vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 22:12:15 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 0.280 0.467 0.521- 4 1.74 5 1.76 6 1.76 2 0.754 0.486 0.550- 8 1.74 9 1.75 7 1.75 3 0.601 0.444 0.417- 28 1.02 29 1.02 7 1.72 4 0.349 0.581 0.541- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.165 0.477 0.497- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.325 0.331 0.526- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.714 0.469 0.414- 21 1.49 20 1.50 3 1.72 2 1.75 8 0.857 0.548 0.577- 23 1.49 22 1.50 24 1.50 2 1.74 9 0.689 0.436 0.660- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.422 0.601 0.438- 19 0.97 4 1.67 11 0.290 0.681 0.555- 4 1.49 12 0.408 0.562 0.639- 4 1.49 13 0.141 0.598 0.494- 5 1.49 14 0.114 0.420 0.587- 5 1.49 15 0.141 0.424 0.388- 5 1.49 16 0.387 0.311 0.431- 6 1.49 17 0.249 0.251 0.518- 6 1.49 18 0.375 0.314 0.632- 6 1.49 19 0.399 0.623 0.366- 10 0.97 20 0.739 0.572 0.350- 7 1.50 21 0.755 0.370 0.359- 7 1.49 22 0.901 0.570 0.468- 8 1.50 23 0.915 0.472 0.644- 8 1.49 24 0.848 0.655 0.639- 8 1.50 25 0.606 0.501 0.679- 9 1.49 26 0.746 0.447 0.762- 9 1.50 27 0.665 0.316 0.645- 9 1.49 28 0.576 0.373 0.384- 3 1.02 29 0.554 0.503 0.426- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.280122440 0.466570810 0.520977240 0.753570760 0.486471840 0.549774980 0.601455360 0.444115500 0.416675930 0.348969330 0.581318680 0.541182950 0.164994900 0.477217120 0.496743130 0.325152690 0.331424960 0.525773460 0.714014550 0.469080710 0.413563700 0.856708090 0.547675090 0.576890860 0.689061630 0.435951220 0.660215160 0.422241980 0.600566670 0.438196730 0.290355820 0.680796550 0.554568870 0.407982930 0.562223700 0.638755330 0.140703350 0.597693600 0.493915540 0.113790140 0.419918230 0.586703190 0.140606230 0.424433400 0.388137530 0.387353570 0.310663950 0.430749410 0.249260040 0.251278230 0.518041940 0.374710060 0.313600260 0.632088550 0.398814570 0.622551310 0.365972610 0.739003760 0.571854600 0.350423090 0.755070330 0.369567450 0.358960300 0.901474010 0.570415520 0.467882770 0.915084630 0.472147850 0.643849210 0.847948350 0.655065770 0.639173990 0.605727200 0.501438770 0.678514710 0.745625580 0.446764630 0.762486470 0.664866080 0.316154560 0.645314320 0.576246430 0.372513660 0.384441620 0.553519150 0.503493700 0.426446960 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) 0.28012244 0.46657081 0.52097724 0.75357076 0.48647184 0.54977498 0.60145536 0.44411550 0.41667593 0.34896933 0.58131868 0.54118295 0.16499490 0.47721712 0.49674313 0.32515269 0.33142496 0.52577346 0.71401455 0.46908071 0.41356370 0.85670809 0.54767509 0.57689086 0.68906163 0.43595122 0.66021516 0.42224198 0.60056667 0.43819673 0.29035582 0.68079655 0.55456887 0.40798293 0.56222370 0.63875533 0.14070335 0.59769360 0.49391554 0.11379014 0.41991823 0.58670319 0.14060623 0.42443340 0.38813753 0.38735357 0.31066395 0.43074941 0.24926004 0.25127823 0.51804194 0.37471006 0.31360026 0.63208855 0.39881457 0.62255131 0.36597261 0.73900376 0.57185460 0.35042309 0.75507033 0.36956745 0.35896030 0.90147401 0.57041552 0.46788277 0.91508463 0.47214785 0.64384921 0.84794835 0.65506577 0.63917399 0.60572720 0.50143877 0.67851471 0.74562558 0.44676463 0.76248647 0.66486608 0.31615456 0.64531432 0.57624643 0.37251366 0.38444162 0.55351915 0.50349370 0.42644696 position of ions in cartesian coordinates (Angst): 4.20183660 5.59884972 6.25172688 11.30356140 5.83766208 6.59729976 9.02183040 5.32938600 5.00011116 5.23453995 6.97582416 6.49419540 2.47492350 5.72660544 5.96091756 4.87729035 3.97709952 6.30928152 10.71021825 5.62896852 4.96276440 12.85062135 6.57210108 6.92269032 10.33592445 5.23141464 7.92258192 6.33362970 7.20680004 5.25836076 4.35533730 8.16955860 6.65482644 6.11974395 6.74668440 7.66506396 2.11055025 7.17232320 5.92698648 1.70685210 5.03901876 7.04043828 2.10909345 5.09320080 4.65765036 5.81030355 3.72796740 5.16899292 3.73890060 3.01533876 6.21650328 5.62065090 3.76320312 7.58506260 5.98221855 7.47061572 4.39167132 11.08505640 6.86225520 4.20507708 11.32605495 4.43480940 4.30752360 13.52211015 6.84498624 5.61459324 13.72626945 5.66577420 7.72619052 12.71922525 7.86078924 7.67008788 9.08590800 6.01726524 8.14217652 11.18438370 5.36117556 9.14983764 9.97299120 3.79385472 7.74377184 8.64369645 4.47016392 4.61329944 8.30278725 6.04192440 5.11736352 -------------------------------------------------------------------------------------------------------- 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 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. 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 2435 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) : 0.4045259E+03 (-0.1590970E+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 = 1799.22910246 -Hartree energ DENC = -3312.77096389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53892944 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01994733 eigenvalues EBANDS = -342.11658689 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.52591533 eV energy without entropy = 404.54586266 energy(sigma->0) = 404.53256444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4176213E+03 (-0.3988047E+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 = 1799.22910246 -Hartree energ DENC = -3312.77096389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53892944 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00289947 eigenvalues EBANDS = -759.76074466 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.09539563 eV energy without entropy = -13.09829510 energy(sigma->0) = -13.09636212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1271327E+03 (-0.1264838E+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 = 1799.22910246 -Hartree energ DENC = -3312.77096389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53892944 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01481211 eigenvalues EBANDS = -886.90538574 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.22812408 eV energy without entropy = -140.24293619 energy(sigma->0) = -140.23306145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8759709E+01 (-0.8740387E+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 = 1799.22910246 -Hartree energ DENC = -3312.77096389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53892944 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01942129 eigenvalues EBANDS = -895.66970404 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98783320 eV energy without entropy = -149.00725449 energy(sigma->0) = -148.99430696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2414452E+00 (-0.2413301E+00) number of electron 63.9999989 magnetization augmentation part 1.0279688 magnetization Broyden mixing: rms(total) = 0.24772E+01 rms(broyden)= 0.24761E+01 rms(prec ) = 0.27910E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3312.77096389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53892944 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01972916 eigenvalues EBANDS = -895.91145715 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.22927844 eV energy without entropy = -149.24900760 energy(sigma->0) = -149.23585482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1237501E+02 (-0.3728870E+01) number of electron 63.9999988 magnetization augmentation part 0.5838134 magnetization Broyden mixing: rms(total) = 0.13077E+01 rms(broyden)= 0.13075E+01 rms(prec ) = 0.14001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 1.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3426.17571278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.37933785 PAW double counting = 3165.27771789 -3066.57686894 entropy T*S EENTRO = 0.02576436 eigenvalues EBANDS = -776.65960235 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.85427009 eV energy without entropy = -136.88003444 energy(sigma->0) = -136.86285820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1459461E+01 (-0.4733815E+00) number of electron 63.9999988 magnetization augmentation part 0.4622164 magnetization Broyden mixing: rms(total) = 0.60030E+00 rms(broyden)= 0.60010E+00 rms(prec ) = 0.66268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 1.2512 1.4039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3470.30758214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.13838255 PAW double counting = 5301.76204284 -5203.54385430 entropy T*S EENTRO = 0.02242037 eigenvalues EBANDS = -734.34131213 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.39480892 eV energy without entropy = -135.41722929 energy(sigma->0) = -135.40228237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6295565E+00 (-0.9302302E-01) number of electron 63.9999988 magnetization augmentation part 0.4932922 magnetization Broyden mixing: rms(total) = 0.20874E+00 rms(broyden)= 0.20872E+00 rms(prec ) = 0.24948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4849 2.2262 1.1142 1.1142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3491.00936058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.00040396 PAW double counting = 6197.23134602 -6099.21439478 entropy T*S EENTRO = 0.01954369 eigenvalues EBANDS = -714.66788462 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.76525241 eV energy without entropy = -134.78479611 energy(sigma->0) = -134.77176698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1562836E+00 (-0.2857801E-01) number of electron 63.9999989 magnetization augmentation part 0.4985481 magnetization Broyden mixing: rms(total) = 0.59471E-01 rms(broyden)= 0.59425E-01 rms(prec ) = 0.95342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 2.2095 1.1548 1.1548 0.9784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3512.47892007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.49482835 PAW double counting = 6658.30343784 -6560.42379934 entropy T*S EENTRO = 0.01828731 eigenvalues EBANDS = -694.39789681 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60896884 eV energy without entropy = -134.62725615 energy(sigma->0) = -134.61506461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1986674E-01 (-0.4845000E-02) number of electron 63.9999989 magnetization augmentation part 0.4926181 magnetization Broyden mixing: rms(total) = 0.40262E-01 rms(broyden)= 0.40244E-01 rms(prec ) = 0.68630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 2.0126 2.0126 0.9582 1.1704 1.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3519.55383894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.76802737 PAW double counting = 6656.03120852 -6558.14406768 entropy T*S EENTRO = 0.01774957 eigenvalues EBANDS = -687.58327484 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58910211 eV energy without entropy = -134.60685168 energy(sigma->0) = -134.59501863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.9513555E-02 (-0.9788499E-03) number of electron 63.9999989 magnetization augmentation part 0.4920748 magnetization Broyden mixing: rms(total) = 0.16934E-01 rms(broyden)= 0.16928E-01 rms(prec ) = 0.42734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5417 2.4935 2.4935 1.0055 1.0055 1.1260 1.1260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3525.15568679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.91621733 PAW double counting = 6617.23747913 -6519.31636217 entropy T*S EENTRO = 0.01887749 eigenvalues EBANDS = -682.15520742 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57958855 eV energy without entropy = -134.59846604 energy(sigma->0) = -134.58588105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.5403486E-02 (-0.7670167E-03) number of electron 63.9999989 magnetization augmentation part 0.4920042 magnetization Broyden mixing: rms(total) = 0.12823E-01 rms(broyden)= 0.12821E-01 rms(prec ) = 0.27828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6131 2.9939 2.5639 0.9567 1.2196 1.2196 1.1689 1.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3531.62646887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.11889922 PAW double counting = 6604.98382270 -6507.04542681 entropy T*S EENTRO = 0.01876912 eigenvalues EBANDS = -675.89887432 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57418507 eV energy without entropy = -134.59295419 energy(sigma->0) = -134.58044144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4631370E-02 (-0.6297022E-03) number of electron 63.9999989 magnetization augmentation part 0.4914442 magnetization Broyden mixing: rms(total) = 0.10252E-01 rms(broyden)= 0.10247E-01 rms(prec ) = 0.17352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6971 3.6694 2.3269 2.3269 0.9594 1.0855 1.0855 1.0616 1.0616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3535.84844050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17506527 PAW double counting = 6579.85483499 -6481.90363925 entropy T*S EENTRO = 0.01796372 eigenvalues EBANDS = -671.74969455 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57881644 eV energy without entropy = -134.59678015 energy(sigma->0) = -134.58480434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6337168E-02 (-0.2393344E-03) number of electron 63.9999989 magnetization augmentation part 0.4921499 magnetization Broyden mixing: rms(total) = 0.50056E-02 rms(broyden)= 0.50026E-02 rms(prec ) = 0.89713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8361 5.0533 2.6352 2.2529 1.2329 1.2329 0.9828 0.9828 1.0761 1.0761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3538.13049990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21098328 PAW double counting = 6585.32194774 -6487.37126216 entropy T*S EENTRO = 0.01844324 eigenvalues EBANDS = -669.50985969 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58515360 eV energy without entropy = -134.60359684 energy(sigma->0) = -134.59130135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4463000E-02 (-0.1122677E-03) number of electron 63.9999989 magnetization augmentation part 0.4925037 magnetization Broyden mixing: rms(total) = 0.47277E-02 rms(broyden)= 0.47253E-02 rms(prec ) = 0.70297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7820 5.4893 2.5798 2.2788 1.2085 1.2085 0.9710 1.0282 1.0282 1.0138 1.0138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3538.90367442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20365922 PAW double counting = 6581.50661087 -6483.55545627 entropy T*S EENTRO = 0.01869094 eigenvalues EBANDS = -668.73454084 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58961660 eV energy without entropy = -134.60830754 energy(sigma->0) = -134.59584692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3294008E-02 (-0.3101711E-04) number of electron 63.9999989 magnetization augmentation part 0.4923028 magnetization Broyden mixing: rms(total) = 0.23129E-02 rms(broyden)= 0.23121E-02 rms(prec ) = 0.43443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9635 6.5836 3.0583 2.2493 2.1977 1.2531 1.2531 1.0513 1.0513 1.0594 0.9208 0.9208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3539.01500800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19655577 PAW double counting = 6585.76742359 -6487.81670029 entropy T*S EENTRO = 0.01846878 eigenvalues EBANDS = -668.61874435 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59291061 eV energy without entropy = -134.61137939 energy(sigma->0) = -134.59906687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4119571E-02 (-0.5440017E-04) number of electron 63.9999989 magnetization augmentation part 0.4920606 magnetization Broyden mixing: rms(total) = 0.19504E-02 rms(broyden)= 0.19495E-02 rms(prec ) = 0.27798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9790 7.1876 3.4691 2.3543 2.3543 1.0069 1.0069 1.1771 1.1771 0.9362 1.0286 1.0252 1.0252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3539.18632526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18553598 PAW double counting = 6590.01805080 -6492.06832351 entropy T*S EENTRO = 0.01840283 eigenvalues EBANDS = -668.43946492 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59703018 eV energy without entropy = -134.61543301 energy(sigma->0) = -134.60316446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.9703188E-03 (-0.6259756E-05) number of electron 63.9999989 magnetization augmentation part 0.4918869 magnetization Broyden mixing: rms(total) = 0.16442E-02 rms(broyden)= 0.16439E-02 rms(prec ) = 0.21989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0194 7.7292 3.5002 2.3572 2.3572 1.5785 1.0669 1.0669 1.2212 1.2212 1.3379 0.9470 0.9470 0.9219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3539.25637530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18558587 PAW double counting = 6589.61002872 -6491.66083841 entropy T*S EENTRO = 0.01846917 eigenvalues EBANDS = -668.36996443 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59800050 eV energy without entropy = -134.61646967 energy(sigma->0) = -134.60415689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.9303626E-03 (-0.1308889E-04) number of electron 63.9999989 magnetization augmentation part 0.4920232 magnetization Broyden mixing: rms(total) = 0.12739E-02 rms(broyden)= 0.12731E-02 rms(prec ) = 0.15792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0538 8.0199 4.2134 2.5945 2.4827 1.9255 1.0468 1.0468 1.1973 1.1973 1.1680 0.9447 0.9447 0.9863 0.9863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3539.25751435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18449613 PAW double counting = 6585.88542197 -6487.93564433 entropy T*S EENTRO = 0.01855742 eigenvalues EBANDS = -668.36934161 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59893086 eV energy without entropy = -134.61748829 energy(sigma->0) = -134.60511667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.2907326E-03 (-0.2287121E-05) number of electron 63.9999989 magnetization augmentation part 0.4920834 magnetization Broyden mixing: rms(total) = 0.94491E-03 rms(broyden)= 0.94474E-03 rms(prec ) = 0.11020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0358 8.0896 4.6757 2.7316 2.4027 1.9240 1.1169 1.1169 1.1421 1.1421 1.2454 1.2454 0.9521 0.9521 0.9673 0.8331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3539.25755002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18419157 PAW double counting = 6585.95006146 -6488.00001040 entropy T*S EENTRO = 0.01850938 eigenvalues EBANDS = -668.36951747 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59922160 eV energy without entropy = -134.61773098 energy(sigma->0) = -134.60539139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.8713131E-04 (-0.1727842E-05) number of electron 63.9999989 magnetization augmentation part 0.4920829 magnetization Broyden mixing: rms(total) = 0.38964E-03 rms(broyden)= 0.38901E-03 rms(prec ) = 0.49597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0703 8.3410 5.2548 2.8418 2.4095 1.8487 1.4576 1.4576 1.1378 1.1378 1.0954 1.0954 1.0838 1.0838 0.9224 0.9783 0.9783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3539.26268701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18435862 PAW double counting = 6586.33401611 -6488.38384243 entropy T*S EENTRO = 0.01847714 eigenvalues EBANDS = -668.36472504 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59930873 eV energy without entropy = -134.61778587 energy(sigma->0) = -134.60546778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7668236E-04 (-0.3492310E-06) number of electron 63.9999989 magnetization augmentation part 0.4920458 magnetization Broyden mixing: rms(total) = 0.14125E-03 rms(broyden)= 0.14111E-03 rms(prec ) = 0.21380E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0834 8.7262 5.6202 3.0909 2.5048 2.0342 1.1363 1.1363 1.4323 1.4323 1.0791 1.0791 1.1760 1.1760 1.0454 0.9431 0.9024 0.9024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3539.26937407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18454899 PAW double counting = 6586.63852467 -6488.68853114 entropy T*S EENTRO = 0.01848209 eigenvalues EBANDS = -668.35812985 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59938541 eV energy without entropy = -134.61786750 energy(sigma->0) = -134.60554611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3497315E-04 (-0.2458260E-06) number of electron 63.9999989 magnetization augmentation part 0.4920131 magnetization Broyden mixing: rms(total) = 0.15497E-03 rms(broyden)= 0.15489E-03 rms(prec ) = 0.18901E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0634 8.6924 5.8644 3.1527 2.5468 2.1709 1.2287 1.2287 1.3200 1.3200 1.1180 1.1180 1.2828 1.2828 0.9716 0.9716 0.9916 0.9403 0.9403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3539.27382317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18465149 PAW double counting = 6586.66873899 -6488.71874634 entropy T*S EENTRO = 0.01848414 eigenvalues EBANDS = -668.35381937 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59942038 eV energy without entropy = -134.61790452 energy(sigma->0) = -134.60558176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1395044E-04 (-0.8668328E-07) number of electron 63.9999989 magnetization augmentation part 0.4920215 magnetization Broyden mixing: rms(total) = 0.80892E-04 rms(broyden)= 0.80860E-04 rms(prec ) = 0.10468E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1412 8.9241 6.4223 3.5460 2.7886 2.4840 1.7729 1.5022 1.5022 1.1656 1.1656 1.1027 1.1027 1.1701 1.1701 1.1938 0.9256 0.9256 0.9091 0.9091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3539.26982356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18438786 PAW double counting = 6586.54866058 -6488.59859595 entropy T*S EENTRO = 0.01848788 eigenvalues EBANDS = -668.35764503 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59943433 eV energy without entropy = -134.61792222 energy(sigma->0) = -134.60559696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 312 total energy-change (2. order) :-0.1337685E-04 (-0.1329043E-06) number of electron 63.9999989 magnetization augmentation part 0.4920446 magnetization Broyden mixing: rms(total) = 0.14522E-03 rms(broyden)= 0.14519E-03 rms(prec ) = 0.16415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1117 9.0920 6.4852 3.8303 2.7711 2.4592 1.9272 1.1445 1.1445 1.4407 1.4407 1.1213 1.1213 1.1862 1.1862 1.0547 0.9318 0.9837 0.9837 0.9649 0.9649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3539.27117120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18432850 PAW double counting = 6586.66010932 -6488.71006469 entropy T*S EENTRO = 0.01848557 eigenvalues EBANDS = -668.35622911 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59944771 eV energy without entropy = -134.61793328 energy(sigma->0) = -134.60560957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.1224057E-05 (-0.2978397E-07) number of electron 63.9999989 magnetization augmentation part 0.4920446 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1799.22910246 -Hartree energ DENC = -3539.27418881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18446417 PAW double counting = 6586.72201412 -6488.77203940 entropy T*S EENTRO = 0.01848675 eigenvalues EBANDS = -668.35327965 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59944893 eV energy without entropy = -134.61793569 energy(sigma->0) = -134.60561119 -------------------------------------------------------------------------------------------------------- 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 -72.4299 2 -71.8759 3 -72.0449 4 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0.003 -0.001 -0.007 -3.433 1.647 0.026 0.005 -0.012 -0.003 0.001 0.004 -0.017 0.026 2.359 0.014 0.023 -0.432 -0.008 -0.006 -0.002 0.005 0.014 2.058 0.055 -0.009 -0.243 -0.033 0.018 -0.012 0.023 0.055 2.350 -0.006 -0.033 -0.430 0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.002 0.002 -0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010 -0.007 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2179.63630 -186.63945 -193.76968 185.36962 -67.46723 23.28159 Hartree 2515.55611 523.64005 500.08035 97.40235 -52.23929 15.17528 E(xc) -230.19140 -230.84851 -230.79493 0.17313 -0.02011 0.11958 Local -5335.12770 -991.28802 -959.93356 -279.19511 120.03559 -33.38084 n-local 108.90170 106.64006 104.39315 1.39267 0.64128 0.34405 augment -20.35644 -20.06554 -20.89940 0.07684 0.22765 -0.27616 Kinetic 772.64182 789.86202 792.26977 -5.12049 -1.20387 -5.22770 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.4703053 -3.2300897 -3.1850088 0.0989959 -0.0259841 0.0358004 in kB -2.5740947 -2.3959150 -2.3624764 0.0734301 -0.0192737 0.0265549 external PRESSURE = -2.4441620 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 ----------------------------------------------------------------------------------------------- 0.589E+02 0.237E+02 -.187E+02 -.589E+02 -.224E+02 0.190E+02 0.517E-01 -.133E+01 -.354E+00 -.105E-03 0.203E-04 0.215E-04 -.548E+02 -.957E+01 -.280E+02 0.541E+02 0.100E+02 0.268E+02 0.777E+00 -.445E+00 0.124E+01 0.141E-03 0.151E-05 0.656E-04 0.252E+02 0.430E+02 0.666E+02 -.191E+02 -.427E+02 -.600E+02 -.612E+01 -.275E+00 -.657E+01 -.197E-04 0.852E-05 -.120E-03 0.296E+02 -.953E+02 -.101E+03 -.303E+02 0.963E+02 0.103E+03 0.659E+00 -.108E+01 -.253E+01 -.351E-03 -.760E-04 0.167E-03 0.119E+03 -.351E+01 0.200E+02 -.122E+03 0.394E+01 -.204E+02 0.249E+01 -.421E+00 0.381E+00 0.653E-04 0.249E-05 0.286E-04 -.107E+02 0.139E+03 -.138E+02 0.113E+02 -.141E+03 0.140E+02 -.576E+00 0.211E+01 -.241E+00 -.119E-03 0.415E-04 0.196E-04 -.717E+02 0.148E+01 0.120E+03 0.714E+02 -.186E+01 -.122E+03 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----------------------------------------------------------------------------------- 4.20184 5.59885 6.25173 0.002433 -0.005769 -0.012005 11.30356 5.83766 6.59730 -0.006330 0.000756 -0.012647 9.02183 5.32939 5.00011 0.014810 -0.023251 -0.006486 5.23454 6.97582 6.49420 0.012185 -0.002079 0.005403 2.47492 5.72661 5.96092 0.002456 0.004744 -0.001131 4.87729 3.97710 6.30928 0.002423 -0.002193 -0.000182 10.71022 5.62897 4.96276 -0.014570 0.004749 -0.000665 12.85062 6.57210 6.92269 0.002248 0.001252 -0.002240 10.33592 5.23141 7.92258 -0.003870 -0.003175 0.007075 6.33363 7.20680 5.25836 -0.019823 -0.008647 -0.004752 4.35534 8.16956 6.65483 0.012139 -0.002570 -0.008023 6.11974 6.74668 7.66506 0.013578 -0.006020 0.014605 2.11055 7.17232 5.92699 0.001840 0.007760 -0.006025 1.70685 5.03902 7.04044 -0.006255 0.002125 0.005188 2.10909 5.09320 4.65765 0.002617 -0.001230 -0.004773 5.81030 3.72797 5.16899 -0.002269 -0.000222 -0.004243 3.73890 3.01534 6.21650 -0.005559 -0.003872 0.003371 5.62065 3.76320 7.58506 0.009190 0.000755 0.004982 5.98222 7.47062 4.39167 0.023888 -0.006396 0.012983 11.08506 6.86226 4.20508 0.001826 0.006309 -0.000320 11.32605 4.43481 4.30752 -0.004012 -0.007985 -0.002458 13.52211 6.84499 5.61459 -0.000222 0.002654 -0.006369 13.72627 5.66577 7.72619 0.000630 -0.005742 0.000037 12.71923 7.86079 7.67009 -0.002692 0.005124 0.003645 9.08591 6.01727 8.14218 -0.007372 0.003301 -0.002495 11.18438 5.36118 9.14984 0.001383 0.002803 0.006553 9.97299 3.79385 7.74377 -0.001007 -0.005479 -0.000459 8.64370 4.47016 4.61330 -0.003829 0.012910 0.006652 8.30279 6.04192 5.11736 -0.025834 0.029387 0.004778 ----------------------------------------------------------------------------------- total drift: 0.022200 0.001730 -0.004250 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5994489348 eV energy without entropy= -134.6179356887 energy(sigma->0) = -134.60561119 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 3.174 3 0.957 2.251 0.013 3.220 4 0.681 0.969 0.260 1.911 5 0.693 0.988 0.167 1.847 6 0.693 0.993 0.164 1.849 7 0.678 0.982 0.241 1.902 8 0.690 0.992 0.170 1.852 9 0.690 0.987 0.169 1.847 10 1.246 2.940 0.010 4.197 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.151 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.157 0.004 0.000 0.162 -------------------------------------------------- tot 11.15 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. 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): 150.007 User time (sec): 148.427 System time (sec): 1.580 Elapsed time (sec): 150.315 Maximum memory used (kb): 1202664. Average memory used (kb): N/A Minor page faults: 163738 Major page faults: 0 Voluntary context switches: 4796