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 21:41:06 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 0.298 0.453 0.519- 4 1.73 5 1.76 6 1.76 2 0.737 0.499 0.551- 8 1.74 9 1.75 7 1.76 3 0.586 0.456 0.418- 28 1.01 29 1.03 7 1.70 4 0.366 0.568 0.540- 12 1.48 11 1.49 10 1.67 1 1.73 5 0.183 0.464 0.495- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.343 0.318 0.524- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.697 0.481 0.415- 21 1.49 20 1.50 3 1.70 2 1.76 8 0.840 0.560 0.578- 22 1.50 23 1.50 24 1.50 2 1.74 9 0.672 0.448 0.662- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.439 0.589 0.437- 19 0.96 4 1.67 11 0.308 0.668 0.553- 4 1.49 12 0.426 0.549 0.637- 4 1.48 13 0.159 0.584 0.492- 5 1.49 14 0.132 0.407 0.585- 5 1.49 15 0.159 0.411 0.386- 5 1.49 16 0.405 0.298 0.429- 6 1.49 17 0.267 0.238 0.516- 6 1.49 18 0.393 0.300 0.631- 6 1.49 19 0.417 0.609 0.364- 10 0.96 20 0.722 0.584 0.352- 7 1.50 21 0.739 0.382 0.360- 7 1.49 22 0.885 0.583 0.469- 8 1.50 23 0.898 0.485 0.645- 8 1.50 24 0.831 0.668 0.641- 8 1.50 25 0.589 0.514 0.680- 9 1.49 26 0.729 0.459 0.764- 9 1.50 27 0.648 0.328 0.647- 9 1.49 28 0.560 0.385 0.386- 3 1.01 29 0.537 0.516 0.428- 3 1.03 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) 0.298106040 0.453345560 0.519154130 0.736925960 0.498876960 0.551334330 0.585845540 0.455698550 0.418137320 0.366347180 0.568007640 0.540295150 0.182786440 0.463818180 0.495137890 0.343064830 0.317969990 0.524297100 0.697263280 0.481148680 0.414882430 0.839992440 0.560052840 0.578400120 0.672442420 0.448314740 0.661619090 0.438784510 0.588730390 0.436536770 0.308254100 0.667711720 0.552756490 0.425949070 0.549018640 0.637171670 0.158629410 0.584341000 0.492455680 0.131721070 0.406536820 0.585283590 0.158530570 0.411163700 0.386434790 0.405251900 0.297527740 0.429192850 0.267053390 0.237988000 0.516277900 0.392640530 0.300345200 0.630608730 0.416607520 0.609416430 0.364010640 0.722274840 0.584377660 0.351839900 0.738606810 0.381847650 0.360421250 0.884766570 0.582776740 0.469354630 0.898471280 0.484529920 0.645446650 0.831261050 0.667553280 0.640683870 0.589048820 0.513829860 0.680109990 0.728969020 0.459171020 0.764071840 0.648075980 0.328473250 0.646755960 0.559797650 0.384680560 0.385844080 0.536965730 0.515715610 0.427905740 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) 0.29810604 0.45334556 0.51915413 0.73692596 0.49887696 0.55133433 0.58584554 0.45569855 0.41813732 0.36634718 0.56800764 0.54029515 0.18278644 0.46381818 0.49513789 0.34306483 0.31796999 0.52429710 0.69726328 0.48114868 0.41488243 0.83999244 0.56005284 0.57840012 0.67244242 0.44831474 0.66161909 0.43878451 0.58873039 0.43653677 0.30825410 0.66771172 0.55275649 0.42594907 0.54901864 0.63717167 0.15862941 0.58434100 0.49245568 0.13172107 0.40653682 0.58528359 0.15853057 0.41116370 0.38643479 0.40525190 0.29752774 0.42919285 0.26705339 0.23798800 0.51627790 0.39264053 0.30034520 0.63060873 0.41660752 0.60941643 0.36401064 0.72227484 0.58437766 0.35183990 0.73860681 0.38184765 0.36042125 0.88476657 0.58277674 0.46935463 0.89847128 0.48452992 0.64544665 0.83126105 0.66755328 0.64068387 0.58904882 0.51382986 0.68010999 0.72896902 0.45917102 0.76407184 0.64807598 0.32847325 0.64675596 0.55979765 0.38468056 0.38584408 0.53696573 0.51571561 0.42790574 position of ions in cartesian coordinates (Angst): 4.47159060 5.44014672 6.22984956 11.05388940 5.98652352 6.61601196 8.78768310 5.46838260 5.01764784 5.49520770 6.81609168 6.48354180 2.74179660 5.56581816 5.94165468 5.14597245 3.81563988 6.29156520 10.45894920 5.77378416 4.97858916 12.59988660 6.72063408 6.94080144 10.08663630 5.37977688 7.93942908 6.58176765 7.06476468 5.23844124 4.62381150 8.01254064 6.63307788 6.38923605 6.58822368 7.64606004 2.37944115 7.01209200 5.90946816 1.97581605 4.87844184 7.02340308 2.37795855 4.93396440 4.63721748 6.07877850 3.57033288 5.15031420 4.00580085 2.85585600 6.19533480 5.88960795 3.60414240 7.56730476 6.24911280 7.31299716 4.36812768 10.83412260 7.01253192 4.22207880 11.07910215 4.58217180 4.32505500 13.27149855 6.99332088 5.63225556 13.47706920 5.81435904 7.74535980 12.46891575 8.01063936 7.68820644 8.83573230 6.16595832 8.16131988 10.93453530 5.51005224 9.16886208 9.72113970 3.94167900 7.76107152 8.39696475 4.61616672 4.63012896 8.05448595 6.18858732 5.13486888 -------------------------------------------------------------------------------------------------------- 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 411350. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3183. 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 2426 Maximum index for augmentation-charges 4333 (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) : 0.4074957E+03 (-0.1590278E+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 = 1946.40384614 -Hartree energ DENC = -3458.15022888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86664291 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03695424 eigenvalues EBANDS = -341.25297711 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.49571036 eV energy without entropy = 407.53266460 energy(sigma->0) = 407.50802844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4191284E+03 (-0.3993737E+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 = 1946.40384614 -Hartree energ DENC = -3458.15022888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86664291 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01493133 eigenvalues EBANDS = -760.43323882 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.63266578 eV energy without entropy = -11.64759711 energy(sigma->0) = -11.63764289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1288348E+03 (-0.1281326E+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 = 1946.40384614 -Hartree energ DENC = -3458.15022888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86664291 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01221450 eigenvalues EBANDS = -889.26530231 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.46744610 eV energy without entropy = -140.47966060 energy(sigma->0) = -140.47151760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8440745E+01 (-0.8421569E+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 = 1946.40384614 -Hartree energ DENC = -3458.15022888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86664291 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01741773 eigenvalues EBANDS = -897.71125031 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.90819088 eV energy without entropy = -148.92560861 energy(sigma->0) = -148.91399679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2262516E+00 (-0.2261344E+00) number of electron 63.9999963 magnetization augmentation part 1.0291787 magnetization Broyden mixing: rms(total) = 0.24778E+01 rms(broyden)= 0.24766E+01 rms(prec ) = 0.27909E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3458.15022888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86664291 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01766134 eigenvalues EBANDS = -897.93774551 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.13444246 eV energy without entropy = -149.15210380 energy(sigma->0) = -149.14032957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) : 0.1234659E+02 (-0.3643734E+01) number of electron 63.9999970 magnetization augmentation part 0.5927026 magnetization Broyden mixing: rms(total) = 0.13087E+01 rms(broyden)= 0.13085E+01 rms(prec ) = 0.14019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 1.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3570.97760824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.63214601 PAW double counting = 3170.98531721 -3072.28684368 entropy T*S EENTRO = 0.02005055 eigenvalues EBANDS = -779.21075573 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.78785631 eV energy without entropy = -136.80790686 energy(sigma->0) = -136.79453983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1487861E+01 (-0.4778392E+00) number of electron 63.9999970 magnetization augmentation part 0.4665657 magnetization Broyden mixing: rms(total) = 0.59733E+00 rms(broyden)= 0.59711E+00 rms(prec ) = 0.66007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3297 1.2855 1.3739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3616.22319831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.44006054 PAW double counting = 5342.42096255 -5244.22684932 entropy T*S EENTRO = 0.01856574 eigenvalues EBANDS = -735.77937414 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.29999536 eV energy without entropy = -135.31856110 energy(sigma->0) = -135.30618394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6309066E+00 (-0.9084481E-01) number of electron 63.9999970 magnetization augmentation part 0.4957325 magnetization Broyden mixing: rms(total) = 0.20588E+00 rms(broyden)= 0.20586E+00 rms(prec ) = 0.24809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 2.2189 1.1251 1.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3636.78651546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.26208919 PAW double counting = 6227.98830094 -6129.99235924 entropy T*S EENTRO = 0.01844260 eigenvalues EBANDS = -716.20888434 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.66908873 eV energy without entropy = -134.68753133 energy(sigma->0) = -134.67523626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1635062E+00 (-0.2756471E-01) number of electron 63.9999970 magnetization augmentation part 0.5027181 magnetization Broyden mixing: rms(total) = 0.57317E-01 rms(broyden)= 0.57268E-01 rms(prec ) = 0.95129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 2.2175 1.0472 1.1959 1.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3658.63608332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.75435597 PAW double counting = 6673.98195342 -6576.11922077 entropy T*S EENTRO = 0.01832249 eigenvalues EBANDS = -695.55474787 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50558252 eV energy without entropy = -134.52390500 energy(sigma->0) = -134.51169001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) : 0.2383584E-01 (-0.6076518E-02) number of electron 63.9999970 magnetization augmentation part 0.4954726 magnetization Broyden mixing: rms(total) = 0.39915E-01 rms(broyden)= 0.39897E-01 rms(prec ) = 0.67293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5612 2.2372 2.2372 0.9595 1.1860 1.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3667.39588615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.09117366 PAW double counting = 6679.49105671 -6581.62236206 entropy T*S EENTRO = 0.01855502 eigenvalues EBANDS = -687.11412142 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48174667 eV energy without entropy = -134.50030169 energy(sigma->0) = -134.48793168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9953216E-02 (-0.1133578E-02) number of electron 63.9999970 magnetization augmentation part 0.4960179 magnetization Broyden mixing: rms(total) = 0.16088E-01 rms(broyden)= 0.16084E-01 rms(prec ) = 0.39453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 2.4842 2.4842 0.9930 0.9930 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3673.16116491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21622836 PAW double counting = 6629.86899313 -6531.96005920 entropy T*S EENTRO = 0.01851299 eigenvalues EBANDS = -681.50414140 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47179346 eV energy without entropy = -134.49030645 energy(sigma->0) = -134.47796446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3670628E-02 (-0.6308881E-03) number of electron 63.9999970 magnetization augmentation part 0.4963083 magnetization Broyden mixing: rms(total) = 0.13810E-01 rms(broyden)= 0.13808E-01 rms(prec ) = 0.28564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6055 2.9261 2.6081 0.9499 1.1898 1.1898 1.1874 1.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3678.15572882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.37645680 PAW double counting = 6633.16205466 -6535.24402621 entropy T*S EENTRO = 0.01854786 eigenvalues EBANDS = -676.67526468 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.46812283 eV energy without entropy = -134.48667069 energy(sigma->0) = -134.47430545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 505 total energy-change (2. order) :-0.4654196E-02 (-0.6746926E-03) number of electron 63.9999970 magnetization augmentation part 0.4954007 magnetization Broyden mixing: rms(total) = 0.11026E-01 rms(broyden)= 0.11021E-01 rms(prec ) = 0.17969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7129 3.8943 2.3703 2.2751 1.1627 1.1627 0.9641 0.9369 0.9369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3682.47375200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.43524967 PAW double counting = 6606.23779967 -6508.30425995 entropy T*S EENTRO = 0.01855993 eigenvalues EBANDS = -672.43621192 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47277703 eV energy without entropy = -134.49133696 energy(sigma->0) = -134.47896367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5301469E-02 (-0.2851326E-03) number of electron 63.9999970 magnetization augmentation part 0.4958895 magnetization Broyden mixing: rms(total) = 0.90963E-02 rms(broyden)= 0.90920E-02 rms(prec ) = 0.12760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6598 4.1860 2.3607 2.3607 1.1950 1.1950 0.9596 0.8605 0.9104 0.9104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3684.74760227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.47694289 PAW double counting = 6609.10833644 -6511.17427700 entropy T*S EENTRO = 0.01855552 eigenvalues EBANDS = -670.20987166 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47807850 eV energy without entropy = -134.49663402 energy(sigma->0) = -134.48426367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4214847E-02 (-0.1684598E-03) number of electron 63.9999970 magnetization augmentation part 0.4966022 magnetization Broyden mixing: rms(total) = 0.45158E-02 rms(broyden)= 0.45106E-02 rms(prec ) = 0.75712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7425 5.0026 2.3612 2.3612 1.2054 1.2054 1.1562 1.0115 1.0115 1.0551 1.0551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3685.17687601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.46992374 PAW double counting = 6609.52651189 -6511.59533290 entropy T*S EENTRO = 0.01856096 eigenvalues EBANDS = -669.77491858 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48229334 eV energy without entropy = -134.50085430 energy(sigma->0) = -134.48848033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.4489622E-02 (-0.6158614E-04) number of electron 63.9999970 magnetization augmentation part 0.4964135 magnetization Broyden mixing: rms(total) = 0.44196E-02 rms(broyden)= 0.44176E-02 rms(prec ) = 0.62428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7719 5.5935 2.7276 2.3410 1.2352 1.2352 1.3204 1.2041 0.9182 0.9182 0.9989 0.9989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3685.50970033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45948073 PAW double counting = 6613.81384588 -6515.88361036 entropy T*S EENTRO = 0.01853811 eigenvalues EBANDS = -669.43517456 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48678296 eV energy without entropy = -134.50532107 energy(sigma->0) = -134.49296233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2295260E-02 (-0.1226559E-04) number of electron 63.9999970 magnetization augmentation part 0.4965400 magnetization Broyden mixing: rms(total) = 0.38479E-02 rms(broyden)= 0.38477E-02 rms(prec ) = 0.52084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8929 6.6727 3.0109 2.1634 2.1634 1.0776 1.0776 1.2167 1.2167 1.0394 0.9350 1.0708 1.0708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3685.64096210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45091537 PAW double counting = 6613.43030773 -6515.49991234 entropy T*S EENTRO = 0.01855459 eigenvalues EBANDS = -669.29781904 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48907822 eV energy without entropy = -134.50763281 energy(sigma->0) = -134.49526309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2654796E-02 (-0.4353035E-04) number of electron 63.9999970 magnetization augmentation part 0.4965434 magnetization Broyden mixing: rms(total) = 0.16116E-02 rms(broyden)= 0.16096E-02 rms(prec ) = 0.24338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9084 7.0253 3.5740 2.3533 2.3533 1.1555 1.1555 1.1957 1.1957 0.9886 0.9886 1.0132 0.9267 0.8835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3685.74827478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44518944 PAW double counting = 6613.97105825 -6516.03995519 entropy T*S EENTRO = 0.01856936 eigenvalues EBANDS = -669.18815767 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49173302 eV energy without entropy = -134.51030238 energy(sigma->0) = -134.49792281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8945863E-03 (-0.1298734E-04) number of electron 63.9999970 magnetization augmentation part 0.4963172 magnetization Broyden mixing: rms(total) = 0.13890E-02 rms(broyden)= 0.13875E-02 rms(prec ) = 0.18403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8663 7.4268 3.5943 2.3543 2.3543 1.1287 1.1287 1.1181 1.1181 0.9821 0.9821 1.0496 1.0253 1.0253 0.8402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3685.79792732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44501861 PAW double counting = 6615.84979820 -6517.91987667 entropy T*S EENTRO = 0.01855027 eigenvalues EBANDS = -669.13802827 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49262761 eV energy without entropy = -134.51117788 energy(sigma->0) = -134.49881103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.3443401E-03 (-0.2963591E-05) number of electron 63.9999970 magnetization augmentation part 0.4960916 magnetization Broyden mixing: rms(total) = 0.13839E-02 rms(broyden)= 0.13836E-02 rms(prec ) = 0.17589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9188 7.6921 3.9405 2.4069 2.4069 2.0107 1.1042 1.1042 1.1996 1.1996 0.9278 0.9278 1.1221 0.9011 0.9192 0.9192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3685.84455499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44673480 PAW double counting = 6615.68651185 -6517.75669660 entropy T*S EENTRO = 0.01855294 eigenvalues EBANDS = -669.09335752 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49297195 eV energy without entropy = -134.51152488 energy(sigma->0) = -134.49915626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.5667222E-03 (-0.4260376E-05) number of electron 63.9999970 magnetization augmentation part 0.4961099 magnetization Broyden mixing: rms(total) = 0.68208E-03 rms(broyden)= 0.68168E-03 rms(prec ) = 0.87746E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9999 8.3455 4.8846 2.8063 2.4708 2.1613 1.0931 1.0931 0.9575 0.9575 1.2582 1.1516 1.1516 0.9849 0.9849 0.9269 0.7706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3685.85289418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44658515 PAW double counting = 6613.86081546 -6515.93051641 entropy T*S EENTRO = 0.01856021 eigenvalues EBANDS = -669.08592647 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49353867 eV energy without entropy = -134.51209888 energy(sigma->0) = -134.49972541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) :-0.1313894E-03 (-0.1779459E-05) number of electron 63.9999970 magnetization augmentation part 0.4962772 magnetization Broyden mixing: rms(total) = 0.41902E-03 rms(broyden)= 0.41856E-03 rms(prec ) = 0.51638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9825 8.3971 5.1906 2.9081 2.3989 1.9084 1.0539 1.0539 1.3699 1.3699 0.9824 0.9824 1.1552 1.1552 0.9413 0.9413 0.9990 0.8945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3685.83242592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44541039 PAW double counting = 6613.55637005 -6515.62592925 entropy T*S EENTRO = 0.01855516 eigenvalues EBANDS = -669.10548806 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49367006 eV energy without entropy = -134.51222522 energy(sigma->0) = -134.49985511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 329 total energy-change (2. order) :-0.6457516E-04 (-0.5254715E-06) number of electron 63.9999970 magnetization augmentation part 0.4962850 magnetization Broyden mixing: rms(total) = 0.22149E-03 rms(broyden)= 0.22134E-03 rms(prec ) = 0.28246E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0516 8.7556 5.6660 3.3223 2.4711 2.0379 2.0379 1.5222 1.0615 1.0615 0.9789 0.9789 1.1403 1.1403 1.0274 1.0274 0.9444 0.8775 0.8775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3685.83900646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44573825 PAW double counting = 6614.15953456 -6516.22925099 entropy T*S EENTRO = 0.01855192 eigenvalues EBANDS = -669.09913949 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49373463 eV energy without entropy = -134.51228656 energy(sigma->0) = -134.49991861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.4305189E-04 (-0.3807270E-06) number of electron 63.9999970 magnetization augmentation part 0.4962540 magnetization Broyden mixing: rms(total) = 0.22150E-03 rms(broyden)= 0.22138E-03 rms(prec ) = 0.25447E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0480 8.9047 6.0421 3.4924 2.5608 2.2735 1.7258 1.0466 1.0466 1.3922 1.3922 1.1629 1.1629 0.9849 0.9849 1.1172 0.9371 0.9371 0.9264 0.8209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3685.84120351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44578734 PAW double counting = 6614.33465817 -6516.40434255 entropy T*S EENTRO = 0.01855148 eigenvalues EBANDS = -669.09706619 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49377769 eV energy without entropy = -134.51232917 energy(sigma->0) = -134.49996151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.8499234E-05 (-0.9119822E-07) number of electron 63.9999970 magnetization augmentation part 0.4962540 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.40384614 -Hartree energ DENC = -3685.84093504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44565514 PAW double counting = 6614.24831942 -6516.31791602 entropy T*S EENTRO = 0.01855243 eigenvalues EBANDS = -669.09729968 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49378619 eV energy without entropy = -134.51233861 energy(sigma->0) = -134.49997033 -------------------------------------------------------------------------------------------------------- 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 -72.5233 2 -71.7581 3 -71.7451 4 -93.4753 5 -93.0681 6 -93.1521 7 -92.4903 8 -92.5437 9 -92.4907 10 -80.5655 11 -40.3298 12 -40.2579 13 -40.2823 14 -40.1426 15 -40.1526 16 -40.2779 17 -40.3978 18 -40.2726 19 -44.9263 20 -39.4626 21 -39.4506 22 -39.7972 23 -39.6952 24 -39.6705 25 -39.6161 26 -39.6614 27 -39.6529 28 -42.6147 29 -42.0262 E-fermi : -4.8795 XC(G=0): -1.8552 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2.00000 3 -20.0454 2.00000 4 -19.3678 2.00000 5 -13.8662 2.00000 6 -13.1235 2.00000 7 -12.5908 2.00000 8 -12.5475 2.00000 9 -12.3893 2.00000 10 -11.4104 2.00000 11 -11.0547 2.00000 12 -10.7590 2.00000 13 -9.5386 2.00000 14 -9.3066 2.00000 15 -9.1926 2.00000 16 -8.8143 2.00000 17 -8.7294 2.00000 18 -8.3784 2.00000 19 -8.2140 2.00000 20 -8.0232 2.00000 21 -7.8361 2.00000 22 -7.7065 2.00000 23 -7.5499 2.00000 24 -7.4465 2.00000 25 -7.2205 2.00000 26 -7.0841 2.00000 27 -7.0391 2.00000 28 -6.9673 2.00000 29 -6.8311 2.00000 30 -5.9622 2.00000 31 -5.2452 2.02669 32 -5.0367 1.97288 33 -0.6731 -0.00000 34 -0.3386 -0.00000 35 0.0472 -0.00000 36 0.1565 -0.00000 37 0.2693 -0.00000 38 0.4364 -0.00000 39 0.5113 0.00000 40 0.5857 0.00000 41 0.7199 0.00000 42 0.8266 0.00000 43 0.8635 0.00000 44 0.9355 0.00000 45 0.9782 0.00000 46 1.0243 0.00000 47 1.0861 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, 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0.010 -0.008 0.005 -0.007 -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 2191.99819 -118.53447 -127.06182 194.42591 -70.67939 35.16185 Hartree 2514.92770 596.71894 574.20294 110.99575 -54.74925 27.76795 E(xc) -230.30655 -231.06638 -231.04892 0.07745 -0.01381 0.10331 Local -5346.78457 -1133.53864 -1099.78617 -301.23123 125.57237 -58.06667 n-local 109.12578 106.57334 104.31781 1.81098 0.60712 0.49693 augment -20.35309 -20.00741 -20.92975 0.02623 0.23521 -0.28660 Kinetic 774.41721 791.59637 791.90770 -6.69301 -0.92671 -5.31129 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.5060509 -2.7889629 -2.9289184 -0.5878985 0.0455301 -0.1345198 in kB -1.1171114 -2.0687098 -2.1725216 -0.4360730 0.0337719 -0.0997799 external PRESSURE = -1.7861143 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 ----------------------------------------------------------------------------------------------- 0.742E+02 0.271E+02 -.193E+02 -.744E+02 -.260E+02 0.194E+02 0.959E-01 -.117E+01 -.105E+00 -.288E-03 0.135E-03 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0.160E-03 0.323E+01 0.453E+02 -.155E+02 -.398E+01 -.483E+02 0.151E+02 0.751E+00 0.293E+01 0.369E+00 -.268E-04 -.886E-04 0.999E-04 0.233E+02 0.748E+02 0.431E+02 -.261E+02 -.810E+02 -.458E+02 0.281E+01 0.609E+01 0.272E+01 -.150E-03 -.252E-03 -.192E-03 0.229E+02 -.368E+02 0.749E+01 -.273E+02 0.413E+02 -.673E+01 0.486E+01 -.474E+01 -.804E+00 -.315E-03 0.231E-03 -.498E-04 ----------------------------------------------------------------------------------------------- 0.239E+02 -.232E+01 0.149E+02 -.355E-14 0.782E-13 -.977E-13 -.239E+02 0.231E+01 -.149E+02 -.261E-03 0.681E-03 -.127E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.47159 5.44015 6.22985 -0.045802 -0.063349 -0.001934 11.05389 5.98652 6.61601 0.001583 0.005660 -0.022675 8.78768 5.46838 5.01765 -0.287588 0.079913 0.040377 5.49521 6.81609 6.48354 -0.113148 0.043966 0.061165 2.74180 5.56582 5.94165 0.002507 0.006829 -0.005339 5.14597 3.81564 6.29157 -0.001285 0.010254 -0.001540 10.45895 5.77378 4.97859 0.292705 -0.007199 -0.023526 12.59989 6.72063 6.94080 0.001106 0.001918 -0.005007 10.08664 5.37978 7.93943 0.015316 -0.001905 -0.001914 6.58177 7.06476 5.23844 -0.241193 0.231834 0.286176 4.62381 8.01254 6.63308 -0.028918 0.022890 0.024759 6.38924 6.58822 7.64606 0.013075 0.002724 -0.002059 2.37944 7.01209 5.90947 0.003208 0.003584 -0.006674 1.97582 4.87844 7.02340 0.002609 0.003076 -0.004533 2.37796 4.93396 4.63722 0.004619 -0.004695 0.002522 6.07878 3.57033 5.15031 -0.012125 -0.007877 -0.003871 4.00580 2.85586 6.19533 0.000748 0.005289 0.007144 5.88961 3.60414 7.56730 0.001762 -0.001741 0.001257 6.24911 7.31300 4.36813 -0.160563 0.115889 -0.296490 10.83412 7.01253 4.22208 -0.002576 -0.030251 0.025143 11.07910 4.58217 4.32506 0.076129 -0.008625 -0.020167 13.27150 6.99332 5.63226 -0.000915 0.004742 0.005195 13.47707 5.81436 7.74536 -0.000766 0.007430 -0.005975 12.46892 8.01064 7.68821 0.006295 -0.006913 0.001151 8.83573 6.16596 8.16132 0.016407 -0.010469 0.005248 10.93454 5.51005 9.16886 -0.011929 -0.003984 -0.004232 9.72114 3.94168 7.76107 -0.000926 0.006653 0.011911 8.39696 4.61617 4.63013 0.080828 -0.086578 -0.021259 8.05449 6.18859 5.13487 0.388837 -0.319062 -0.044853 ----------------------------------------------------------------------------------- total drift: 0.004115 -0.006281 -0.014938 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4937861854 eV energy without entropy= -134.5123386137 energy(sigma->0) = -134.49997033 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.968 2.195 0.006 3.169 2 0.969 2.198 0.006 3.174 3 0.960 2.254 0.012 3.226 4 0.682 0.972 0.260 1.915 5 0.693 0.987 0.166 1.846 6 0.693 0.991 0.163 1.848 7 0.679 0.988 0.245 1.912 8 0.690 0.992 0.170 1.852 9 0.690 0.986 0.170 1.846 10 1.245 2.958 0.010 4.213 11 0.152 0.001 0.000 0.152 12 0.151 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 0.156 0.006 0.000 0.162 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.153 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 0.161 0.004 0.000 0.165 29 0.151 0.004 0.000 0.156 -------------------------------------------------- tot 11.15 15.55 1.21 27.90 total amount of memory used by VASP MPI-rank0 411350. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3183. 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): 147.316 User time (sec): 146.232 System time (sec): 1.084 Elapsed time (sec): 147.475 Maximum memory used (kb): 1203352. Average memory used (kb): N/A Minor page faults: 160151 Major page faults: 0 Voluntary context switches: 3162