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 21:32:32 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 0.251 0.488 0.523- 4 1.74 5 1.76 6 1.76 2 0.781 0.466 0.547- 8 1.74 9 1.75 7 1.75 3 0.629 0.424 0.414- 28 1.02 29 1.02 7 1.71 4 0.319 0.603 0.544- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.135 0.499 0.499- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.296 0.353 0.528- 18 1.49 16 1.49 17 1.49 1 1.76 7 0.742 0.449 0.411- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.884 0.527 0.574- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.717 0.415 0.658- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.392 0.623 0.441- 19 0.97 4 1.67 11 0.261 0.703 0.557- 4 1.49 12 0.379 0.584 0.641- 4 1.49 13 0.111 0.620 0.497- 5 1.49 14 0.084 0.442 0.590- 5 1.49 15 0.111 0.446 0.391- 5 1.49 16 0.358 0.333 0.433- 6 1.49 17 0.220 0.273 0.520- 6 1.49 18 0.345 0.336 0.635- 6 1.49 19 0.369 0.645 0.368- 10 0.97 20 0.767 0.552 0.348- 7 1.50 21 0.783 0.349 0.357- 7 1.50 22 0.929 0.550 0.465- 8 1.50 23 0.943 0.452 0.642- 8 1.50 24 0.876 0.635 0.637- 8 1.50 25 0.633 0.481 0.676- 9 1.49 26 0.773 0.426 0.760- 9 1.50 27 0.692 0.296 0.643- 9 1.49 28 0.604 0.352 0.382- 3 1.02 29 0.581 0.483 0.424- 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) 0.250578430 0.488410560 0.523410650 0.781184750 0.466013140 0.547298600 0.629183390 0.423504280 0.414257900 0.319236000 0.603288440 0.544023680 0.135393890 0.498956210 0.499377240 0.295579080 0.353221550 0.528477830 0.741657860 0.448599530 0.410979350 0.884335410 0.527248290 0.574482460 0.716677580 0.415474740 0.657788710 0.392234410 0.622944080 0.440826340 0.260759810 0.702880300 0.557022600 0.378506330 0.584154470 0.641487340 0.111149180 0.619521440 0.496700340 0.084239410 0.441682000 0.589545010 0.111056300 0.446334640 0.390648230 0.357814580 0.332708400 0.433431750 0.219570670 0.273122660 0.520489960 0.345190320 0.335506430 0.634872520 0.369176720 0.644500420 0.368330720 0.766561540 0.551558850 0.347881520 0.782817930 0.348988900 0.356505170 0.929068340 0.549943720 0.465389220 0.942770560 0.451693190 0.641511490 0.875547870 0.634747830 0.636733460 0.633324380 0.481029940 0.676137760 0.773287800 0.426358560 0.760126210 0.692381550 0.295637410 0.642771750 0.604014710 0.351945500 0.381915170 0.581135140 0.482992840 0.423997590 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) 0.25057843 0.48841056 0.52341065 0.78118475 0.46601314 0.54729860 0.62918339 0.42350428 0.41425790 0.31923600 0.60328844 0.54402368 0.13539389 0.49895621 0.49937724 0.29557908 0.35322155 0.52847783 0.74165786 0.44859953 0.41097935 0.88433541 0.52724829 0.57448246 0.71667758 0.41547474 0.65778871 0.39223441 0.62294408 0.44082634 0.26075981 0.70288030 0.55702260 0.37850633 0.58415447 0.64148734 0.11114918 0.61952144 0.49670034 0.08423941 0.44168200 0.58954501 0.11105630 0.44633464 0.39064823 0.35781458 0.33270840 0.43343175 0.21957067 0.27312266 0.52048996 0.34519032 0.33550643 0.63487252 0.36917672 0.64450042 0.36833072 0.76656154 0.55155885 0.34788152 0.78281793 0.34898890 0.35650517 0.92906834 0.54994372 0.46538922 0.94277056 0.45169319 0.64151149 0.87554787 0.63474783 0.63673346 0.63332438 0.48102994 0.67613776 0.77328780 0.42635856 0.76012621 0.69238155 0.29563741 0.64277175 0.60401471 0.35194550 0.38191517 0.58113514 0.48299284 0.42399759 position of ions in cartesian coordinates (Angst): 3.75867645 5.86092672 6.28092780 11.71777125 5.59215768 6.56758320 9.43775085 5.08205136 4.97109480 4.78854000 7.23946128 6.52828416 2.03090835 5.98747452 5.99252688 4.43368620 4.23865860 6.34173396 11.12486790 5.38319436 4.93175220 13.26503115 6.32697948 6.89378952 10.75016370 4.98569688 7.89346452 5.88351615 7.47532896 5.28991608 3.91139715 8.43456360 6.68427120 5.67759495 7.00985364 7.69784808 1.66723770 7.43425728 5.96040408 1.26359115 5.30018400 7.07454012 1.66584450 5.35601568 4.68777876 5.36721870 3.99250080 5.20118100 3.29356005 3.27747192 6.24587952 5.17785480 4.02607716 7.61847024 5.53765080 7.73400504 4.41996864 11.49842310 6.61870620 4.17457824 11.74226895 4.18786680 4.27806204 13.93602510 6.59932464 5.58467064 14.14155840 5.42031828 7.69813788 13.13321805 7.61697396 7.64080152 9.49986570 5.77235928 8.11365312 11.59931700 5.11630272 9.12151452 10.38572325 3.54764892 7.71326100 9.06022065 4.22334600 4.58298204 8.71702710 5.79591408 5.08797108 -------------------------------------------------------------------------------------------------------- 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 411360. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3193. 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 2442 Maximum index for augmentation-charges 4339 (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) : 0.4129112E+03 (-0.1581768E+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 = 1679.89725526 -Hartree energ DENC = -3193.65793753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56260514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00303244 eigenvalues EBANDS = -333.55302971 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 412.91124228 eV energy without entropy = 412.91427472 energy(sigma->0) = 412.91225309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4228953E+03 (-0.4055414E+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 = 1679.89725526 -Hartree energ DENC = -3193.65793753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56260514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01402373 eigenvalues EBANDS = -756.46534590 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.98401775 eV energy without entropy = -9.99804148 energy(sigma->0) = -9.98869233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1303069E+03 (-0.1295931E+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 = 1679.89725526 -Hartree energ DENC = -3193.65793753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56260514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01198399 eigenvalues EBANDS = -886.77015737 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.29086895 eV energy without entropy = -140.30285295 energy(sigma->0) = -140.29486362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8613363E+01 (-0.8594335E+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 = 1679.89725526 -Hartree energ DENC = -3193.65793753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56260514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01616538 eigenvalues EBANDS = -895.38770162 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.90423181 eV energy without entropy = -148.92039719 energy(sigma->0) = -148.90962027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2337697E+00 (-0.2336624E+00) number of electron 64.0000066 magnetization augmentation part 1.0311577 magnetization Broyden mixing: rms(total) = 0.24778E+01 rms(broyden)= 0.24766E+01 rms(prec ) = 0.27923E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3193.65793753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56260514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01642921 eigenvalues EBANDS = -895.62173511 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.13800147 eV energy without entropy = -149.15443069 energy(sigma->0) = -149.14347788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1243886E+02 (-0.3773090E+01) number of electron 64.0000060 magnetization augmentation part 0.5856137 magnetization Broyden mixing: rms(total) = 0.13097E+01 rms(broyden)= 0.13095E+01 rms(prec ) = 0.14018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2649 1.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3307.63265176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.40426941 PAW double counting = 3163.00176668 -3064.30296620 entropy T*S EENTRO = 0.02518466 eigenvalues EBANDS = -775.73799144 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.69914195 eV energy without entropy = -136.72432661 energy(sigma->0) = -136.70753684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1423544E+01 (-0.4945126E+00) number of electron 64.0000060 magnetization augmentation part 0.4592367 magnetization Broyden mixing: rms(total) = 0.60357E+00 rms(broyden)= 0.60336E+00 rms(prec ) = 0.66599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 1.3243 1.3243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3352.02019721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.14261612 PAW double counting = 5302.37739447 -5204.15955517 entropy T*S EENTRO = 0.02240818 eigenvalues EBANDS = -733.18151153 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.27559844 eV energy without entropy = -135.29800663 energy(sigma->0) = -135.28306784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.6318430E+00 (-0.9144305E-01) number of electron 64.0000059 magnetization augmentation part 0.4905744 magnetization Broyden mixing: rms(total) = 0.20971E+00 rms(broyden)= 0.20969E+00 rms(prec ) = 0.25031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 2.2293 1.1193 1.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3372.26216458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96063612 PAW double counting = 6183.51855664 -6085.49204633 entropy T*S EENTRO = 0.01890362 eigenvalues EBANDS = -713.93088762 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.64375545 eV energy without entropy = -134.66265907 energy(sigma->0) = -134.65005665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1581815E+00 (-0.2948030E-01) number of electron 64.0000058 magnetization augmentation part 0.4964161 magnetization Broyden mixing: rms(total) = 0.59081E-01 rms(broyden)= 0.59033E-01 rms(prec ) = 0.94117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 2.2094 1.1705 1.1705 1.0174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3394.14578261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.48258868 PAW double counting = 6643.99563139 -6546.10648765 entropy T*S EENTRO = 0.01620692 eigenvalues EBANDS = -693.27097733 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48557390 eV energy without entropy = -134.50178082 energy(sigma->0) = -134.49097620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.2019776E-01 (-0.5739084E-02) number of electron 64.0000058 magnetization augmentation part 0.4898288 magnetization Broyden mixing: rms(total) = 0.39352E-01 rms(broyden)= 0.39335E-01 rms(prec ) = 0.65953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4874 2.0575 2.0575 0.9644 1.1787 1.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3401.92201921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.78482337 PAW double counting = 6640.54034179 -6542.64308883 entropy T*S EENTRO = 0.01433150 eigenvalues EBANDS = -685.78301147 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.46537614 eV energy without entropy = -134.47970764 energy(sigma->0) = -134.47015331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.7379270E-02 (-0.1014157E-02) number of electron 64.0000058 magnetization augmentation part 0.4895063 magnetization Broyden mixing: rms(total) = 0.18348E-01 rms(broyden)= 0.18345E-01 rms(prec ) = 0.41982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 2.3986 2.3986 1.0410 1.0410 1.1369 1.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3406.95353332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.91505048 PAW double counting = 6599.95591738 -6502.02489359 entropy T*S EENTRO = 0.01449249 eigenvalues EBANDS = -680.90827701 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.45799687 eV energy without entropy = -134.47248936 energy(sigma->0) = -134.46282770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3510784E-02 (-0.6930444E-03) number of electron 64.0000058 magnetization augmentation part 0.4898500 magnetization Broyden mixing: rms(total) = 0.12060E-01 rms(broyden)= 0.12058E-01 rms(prec ) = 0.27571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6004 3.0270 2.5020 0.9227 1.1820 1.1820 1.1935 1.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3412.78204160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.10467324 PAW double counting = 6590.99406069 -6493.04965731 entropy T*S EENTRO = 0.01459729 eigenvalues EBANDS = -675.27936509 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.45448609 eV energy without entropy = -134.46908338 energy(sigma->0) = -134.45935185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2946923E-02 (-0.3051952E-03) number of electron 64.0000058 magnetization augmentation part 0.4899517 magnetization Broyden mixing: rms(total) = 0.86005E-02 rms(broyden)= 0.85989E-02 rms(prec ) = 0.17392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7836 4.0879 2.3658 2.3658 1.1320 1.1320 0.9661 1.1096 1.1096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3416.55175716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16153998 PAW double counting = 6567.02356181 -6469.06505274 entropy T*S EENTRO = 0.01419502 eigenvalues EBANDS = -671.58316662 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.45743301 eV energy without entropy = -134.47162803 energy(sigma->0) = -134.46216469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.8072648E-02 (-0.2724239E-03) number of electron 64.0000058 magnetization augmentation part 0.4902218 magnetization Broyden mixing: rms(total) = 0.48611E-02 rms(broyden)= 0.48596E-02 rms(prec ) = 0.82601E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8304 4.8516 2.6403 2.3286 1.1528 1.1528 1.2134 1.2134 0.9605 0.9605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3419.83915996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20826547 PAW double counting = 6571.49857113 -6473.53892253 entropy T*S EENTRO = 0.01387207 eigenvalues EBANDS = -668.35137855 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.46550566 eV energy without entropy = -134.47937773 energy(sigma->0) = -134.47012969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4981483E-02 (-0.7212389E-04) number of electron 64.0000058 magnetization augmentation part 0.4911654 magnetization Broyden mixing: rms(total) = 0.42397E-02 rms(broyden)= 0.42384E-02 rms(prec ) = 0.62897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8678 5.5616 2.7242 2.2275 1.8320 1.1381 1.1381 1.2237 1.0078 1.0078 0.8174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.22336484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19156719 PAW double counting = 6568.91660375 -6470.95739723 entropy T*S EENTRO = 0.01412448 eigenvalues EBANDS = -667.95526719 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47048714 eV energy without entropy = -134.48461162 energy(sigma->0) = -134.47519530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4311359E-02 (-0.5362144E-04) number of electron 64.0000058 magnetization augmentation part 0.4907068 magnetization Broyden mixing: rms(total) = 0.29010E-02 rms(broyden)= 0.28999E-02 rms(prec ) = 0.41811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9451 6.5899 2.9765 2.2476 1.9302 1.3085 1.3085 1.1211 1.1211 0.9319 0.9319 0.9293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.56721361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18715673 PAW double counting = 6574.41086629 -6476.45393587 entropy T*S EENTRO = 0.01432595 eigenvalues EBANDS = -667.60924470 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47479850 eV energy without entropy = -134.48912445 energy(sigma->0) = -134.47957382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1529385E-02 (-0.1547959E-04) number of electron 64.0000058 magnetization augmentation part 0.4905401 magnetization Broyden mixing: rms(total) = 0.12103E-02 rms(broyden)= 0.12098E-02 rms(prec ) = 0.23199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0062 7.1285 3.4255 2.4831 2.1740 1.1279 1.1279 1.3420 1.3420 1.1834 0.9570 0.8915 0.8915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.61235128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18236466 PAW double counting = 6576.61314932 -6478.65594252 entropy T*S EENTRO = 0.01412453 eigenvalues EBANDS = -667.56091930 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47632789 eV energy without entropy = -134.49045242 energy(sigma->0) = -134.48103607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1737740E-02 (-0.2262119E-04) number of electron 64.0000058 magnetization augmentation part 0.4904045 magnetization Broyden mixing: rms(total) = 0.17976E-02 rms(broyden)= 0.17969E-02 rms(prec ) = 0.22530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9745 7.5225 3.6494 2.3812 2.3812 1.0842 1.0842 1.2452 1.2452 1.3054 1.1026 0.9260 0.8710 0.8710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.69988504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18165947 PAW double counting = 6577.97223663 -6480.01530245 entropy T*S EENTRO = 0.01409618 eigenvalues EBANDS = -667.47411712 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47806563 eV energy without entropy = -134.49216181 energy(sigma->0) = -134.48276435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3315081E-03 (-0.1685165E-05) number of electron 64.0000058 magnetization augmentation part 0.4903699 magnetization Broyden mixing: rms(total) = 0.11933E-02 rms(broyden)= 0.11932E-02 rms(prec ) = 0.15564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0601 8.1094 3.8985 2.5278 2.5278 1.6754 1.6754 1.1534 1.1534 1.1677 1.1677 0.9397 0.9397 0.9531 0.9531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.70166897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18053622 PAW double counting = 6576.71138621 -6478.75447790 entropy T*S EENTRO = 0.01417596 eigenvalues EBANDS = -667.47159535 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47839714 eV energy without entropy = -134.49257310 energy(sigma->0) = -134.48312246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.5662625E-03 (-0.1246958E-04) number of electron 64.0000058 magnetization augmentation part 0.4905367 magnetization Broyden mixing: rms(total) = 0.13144E-02 rms(broyden)= 0.13138E-02 rms(prec ) = 0.15383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0380 8.3716 4.5245 2.7912 2.3647 1.8979 1.1283 1.1283 1.2553 1.2553 1.0576 1.0576 1.0122 1.0122 0.9107 0.8016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.68810211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17935230 PAW double counting = 6574.39407421 -6476.43684548 entropy T*S EENTRO = 0.01428468 eigenvalues EBANDS = -667.48497369 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47896340 eV energy without entropy = -134.49324808 energy(sigma->0) = -134.48372496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.6106973E-04 (-0.1720448E-05) number of electron 64.0000058 magnetization augmentation part 0.4905222 magnetization Broyden mixing: rms(total) = 0.77121E-03 rms(broyden)= 0.77102E-03 rms(prec ) = 0.89558E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0062 8.4516 4.7096 2.8260 2.5489 1.9687 1.0654 1.0654 1.2830 1.2830 1.1073 1.1073 1.0290 1.0290 0.9027 0.8610 0.8610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.69218498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17955792 PAW double counting = 6574.90578675 -6476.94844196 entropy T*S EENTRO = 0.01421765 eigenvalues EBANDS = -667.48120654 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47902447 eV energy without entropy = -134.49324211 energy(sigma->0) = -134.48376368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 329 total energy-change (2. order) :-0.6610534E-04 (-0.1145672E-05) number of electron 64.0000058 magnetization augmentation part 0.4905347 magnetization Broyden mixing: rms(total) = 0.34179E-03 rms(broyden)= 0.34159E-03 rms(prec ) = 0.40831E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0645 8.6399 5.3676 2.8608 2.5507 2.1017 2.1017 1.1570 1.1570 1.0916 1.0916 1.1660 1.1660 1.1033 0.9235 0.9235 0.9009 0.7939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.68538601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17906373 PAW double counting = 6574.63131800 -6476.67374419 entropy T*S EENTRO = 0.01418797 eigenvalues EBANDS = -667.48777677 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47909057 eV energy without entropy = -134.49327855 energy(sigma->0) = -134.48381990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4960188E-04 (-0.5129673E-06) number of electron 64.0000058 magnetization augmentation part 0.4905149 magnetization Broyden mixing: rms(total) = 0.18569E-03 rms(broyden)= 0.18553E-03 rms(prec ) = 0.21758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0530 8.8180 5.9026 3.2261 2.4899 2.1633 1.9375 1.0952 1.0952 1.3191 1.0856 1.0856 1.1294 1.1294 0.8911 0.8911 0.9288 0.8833 0.8833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.69310684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17938028 PAW double counting = 6575.17936059 -6477.22190277 entropy T*S EENTRO = 0.01417113 eigenvalues EBANDS = -667.48028926 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47914018 eV energy without entropy = -134.49331130 energy(sigma->0) = -134.48386389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1283516E-04 (-0.2480176E-06) number of electron 64.0000058 magnetization augmentation part 0.4904890 magnetization Broyden mixing: rms(total) = 0.25352E-03 rms(broyden)= 0.25347E-03 rms(prec ) = 0.28684E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0775 8.9472 6.0484 3.4340 2.5623 2.2947 1.7503 1.7503 1.1918 1.1918 1.1058 1.1058 1.1975 1.1975 1.2202 0.9635 0.9635 0.8541 0.8473 0.8473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.70011088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17972426 PAW double counting = 6575.26150201 -6477.30408945 entropy T*S EENTRO = 0.01416601 eigenvalues EBANDS = -667.47359166 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47915301 eV energy without entropy = -134.49331902 energy(sigma->0) = -134.48387502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.1032811E-04 (-0.1247676E-06) number of electron 64.0000058 magnetization augmentation part 0.4904822 magnetization Broyden mixing: rms(total) = 0.11231E-03 rms(broyden)= 0.11226E-03 rms(prec ) = 0.12496E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0756 9.0608 6.3494 3.7410 2.6782 2.3274 1.7422 1.5628 1.5628 1.1913 1.1913 1.2766 1.2766 1.0828 1.0828 0.9823 0.9823 0.9170 0.8629 0.8629 0.7780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.70300805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17978095 PAW double counting = 6575.16980876 -6477.21247860 entropy T*S EENTRO = 0.01418813 eigenvalues EBANDS = -667.47070125 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47916334 eV energy without entropy = -134.49335147 energy(sigma->0) = -134.48389272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.4138321E-05 (-0.1030730E-06) number of electron 64.0000058 magnetization augmentation part 0.4904822 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.70083543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17964179 PAW double counting = 6575.26532535 -6477.30800936 entropy T*S EENTRO = 0.01419276 eigenvalues EBANDS = -667.47272929 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47916748 eV energy without entropy = -134.49336024 energy(sigma->0) = -134.48389840 -------------------------------------------------------------------------------------------------------- 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 -72.3276 2 -71.9370 3 -72.2595 4 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1.30924 0.64712 0.29436 augment -20.33416 -20.09380 -20.92382 0.07143 0.21991 -0.26854 Kinetic 773.04787 789.53347 791.89387 -4.99865 -1.43842 -5.27613 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0202963 -3.5856059 -3.4989877 0.2556666 0.0440093 -0.0617621 in kB -2.2403010 -2.6596188 -2.5953698 0.1896404 0.0326439 -0.0458120 external PRESSURE = -2.4984299 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 ----------------------------------------------------------------------------------------------- 0.344E+02 0.216E+02 -.166E+02 -.345E+02 -.202E+02 0.168E+02 0.352E-01 -.140E+01 -.106E+00 -.561E-04 -.136E-04 0.481E-04 -.319E+02 -.782E+01 -.267E+02 0.311E+02 0.833E+01 0.255E+02 0.723E+00 -.496E+00 0.112E+01 0.412E-05 0.188E-06 0.825E-04 0.618E+02 0.341E+02 0.592E+02 -.553E+02 -.343E+02 -.525E+02 -.679E+01 0.258E+00 -.668E+01 0.384E-03 0.104E-03 0.103E-03 0.923E+01 -.920E+02 -.992E+02 -.978E+01 0.932E+02 0.101E+03 0.664E+00 -.114E+01 -.227E+01 0.226E-03 0.273E-03 -.472E-04 0.963E+02 -.619E+01 0.228E+02 -.987E+02 0.651E+01 -.230E+02 0.249E+01 -.334E+00 0.212E+00 -.294E-03 0.229E-04 -.164E-04 -.271E+02 0.134E+03 -.127E+02 0.277E+02 -.136E+03 0.128E+02 -.606E+00 0.206E+01 -.129E+00 0.809E-04 -.283E-03 0.585E-04 -.528E+02 0.161E+01 0.119E+03 0.528E+02 -.188E+01 -.121E+03 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----------------------------------------------------------------------------------- 3.75868 5.86093 6.28093 -0.001511 -0.032124 0.032267 11.71777 5.59216 6.56758 -0.044764 0.014542 -0.070224 9.43775 5.08205 4.97109 -0.225515 0.068512 0.003475 4.78854 7.23946 6.52828 0.116294 0.036907 -0.195294 2.03091 5.98747 5.99253 0.074394 -0.012113 0.010308 4.43369 4.23866 6.34173 -0.023426 0.059773 -0.030872 11.12487 5.38319 4.93175 0.135231 0.076216 0.031508 13.26503 6.32698 6.89379 -0.067155 -0.043343 0.113631 10.75016 4.98570 7.89346 0.004139 -0.017761 0.041056 5.88352 7.47533 5.28992 -0.035659 -0.030029 0.081531 3.91140 8.43456 6.68427 -0.017552 -0.005868 0.039273 5.67759 7.00985 7.69785 -0.006897 -0.006027 0.014832 1.66724 7.43426 5.96040 0.008257 -0.002716 -0.002363 1.26359 5.30018 7.07454 0.110911 0.014360 -0.054707 1.66584 5.35602 4.68778 -0.006516 -0.001075 -0.002830 5.36722 3.99250 5.20118 0.004760 -0.014529 0.005564 3.29356 3.27747 6.24588 0.015136 -0.000931 0.016089 5.17785 4.02608 7.61847 0.000612 -0.006907 -0.001585 5.53765 7.73401 4.41997 -0.005386 -0.013687 0.032685 11.49842 6.61871 4.17458 -0.010839 -0.025812 0.006960 11.74227 4.18787 4.27806 -0.038126 0.004361 -0.000204 13.93603 6.59932 5.58467 0.011005 -0.007679 -0.010845 14.14156 5.42032 7.69814 -0.131200 0.033032 -0.009577 13.13322 7.61697 7.64080 0.001690 0.001758 -0.018781 9.49987 5.77236 8.11365 0.002897 0.000117 -0.015253 11.59932 5.11630 9.12151 -0.010752 -0.002660 -0.013467 10.38572 3.54765 7.71326 0.008325 0.013517 0.003100 9.06022 4.22335 4.58298 -0.024133 0.009764 0.005108 8.71703 5.79591 5.08797 0.155779 -0.109599 -0.011387 ----------------------------------------------------------------------------------- total drift: -0.003028 0.027361 -0.000452 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4791674777 eV energy without entropy= -134.4933602399 energy(sigma->0) = -134.48389840 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.194 0.006 3.169 2 0.969 2.198 0.006 3.173 3 0.956 2.249 0.013 3.218 4 0.680 0.968 0.261 1.910 5 0.694 0.987 0.167 1.848 6 0.692 0.992 0.164 1.848 7 0.679 0.982 0.240 1.900 8 0.692 0.991 0.170 1.852 9 0.690 0.986 0.169 1.845 10 1.246 2.938 0.010 4.194 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 0.161 20 0.151 0.001 0.000 0.152 21 0.151 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.150 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 11.15 15.51 1.21 27.86 total amount of memory used by VASP MPI-rank0 411360. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3193. 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): 36.623 User time (sec): 35.180 System time (sec): 1.443 Elapsed time (sec): 36.803 Maximum memory used (kb): 1191308. Average memory used (kb): N/A Minor page faults: 170885 Major page faults: 0 Voluntary context switches: 1290