -0.008 -7.147 -0.002 -0.013 -9.871 0.001 0.001 -9.871 -0.004 -0.002 -12.976 -0.006 -0.003 0.000 0.000 -0.004 -9.794 -0.013 -0.006 -12.857 -0.020 -0.000 -0.000 -0.002 -0.013 -9.871 -0.003 -0.020 -12.975 total augmentation occupancy for first ion, spin component: 1 7.509 -3.434 -0.019 -0.003 0.017 0.004 -0.001 -0.006 -3.434 1.647 0.028 0.007 -0.011 -0.004 0.000 0.004 -0.019 0.028 2.359 0.014 0.023 -0.432 -0.008 -0.006 -0.003 0.007 0.014 2.058 0.055 -0.008 -0.243 -0.033 0.017 -0.011 0.023 0.055 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 0.000 -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 2174.92194 -201.74897 -209.64589 188.76298 -66.69925 19.75495 Hartree 2513.37506 507.73261 482.54456 99.11798 -51.59718 11.71318 E(xc) -230.18249 -230.82999 -230.76781 0.18862 -0.02119 0.12229 Local -5328.18926 -960.17741 -926.64384 -284.38130 118.67351 -26.35881 n-local 108.88176 106.65949 104.39350 1.34888 0.65987 0.29209 augment -20.35476 -20.07572 -20.89921 0.08210 0.22537 -0.27379 Kinetic 772.55056 789.67606 792.31793 -4.99906 -1.27255 -5.23317 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5278990 -3.2946418 -3.2314741 0.1201911 -0.0314091 0.0167534 in kB -2.6168147 -2.4437965 -2.3969419 0.0891516 -0.0232976 0.0124268 external PRESSURE = -2.4858510 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 ----------------------------------------------------------------------------------------------- 0.539E+02 0.230E+02 -.185E+02 -.539E+02 -.216E+02 0.189E+02 0.288E-01 -.139E+01 -.402E+00 -.169E-03 0.224E-04 0.454E-04 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0.652E+01 0.446E+02 -.142E+02 -.728E+01 -.476E+02 0.138E+02 0.753E+00 0.294E+01 0.367E+00 0.126E-04 0.511E-04 0.329E-04 0.281E+02 0.726E+02 0.400E+02 -.308E+02 -.787E+02 -.427E+02 0.270E+01 0.614E+01 0.272E+01 0.273E-04 0.177E-04 -.967E-05 0.420E+02 -.449E+02 0.408E+01 -.472E+02 0.500E+02 -.319E+01 0.515E+01 -.508E+01 -.879E+00 0.786E-04 -.421E-04 -.277E-04 ----------------------------------------------------------------------------------------------- 0.296E+02 -.430E+01 0.148E+02 -.639E-13 -.924E-13 0.112E-12 -.295E+02 0.431E+01 -.148E+02 -.102E-02 0.313E-03 -.130E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.11314 5.65266 6.25835 0.000042 -0.012579 -0.016528 11.38589 5.78894 6.59120 -0.009826 0.000637 -0.017284 9.10388 5.28025 4.99425 0.007199 -0.051956 -0.018425 5.14646 7.03001 6.49861 0.017128 0.002285 0.011440 2.38671 5.77843 5.96693 0.004467 0.006906 -0.002789 4.78816 4.03116 6.31548 0.006310 0.000944 -0.000034 10.79302 5.58027 4.95623 -0.009773 0.006197 0.006259 12.93339 6.52300 6.91731 -0.003232 0.001866 0.002029 10.41921 5.18148 7.91729 -0.004075 0.000217 0.006447 6.24659 7.25791 5.26458 -0.020802 -0.010633 -0.019309 4.26557 8.22253 6.66178 0.016474 -0.003119 -0.011833 6.02980 6.79964 7.67119 0.012807 -0.003619 0.014110 2.02165 7.22397 5.93370 0.000608 0.008632 -0.007193 1.61863 5.09152 7.04673 -0.002516 -0.001631 0.004171 2.01991 5.14565 4.66360 0.004813 -0.003889 -0.004614 5.72165 3.78114 5.17587 -0.000017 0.000758 -0.004508 3.65010 3.06851 6.22285 -0.003248 0.000914 0.003838 5.53139 3.81595 7.59141 0.008458 0.001375 0.004665 5.89332 7.52253 4.39854 0.036366 -0.014373 0.023395 11.16799 6.81331 4.19851 -0.000122 0.003350 -0.000482 11.40789 4.38528 4.30172 -0.009338 -0.007632 -0.002744 13.60532 6.79545 5.60898 -0.000711 0.001714 -0.003723 13.80870 5.61643 7.72057 -0.003763 -0.006273 0.001242 12.80210 7.81187 7.66423 -0.003621 0.004257 0.003541 9.16941 5.96791 8.13606 -0.007523 0.001490 -0.001661 11.26807 5.31185 9.14423 0.001004 0.000786 0.004309 10.05622 3.74408 7.73765 0.000965 -0.006301 0.000299 8.72521 4.42076 4.60712 -0.001331 0.038227 0.016442 8.38714 5.99311 5.11207 -0.036742 0.041452 0.008942 ----------------------------------------------------------------------------------- total drift: 0.012167 0.016816 -0.014210 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5849307791 eV energy without entropy= -134.6029586836 energy(sigma->0) = -134.59094008 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.195 0.006 3.169 2 0.969 2.198 0.006 3.173 3 0.956 2.251 0.013 3.220 4 0.681 0.970 0.261 1.911 5 0.693 0.988 0.167 1.848 6 0.693 0.993 0.164 1.849 7 0.678 0.982 0.240 1.901 8 0.690 0.992 0.170 1.852 9 0.690 0.987 0.169 1.846 10 1.246 2.939 0.010 4.195 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 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.152 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 0.151 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 0.160 0.004 0.000 0.165 29 0.158 0.004 0.000 0.163 -------------------------------------------------- tot 11.15 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411361. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3194. 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): 147.152 User time (sec): 146.028 System time (sec): 1.124 Elapsed time (sec): 147.630 Maximum memory used (kb): 1198328. Average memory used (kb): N/A Minor page faults: 167272 Major page faults: 0 Voluntary context switches: 4175