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 21:51:30 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 0.466 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 1.01 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 1.50 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- 20 1.50 21 1.50 3 1.72 2 1.75 8 0.857 0.548 0.577- 23 1.49 24 1.50 22 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 1.50 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 1.50 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 0.763- 9 1.50 27 0.665 0.316 0.645- 9 1.49 28 0.576 0.372 0.384- 3 1.01 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) 0.280133330 0.466482730 0.520905970 0.753561890 0.486479980 0.549718750 0.601497750 0.444018870 0.416686170 0.348938230 0.581347090 0.541159520 0.165004810 0.477153180 0.496768270 0.325164000 0.331371250 0.525791580 0.714037990 0.469123810 0.413548460 0.856717740 0.547695800 0.576944300 0.689037170 0.435936240 0.660253770 0.422031000 0.600811400 0.438190750 0.290336720 0.680893620 0.554502550 0.408047490 0.562223540 0.638807760 0.140737580 0.597589330 0.493999660 0.113836810 0.419827080 0.586789230 0.140633350 0.424404400 0.388065620 0.387393970 0.310713870 0.430783980 0.249235860 0.251241870 0.517942980 0.374747140 0.313580040 0.632157530 0.398785090 0.622545140 0.365880880 0.738955990 0.571919450 0.350391820 0.755132700 0.369515060 0.358961030 0.901447680 0.570414770 0.467877230 0.915094960 0.472186070 0.643898680 0.847931060 0.655129560 0.639172370 0.605722010 0.501462580 0.678561070 0.745627730 0.446796310 0.762519550 0.664806410 0.316162260 0.645277030 0.576320820 0.372481160 0.384414410 0.553516670 0.503461910 0.426449650 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) 0.28013333 0.46648273 0.52090597 0.75356189 0.48647998 0.54971875 0.60149775 0.44401887 0.41668617 0.34893823 0.58134709 0.54115952 0.16500481 0.47715318 0.49676827 0.32516400 0.33137125 0.52579158 0.71403799 0.46912381 0.41354846 0.85671774 0.54769580 0.57694430 0.68903717 0.43593624 0.66025377 0.42203100 0.60081140 0.43819075 0.29033672 0.68089362 0.55450255 0.40804749 0.56222354 0.63880776 0.14073758 0.59758933 0.49399966 0.11383681 0.41982708 0.58678923 0.14063335 0.42440440 0.38806562 0.38739397 0.31071387 0.43078398 0.24923586 0.25124187 0.51794298 0.37474714 0.31358004 0.63215753 0.39878509 0.62254514 0.36588088 0.73895599 0.57191945 0.35039182 0.75513270 0.36951506 0.35896103 0.90144768 0.57041477 0.46787723 0.91509496 0.47218607 0.64389868 0.84793106 0.65512956 0.63917237 0.60572201 0.50146258 0.67856107 0.74562773 0.44679631 0.76251955 0.66480641 0.31616226 0.64527703 0.57632082 0.37248116 0.38441441 0.55351667 0.50346191 0.42644965 position of ions in cartesian coordinates (Angst): 4.20199995 5.59779276 6.25087164 11.30342835 5.83775976 6.59662500 9.02246625 5.32822644 5.00023404 5.23407345 6.97616508 6.49391424 2.47507215 5.72583816 5.96121924 4.87746000 3.97645500 6.30949896 10.71056985 5.62948572 4.96258152 12.85076610 6.57234960 6.92333160 10.33555755 5.23123488 7.92304524 6.33046500 7.20973680 5.25828900 4.35505080 8.17072344 6.65403060 6.12071235 6.74668248 7.66569312 2.11106370 7.17107196 5.92799592 1.70755215 5.03792496 7.04147076 2.10950025 5.09285280 4.65678744 5.81090955 3.72856644 5.16940776 3.73853790 3.01490244 6.21531576 5.62120710 3.76296048 7.58589036 5.98177635 7.47054168 4.39057056 11.08433985 6.86303340 4.20470184 11.32699050 4.43418072 4.30753236 13.52171520 6.84497724 5.61452676 13.72642440 5.66623284 7.72678416 12.71896590 7.86155472 7.67006844 9.08583015 6.01755096 8.14273284 11.18441595 5.36155572 9.15023460 9.97209615 3.79394712 7.74332436 8.64481230 4.46977392 4.61297292 8.30275005 6.04154292 5.11739580 -------------------------------------------------------------------------------------------------------- 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 2434 Maximum index for augmentation-charges 4332 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4044949E+03 (-0.1590959E+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 = 1798.55754458 -Hartree energ DENC = -3312.12812441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53506092 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02004808 eigenvalues EBANDS = -342.11492751 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.49488704 eV energy without entropy = 404.51493512 energy(sigma->0) = 404.50156973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4176030E+03 (-0.3987815E+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 = 1798.55754458 -Hartree energ DENC = -3312.12812441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53506092 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00289952 eigenvalues EBANDS = -759.74090474 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.10814258 eV energy without entropy = -13.11104211 energy(sigma->0) = -13.10910909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1271195E+03 (-0.1264713E+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 = 1798.55754458 -Hartree energ DENC = -3312.12812441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53506092 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01483087 eigenvalues EBANDS = -886.87233464 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.22764113 eV energy without entropy = -140.24247200 energy(sigma->0) = -140.23258476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8758426E+01 (-0.8739189E+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 = 1798.55754458 -Hartree energ DENC = -3312.12812441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53506092 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01954803 eigenvalues EBANDS = -895.63547773 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98606707 eV energy without entropy = -149.00561510 energy(sigma->0) = -148.99258308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2413949E+00 (-0.2412798E+00) number of electron 63.9999988 magnetization augmentation part 1.0285273 magnetization Broyden mixing: rms(total) = 0.24770E+01 rms(broyden)= 0.24758E+01 rms(prec ) = 0.27908E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3312.12812441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53506092 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01985750 eigenvalues EBANDS = -895.87718214 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.22746201 eV energy without entropy = -149.24731951 energy(sigma->0) = -149.23408117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1237669E+02 (-0.3730899E+01) number of electron 63.9999988 magnetization augmentation part 0.5845363 magnetization Broyden mixing: rms(total) = 0.13075E+01 rms(broyden)= 0.13073E+01 rms(prec ) = 0.13999E+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 = 1798.55754458 -Hartree energ DENC = -3425.55047661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.37547895 PAW double counting = 3164.88455535 -3066.18395035 entropy T*S EENTRO = 0.02606506 eigenvalues EBANDS = -776.60598220 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.85077379 eV energy without entropy = -136.87683885 energy(sigma->0) = -136.85946214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1456156E+01 (-0.4755347E+00) number of electron 63.9999987 magnetization augmentation part 0.4625124 magnetization Broyden mixing: rms(total) = 0.60031E+00 rms(broyden)= 0.60011E+00 rms(prec ) = 0.66268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 1.2558 1.3979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3469.71118063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.13522191 PAW double counting = 5300.98807245 -5202.77038423 entropy T*S EENTRO = 0.02257371 eigenvalues EBANDS = -734.26245728 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.39461807 eV energy without entropy = -135.41719177 energy(sigma->0) = -135.40214263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6290044E+00 (-0.9322237E-01) number of electron 63.9999988 magnetization augmentation part 0.4937927 magnetization Broyden mixing: rms(total) = 0.20925E+00 rms(broyden)= 0.20922E+00 rms(prec ) = 0.25001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 2.2266 1.1137 1.1137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3490.32987624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.99124558 PAW double counting = 6193.36767766 -6095.35035601 entropy T*S EENTRO = 0.01957099 eigenvalues EBANDS = -714.66741168 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.76561368 eV energy without entropy = -134.78518466 energy(sigma->0) = -134.77213734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1567765E+00 (-0.2873734E-01) number of electron 63.9999988 magnetization augmentation part 0.4990177 magnetization Broyden mixing: rms(total) = 0.59570E-01 rms(broyden)= 0.59524E-01 rms(prec ) = 0.95428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 2.2099 1.1537 1.1537 0.9760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3511.82420213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.48844824 PAW double counting = 6656.17365435 -6558.29406400 entropy T*S EENTRO = 0.01827060 eigenvalues EBANDS = -694.37448023 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60883715 eV energy without entropy = -134.62710775 energy(sigma->0) = -134.61492735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1978298E-01 (-0.4861131E-02) number of electron 63.9999989 magnetization augmentation part 0.4930927 magnetization Broyden mixing: rms(total) = 0.40377E-01 rms(broyden)= 0.40359E-01 rms(prec ) = 0.68773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 2.0027 2.0027 0.9588 1.1696 1.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3518.86329398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.76053088 PAW double counting = 6653.94700084 -6556.06002855 entropy T*S EENTRO = 0.01773865 eigenvalues EBANDS = -687.59453803 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58905417 eV energy without entropy = -134.60679282 energy(sigma->0) = -134.59496705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.9503741E-02 (-0.9797029E-03) number of electron 63.9999989 magnetization augmentation part 0.4925335 magnetization Broyden mixing: rms(total) = 0.17002E-01 rms(broyden)= 0.16996E-01 rms(prec ) = 0.42915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5417 2.4955 2.4955 1.0044 1.0044 1.1251 1.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3524.43616399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.90805237 PAW double counting = 6615.29026377 -6517.36949220 entropy T*S EENTRO = 0.01890243 eigenvalues EBANDS = -682.19464883 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57955043 eV energy without entropy = -134.59845286 energy(sigma->0) = -134.58585124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.5523044E-02 (-0.7812005E-03) number of electron 63.9999989 magnetization augmentation part 0.4924544 magnetization Broyden mixing: rms(total) = 0.12840E-01 rms(broyden)= 0.12839E-01 rms(prec ) = 0.27841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6109 2.9861 2.5652 0.9572 1.2172 1.2172 1.1666 1.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3530.97438904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.11294188 PAW double counting = 6602.67577263 -6504.73740471 entropy T*S EENTRO = 0.01878525 eigenvalues EBANDS = -675.87326941 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57402738 eV energy without entropy = -134.59281264 energy(sigma->0) = -134.58028914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4655123E-02 (-0.6460969E-03) number of electron 63.9999989 magnetization augmentation part 0.4918629 magnetization Broyden mixing: rms(total) = 0.10404E-01 rms(broyden)= 0.10399E-01 rms(prec ) = 0.17508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6919 3.6423 2.3205 2.3205 0.9592 1.0925 1.0925 1.0540 1.0540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3535.18015536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16904370 PAW double counting = 6577.74947279 -6479.79842287 entropy T*S EENTRO = 0.01796108 eigenvalues EBANDS = -671.74011786 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57868251 eV energy without entropy = -134.59664359 energy(sigma->0) = -134.58466954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6327106E-02 (-0.2420077E-03) number of electron 63.9999989 magnetization augmentation part 0.4925744 magnetization Broyden mixing: rms(total) = 0.50432E-02 rms(broyden)= 0.50403E-02 rms(prec ) = 0.90263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8355 5.0477 2.6414 2.2469 1.2343 1.2343 0.9844 0.9844 1.0732 1.0732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3537.45344118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20480695 PAW double counting = 6583.07368508 -6485.12310079 entropy T*S EENTRO = 0.01845283 eigenvalues EBANDS = -669.50894851 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58500961 eV energy without entropy = -134.60346244 energy(sigma->0) = -134.59116055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4436859E-02 (-0.1136877E-03) number of electron 63.9999989 magnetization augmentation part 0.4929454 magnetization Broyden mixing: rms(total) = 0.46952E-02 rms(broyden)= 0.46928E-02 rms(prec ) = 0.70038E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7770 5.4795 2.5877 2.2684 1.2105 1.2105 0.9703 1.0009 1.0009 1.0207 1.0207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3538.24694566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19759372 PAW double counting = 6578.97789586 -6481.02673697 entropy T*S EENTRO = 0.01870163 eigenvalues EBANDS = -668.71349108 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58944647 eV energy without entropy = -134.60814810 energy(sigma->0) = -134.59568035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3172308E-02 (-0.2854668E-04) number of electron 63.9999989 magnetization augmentation part 0.4927276 magnetization Broyden mixing: rms(total) = 0.23949E-02 rms(broyden)= 0.23942E-02 rms(prec ) = 0.44404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9589 6.5601 3.0334 2.2979 2.1397 1.2601 1.2601 1.0520 1.0520 1.0552 0.9187 0.9187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3538.35921131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19103606 PAW double counting = 6583.07167432 -6485.12098240 entropy T*S EENTRO = 0.01849304 eigenvalues EBANDS = -668.59716451 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59261878 eV energy without entropy = -134.61111182 energy(sigma->0) = -134.59878313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4269365E-02 (-0.5690186E-04) number of electron 63.9999989 magnetization augmentation part 0.4925018 magnetization Broyden mixing: rms(total) = 0.19132E-02 rms(broyden)= 0.19124E-02 rms(prec ) = 0.27477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9781 7.1810 3.4735 2.3509 2.3509 1.0131 1.0131 1.1850 1.1850 1.0378 0.9342 1.0064 1.0064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3538.53011548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17967985 PAW double counting = 6587.68916033 -6489.73950111 entropy T*S EENTRO = 0.01841084 eigenvalues EBANDS = -668.41805858 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59688814 eV energy without entropy = -134.61529898 energy(sigma->0) = -134.60302509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.9632855E-03 (-0.6253920E-05) number of electron 63.9999989 magnetization augmentation part 0.4923335 magnetization Broyden mixing: rms(total) = 0.16557E-02 rms(broyden)= 0.16554E-02 rms(prec ) = 0.22108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0124 7.7073 3.5087 2.3621 2.3621 1.0728 1.0728 1.3888 1.3888 1.2420 1.2420 0.9474 0.9474 0.9191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3538.60125312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17965698 PAW double counting = 6587.26696870 -6489.31784104 entropy T*S EENTRO = 0.01847772 eigenvalues EBANDS = -668.34739668 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59785143 eV energy without entropy = -134.61632914 energy(sigma->0) = -134.60401067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.9117150E-03 (-0.1190684E-04) number of electron 63.9999989 magnetization augmentation part 0.4924326 magnetization Broyden mixing: rms(total) = 0.11483E-02 rms(broyden)= 0.11474E-02 rms(prec ) = 0.14580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0584 8.0298 4.2358 2.5481 2.5481 1.9214 1.0515 1.0515 1.1936 1.1936 1.1788 0.9406 0.9406 0.9923 0.9923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3538.60658881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17873285 PAW double counting = 6583.72363655 -6485.77397115 entropy T*S EENTRO = 0.01856594 eigenvalues EBANDS = -668.34267454 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59876314 eV energy without entropy = -134.61732908 energy(sigma->0) = -134.60495179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.3223487E-03 (-0.2315142E-05) number of electron 63.9999989 magnetization augmentation part 0.4925113 magnetization Broyden mixing: rms(total) = 0.94550E-03 rms(broyden)= 0.94534E-03 rms(prec ) = 0.11001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0428 8.0966 4.7203 2.7345 2.4322 1.9642 1.1221 1.1221 1.2410 1.2410 1.1278 1.1278 0.9392 0.9392 0.9678 0.8667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3538.60152938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17814461 PAW double counting = 6583.50396758 -6485.55396649 entropy T*S EENTRO = 0.01852221 eigenvalues EBANDS = -668.34776004 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59908549 eV energy without entropy = -134.61760770 energy(sigma->0) = -134.60525956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.8732897E-04 (-0.1364960E-05) number of electron 63.9999989 magnetization augmentation part 0.4925287 magnetization Broyden mixing: rms(total) = 0.40640E-03 rms(broyden)= 0.40585E-03 rms(prec ) = 0.50603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0693 8.3390 5.2149 2.8183 2.4029 1.6188 1.6188 1.6257 1.1188 1.1188 1.1060 1.1060 0.9199 0.9875 0.9875 1.0631 1.0631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3538.60650890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17833331 PAW double counting = 6583.87623792 -6485.92612072 entropy T*S EENTRO = 0.01849135 eigenvalues EBANDS = -668.34314180 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59917282 eV energy without entropy = -134.61766417 energy(sigma->0) = -134.60533661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7568416E-04 (-0.4820971E-06) number of electron 63.9999989 magnetization augmentation part 0.4924799 magnetization Broyden mixing: rms(total) = 0.21099E-03 rms(broyden)= 0.21083E-03 rms(prec ) = 0.27318E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0816 8.7049 5.6430 3.0624 2.4926 1.9343 1.7287 1.1432 1.1432 1.0847 1.0847 1.1808 1.1808 1.2090 1.0550 0.9543 0.8925 0.8925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3538.61690101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17870971 PAW double counting = 6584.42005477 -6486.47012575 entropy T*S EENTRO = 0.01848336 eigenvalues EBANDS = -668.33300560 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59924851 eV energy without entropy = -134.61773187 energy(sigma->0) = -134.60540963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3153265E-04 (-0.2431415E-06) number of electron 63.9999989 magnetization augmentation part 0.4924402 magnetization Broyden mixing: rms(total) = 0.21443E-03 rms(broyden)= 0.21435E-03 rms(prec ) = 0.25232E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0707 8.6877 5.8713 3.1534 2.5459 2.1904 1.3656 1.3656 1.1156 1.1156 1.2447 1.2447 1.3023 1.3023 0.9676 0.9676 0.9338 0.9492 0.9492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3538.62145743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17880887 PAW double counting = 6584.35421748 -6486.40429849 entropy T*S EENTRO = 0.01848857 eigenvalues EBANDS = -668.32857507 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59928004 eV energy without entropy = -134.61776861 energy(sigma->0) = -134.60544290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1311669E-04 (-0.1229578E-06) number of electron 63.9999989 magnetization augmentation part 0.4924589 magnetization Broyden mixing: rms(total) = 0.10039E-03 rms(broyden)= 0.10030E-03 rms(prec ) = 0.12473E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1373 8.9325 6.3957 3.5228 2.7500 2.4830 1.7455 1.4586 1.4586 1.1327 1.1327 1.1601 1.1601 1.2066 1.2066 1.2212 0.9176 0.9176 0.9036 0.9036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3538.61382830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17838071 PAW double counting = 6584.11929760 -6486.16927990 entropy T*S EENTRO = 0.01850190 eigenvalues EBANDS = -668.33590119 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59929316 eV energy without entropy = -134.61779506 energy(sigma->0) = -134.60546046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.1410370E-04 (-0.1533690E-06) number of electron 63.9999989 magnetization augmentation part 0.4924878 magnetization Broyden mixing: rms(total) = 0.15061E-03 rms(broyden)= 0.15056E-03 rms(prec ) = 0.16924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1089 9.1320 6.5059 3.9322 2.7426 2.3981 1.6873 1.6873 1.1607 1.1607 1.1064 1.1064 1.3840 1.1658 1.1658 1.0755 0.9327 0.9604 0.9604 0.9570 0.9570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3538.61548833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17834126 PAW double counting = 6584.27404569 -6486.32406201 entropy T*S EENTRO = 0.01850294 eigenvalues EBANDS = -668.33418282 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59930726 eV energy without entropy = -134.61781020 energy(sigma->0) = -134.60547490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.1226773E-05 (-0.2935984E-07) number of electron 63.9999989 magnetization augmentation part 0.4924878 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.55754458 -Hartree energ DENC = -3538.61852194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17847508 PAW double counting = 6584.32266992 -6486.37274130 entropy T*S EENTRO = 0.01850132 eigenvalues EBANDS = -668.33122758 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59930849 eV energy without entropy = -134.61780980 energy(sigma->0) = -134.60547559 -------------------------------------------------------------------------------------------------------- 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 -72.4274 2 -71.8760 3 -72.0448 4 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1.38132 0.62924 0.34166 augment -20.34533 -20.05945 -20.90052 0.07347 0.22599 -0.27447 Kinetic 772.70810 789.83679 792.10431 -5.17814 -1.22928 -5.22507 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5004787 -3.2832485 -3.2143116 0.1019750 -0.0300854 0.0153492 in kB -2.5964758 -2.4353455 -2.3842116 0.0756399 -0.0223158 0.0113853 external PRESSURE = -2.4720110 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 ----------------------------------------------------------------------------------------------- 0.587E+02 0.238E+02 -.186E+02 -.587E+02 -.224E+02 0.189E+02 0.381E-01 -.131E+01 -.307E+00 -.118E-03 -.523E-04 0.181E-04 -.548E+02 -.957E+01 -.281E+02 0.541E+02 0.100E+02 0.269E+02 0.780E+00 -.436E+00 0.125E+01 0.100E-03 0.318E-05 0.870E-04 0.254E+02 0.429E+02 0.665E+02 -.193E+02 -.426E+02 -.599E+02 -.613E+01 -.244E+00 -.660E+01 -.312E-04 -.996E-05 -.158E-03 0.298E+02 -.949E+02 -.101E+03 -.304E+02 0.961E+02 0.104E+03 0.628E+00 -.111E+01 -.244E+01 -.245E-03 0.807E-04 0.259E-03 0.119E+03 -.343E+01 0.200E+02 -.122E+03 0.387E+01 -.203E+02 0.247E+01 -.454E+00 0.368E+00 -.150E-03 0.109E-04 0.205E-05 -.108E+02 0.139E+03 -.139E+02 0.114E+02 -.141E+03 0.141E+02 -.572E+00 0.208E+01 -.212E+00 -.229E-04 -.154E-03 0.280E-04 -.716E+02 0.137E+01 0.120E+03 0.714E+02 -.175E+01 -.122E+03 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----------------------------------------------------------------------------------- 4.20200 5.59779 6.25087 0.011513 0.016981 -0.002403 11.30343 5.83776 6.59662 -0.002124 0.001619 0.023143 9.02247 5.32823 5.00023 -0.007749 0.034731 0.009370 5.23407 6.97617 6.49391 -0.009758 -0.008483 0.037085 2.47507 5.72584 5.96122 0.000080 -0.010891 -0.009750 4.87746 3.97645 6.30950 0.004955 -0.004387 0.003455 10.71057 5.62949 4.96258 -0.010627 -0.017108 -0.013908 12.85077 6.57235 6.92333 -0.009956 0.001477 -0.011577 10.33556 5.23123 7.92305 0.005360 0.007877 -0.011027 6.33046 7.20974 5.25829 0.029976 -0.022564 0.006331 4.35505 8.17072 6.65403 0.012167 -0.014025 -0.002329 6.12071 6.74668 7.66569 -0.002980 -0.001731 -0.008274 2.11106 7.17107 5.92800 -0.001289 0.016678 -0.006677 1.70755 5.03792 7.04147 -0.004228 0.003904 -0.001612 2.10950 5.09285 4.65679 0.002460 0.003124 0.007630 5.81091 3.72857 5.16941 -0.000281 -0.003882 -0.004848 3.73854 3.01490 6.21532 0.001202 -0.002209 0.005784 5.62121 3.76296 7.58589 0.002091 0.000186 -0.004144 5.98178 7.47054 4.39057 0.004272 0.004673 -0.017425 11.08434 6.86303 4.20470 0.002407 0.004691 -0.000469 11.32699 4.43418 4.30753 -0.009475 0.007543 0.001837 13.52172 6.84498 5.61453 0.000252 0.002248 -0.000688 13.72642 5.66623 7.72678 0.000944 -0.007071 0.001352 12.71897 7.86155 7.67007 -0.002126 0.001705 0.003278 9.08583 6.01755 8.14273 -0.006835 0.002783 -0.002744 11.18442 5.36156 9.15023 0.000044 0.000599 0.002311 9.97210 3.79395 7.74332 0.000558 -0.005571 0.001705 8.64481 4.46977 4.61297 -0.014465 -0.011147 -0.004821 8.30275 6.04154 5.11740 0.003610 -0.001749 -0.000586 ----------------------------------------------------------------------------------- total drift: 0.015760 0.006250 0.002299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5993084861 eV energy without entropy= -134.6178098023 energy(sigma->0) = -134.60547559 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.261 1.911 5 0.693 0.988 0.167 1.847 6 0.693 0.992 0.164 1.849 7 0.678 0.982 0.241 1.901 8 0.690 0.992 0.170 1.852 9 0.690 0.987 0.169 1.846 10 1.245 2.942 0.010 4.198 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 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 0.161 -------------------------------------------------- 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): 145.746 User time (sec): 144.530 System time (sec): 1.216 Elapsed time (sec): 145.986 Maximum memory used (kb): 1206008. Average memory used (kb): N/A Minor page faults: 163891 Major page faults: 0 Voluntary context switches: 2743