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 23:50:08 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 0.077 0.981 0.642- 2 0.961 0.655 0.781- 3 0.478 0.411 0.435- 4 0.084 0.316 0.773- 5 0.252 0.061 0.491- 6 0.434 0.121 0.837- 7 0.193 0.010 0.816- 8 0.797 0.116 0.585- 20 1.25 9 0.028 0.760 0.331- 10 0.140 0.450 0.389- 11 0.090 0.626 0.307- 12 0.507 0.656 0.175- 13 0.342 0.135 0.398- 14 0.842 0.896 0.813- 15 0.113 0.806 0.059- 16 0.274 0.744 0.339- 17 0.298 0.551 0.737- 18 0.673 0.758 0.833- 19 0.994 0.319 0.536- 20 0.830 0.197 0.635- 8 1.25 21 0.670 0.315 0.464- 22 0.783 0.183 0.370- 23 0.031 0.906 0.752- 24 0.820 0.352 0.779- 25 0.887 0.780 0.689- 26 0.497 0.814 0.740- 27 0.458 0.659 0.737- 28 0.854 0.008 0.350- 29 0.559 0.203 0.314- 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) 0.076552320 0.981363640 0.641666450 0.961314910 0.655380140 0.780921110 0.478247470 0.411161420 0.435137730 0.083813020 0.315568130 0.773151250 0.252052730 0.061311130 0.491476780 0.433943540 0.120805360 0.836634140 0.192569650 0.009698880 0.816460670 0.796892280 0.116494910 0.585338950 0.028452740 0.759966060 0.330583700 0.139607310 0.450018700 0.389155510 0.089563340 0.625743100 0.306911310 0.506562590 0.656314290 0.175266910 0.341810510 0.135162360 0.398399880 0.842027740 0.896306550 0.812917860 0.113453030 0.805651980 0.058599920 0.273944150 0.744478000 0.338656560 0.298114160 0.551426940 0.737428800 0.672578700 0.758183650 0.833326820 0.994384150 0.318694490 0.535616530 0.830342840 0.197422080 0.635129380 0.670213820 0.314612460 0.464187650 0.783323080 0.183188030 0.369713180 0.030874750 0.906290520 0.751970110 0.819642670 0.351694240 0.778946080 0.887067220 0.780161860 0.688626170 0.496752210 0.813594400 0.739542170 0.457933690 0.659390640 0.736643520 0.854056900 0.008114710 0.349600710 0.559196670 0.202555580 0.314402150 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) 0.07655232 0.98136364 0.64166645 0.96131491 0.65538014 0.78092111 0.47824747 0.41116142 0.43513773 0.08381302 0.31556813 0.77315125 0.25205273 0.06131113 0.49147678 0.43394354 0.12080536 0.83663414 0.19256965 0.00969888 0.81646067 0.79689228 0.11649491 0.58533895 0.02845274 0.75996606 0.33058370 0.13960731 0.45001870 0.38915551 0.08956334 0.62574310 0.30691131 0.50656259 0.65631429 0.17526691 0.34181051 0.13516236 0.39839988 0.84202774 0.89630655 0.81291786 0.11345303 0.80565198 0.05859992 0.27394415 0.74447800 0.33865656 0.29811416 0.55142694 0.73742880 0.67257870 0.75818365 0.83332682 0.99438415 0.31869449 0.53561653 0.83034284 0.19742208 0.63512938 0.67021382 0.31461246 0.46418765 0.78332308 0.18318803 0.36971318 0.03087475 0.90629052 0.75197011 0.81964267 0.35169424 0.77894608 0.88706722 0.78016186 0.68862617 0.49675221 0.81359440 0.73954217 0.45793369 0.65939064 0.73664352 0.85405690 0.00811471 0.34960071 0.55919667 0.20255558 0.31440215 position of ions in cartesian coordinates (Angst): 1.14828480 11.77636368 7.69999740 14.41972365 7.86456168 9.37105332 7.17371205 4.93393704 5.22165276 1.25719530 3.78681756 9.27781500 3.78079095 0.73573356 5.89772136 6.50915310 1.44966432 10.03960968 2.88854475 0.11638656 9.79752804 11.95338420 1.39793892 7.02406740 0.42679110 9.11959272 3.96700440 2.09410965 5.40022440 4.66986612 1.34345010 7.50891720 3.68293572 7.59843885 7.87577148 2.10320292 5.12715765 1.62194832 4.78079856 12.63041610 10.75567860 9.75501432 1.70179545 9.66782376 0.70319904 4.10916225 8.93373600 4.06387872 4.47171240 6.61712328 8.84914560 10.08868050 9.09820380 9.99992184 14.91576225 3.82433388 6.42739836 12.45514260 2.36906496 7.62155256 10.05320730 3.77534952 5.57025180 11.74984620 2.19825636 4.43655816 0.46312125 10.87548624 9.02364132 12.29464005 4.22033088 9.34735296 13.30600830 9.36194232 8.26351404 7.45128315 9.76313280 8.87450604 6.86900535 7.91268768 8.83972224 12.81085350 0.09737652 4.19520852 8.38795005 2.43066696 3.77282580 -------------------------------------------------------------------------------------------------------- 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 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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 2427 Maximum index for augmentation-charges 4326 (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 : 376 total energy-change (2. order) : 0.2838205E+03 (-0.1424504E+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 = -459.51486653 -Hartree energ DENC = -1265.95112588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.54058445 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01275603 eigenvalues EBANDS = -228.93218729 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 283.82054234 eV energy without entropy = 283.80778630 energy(sigma->0) = 283.81629032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2529796E+03 (-0.2448311E+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 = -459.51486653 -Hartree energ DENC = -1265.95112588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.54058445 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01794886 eigenvalues EBANDS = -481.88108733 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 30.84093739 eV energy without entropy = 30.85888626 energy(sigma->0) = 30.84692035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) :-0.7382782E+02 (-0.6261397E+02) 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 = -459.51486653 -Hartree energ DENC = -1265.95112588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.54058445 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06815198 eigenvalues EBANDS = -555.79500773 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.98688216 eV energy without entropy = -43.05503414 energy(sigma->0) = -43.00959949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.1418950E+02 (-0.1067350E+02) 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 = -459.51486653 -Hartree energ DENC = -1265.95112588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.54058445 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17690717 eigenvalues EBANDS = -569.73945222 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.17638580 eV energy without entropy = -56.99947862 energy(sigma->0) = -57.11741674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1709515E+01 (-0.1626062E+01) number of electron 64.0000032 magnetization augmentation part 0.7932058 magnetization Broyden mixing: rms(total) = 0.26166E+01 rms(broyden)= 0.26152E+01 rms(prec ) = 0.37228E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1265.95112588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.54058445 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.16160500 eigenvalues EBANDS = -571.46426970 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.88590111 eV energy without entropy = -58.72429611 energy(sigma->0) = -58.83203278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5738962E+02 (-0.6614313E+02) number of electron 64.0000006 magnetization augmentation part -2.1256520 magnetization Broyden mixing: rms(total) = 0.47610E+01 rms(broyden)= 0.47583E+01 rms(prec ) = 0.64642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3410 0.3410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1411.66944153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.68983947 PAW double counting = 1867.50514549 -1768.25930568 entropy T*S EENTRO = -0.01612566 eigenvalues EBANDS = -490.65675314 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -116.27551616 eV energy without entropy = -116.25939050 energy(sigma->0) = -116.27014094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.6233469E+02 (-0.6491639E+01) number of electron 64.0000047 magnetization augmentation part -1.0687818 magnetization Broyden mixing: rms(total) = 0.27930E+01 rms(broyden)= 0.27921E+01 rms(prec ) = 0.38141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2450 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1311.71689295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.04469304 PAW double counting = 1726.95185863 -1626.99619928 entropy T*S EENTRO = 0.09795675 eigenvalues EBANDS = -524.45336794 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -53.94082685 eV energy without entropy = -54.03878360 energy(sigma->0) = -53.97347910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.6942192E+01 (-0.3266197E+01) number of electron 64.0000040 magnetization augmentation part -0.8540816 magnetization Broyden mixing: rms(total) = 0.24598E+01 rms(broyden)= 0.24595E+01 rms(prec ) = 0.33879E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2925 0.3617 0.2579 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1306.90174494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.77199285 PAW double counting = 1722.86105297 -1622.86397170 entropy T*S EENTRO = 0.02823509 eigenvalues EBANDS = -522.02532363 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.99863445 eV energy without entropy = -47.02686954 energy(sigma->0) = -47.00804615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.2900246E+01 (-0.5476158E+00) number of electron 64.0000036 magnetization augmentation part -1.0852145 magnetization Broyden mixing: rms(total) = 0.23721E+01 rms(broyden)= 0.23719E+01 rms(prec ) = 0.32620E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3522 0.4048 0.4048 0.2997 0.2997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1309.82997129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.88507372 PAW double counting = 1706.64603532 -1606.68984606 entropy T*S EENTRO = 0.03521948 eigenvalues EBANDS = -516.27602422 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.09838816 eV energy without entropy = -44.13360764 energy(sigma->0) = -44.11012799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1271266E+00 (-0.5450624E+01) number of electron 64.0000003 magnetization augmentation part -1.2111110 magnetization Broyden mixing: rms(total) = 0.30785E+01 rms(broyden)= 0.30764E+01 rms(prec ) = 0.41762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3337 0.4006 0.4006 0.3506 0.3506 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1304.29130800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.58375936 PAW double counting = 1655.68460010 -1555.70457090 entropy T*S EENTRO = -0.00644657 eigenvalues EBANDS = -521.62267369 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.22551480 eV energy without entropy = -44.21906823 energy(sigma->0) = -44.22336594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2657474E+01 (-0.1837776E+01) number of electron 63.9999988 magnetization augmentation part -0.9240320 magnetization Broyden mixing: rms(total) = 0.33642E+01 rms(broyden)= 0.33633E+01 rms(prec ) = 0.46144E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3604 0.5856 0.5856 0.3226 0.3226 0.2202 0.1256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1294.55058853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.12590479 PAW double counting = 1621.79965748 -1521.70056959 entropy T*S EENTRO = -0.04888675 eigenvalues EBANDS = -533.63963111 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.88298880 eV energy without entropy = -46.83410205 energy(sigma->0) = -46.86669322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.3881147E+01 (-0.2103471E+01) number of electron 64.0000026 magnetization augmentation part 0.2474266 magnetization Broyden mixing: rms(total) = 0.21847E+01 rms(broyden)= 0.21831E+01 rms(prec ) = 0.30790E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3660 0.9051 0.3206 0.3206 0.3510 0.3510 0.1569 0.1569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1284.11461604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.30533709 PAW double counting = 1645.93383049 -1545.72151102 entropy T*S EENTRO = 0.01676134 eigenvalues EBANDS = -539.55276888 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.00184211 eV energy without entropy = -43.01860345 energy(sigma->0) = -43.00742923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.2820681E+01 (-0.1012206E+01) number of electron 64.0000006 magnetization augmentation part -0.5074415 magnetization Broyden mixing: rms(total) = 0.22692E+01 rms(broyden)= 0.22685E+01 rms(prec ) = 0.30848E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3816 1.1457 0.3348 0.3348 0.3707 0.3707 0.2588 0.1187 0.1187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1293.31322644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.68455198 PAW double counting = 1676.69677593 -1576.55709962 entropy T*S EENTRO = -0.09979626 eigenvalues EBANDS = -527.72349113 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.18116064 eV energy without entropy = -40.08136438 energy(sigma->0) = -40.14789522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) : 0.6228328E+00 (-0.3765052E+00) number of electron 64.0000027 magnetization augmentation part -0.6571008 magnetization Broyden mixing: rms(total) = 0.13936E+01 rms(broyden)= 0.13898E+01 rms(prec ) = 0.20505E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3600 1.2034 0.3397 0.3397 0.3841 0.3841 0.2842 0.1262 0.1262 0.0529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1296.23634105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.78723794 PAW double counting = 1695.66943712 -1595.52264547 entropy T*S EENTRO = -0.20731903 eigenvalues EBANDS = -524.17982231 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.55832789 eV energy without entropy = -39.35100886 energy(sigma->0) = -39.48922155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.4668713E+00 (-0.8314103E+00) number of electron 63.9999997 magnetization augmentation part -1.0646262 magnetization Broyden mixing: rms(total) = 0.21870E+01 rms(broyden)= 0.21844E+01 rms(prec ) = 0.30181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3553 1.2653 0.3372 0.3372 0.4541 0.3195 0.3195 0.2167 0.1303 0.1303 0.0428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1298.78944300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.77249570 PAW double counting = 1708.59221643 -1608.47168530 entropy T*S EENTRO = -0.01857950 eigenvalues EBANDS = -522.24132843 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.02519919 eV energy without entropy = -40.00661970 energy(sigma->0) = -40.01900603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.8050205E+00 (-0.3932735E+00) number of electron 64.0000022 magnetization augmentation part -0.3991842 magnetization Broyden mixing: rms(total) = 0.79658E+00 rms(broyden)= 0.79464E+00 rms(prec ) = 0.11361E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3579 1.3025 0.5515 0.3355 0.3355 0.4214 0.2899 0.2899 0.1264 0.1264 0.1154 0.0420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1296.17548310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.56663493 PAW double counting = 1708.53559152 -1608.38040023 entropy T*S EENTRO = -0.14678688 eigenvalues EBANDS = -523.75085984 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.22017870 eV energy without entropy = -39.07339182 energy(sigma->0) = -39.17124974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1472677E+00 (-0.1347369E+00) number of electron 64.0000030 magnetization augmentation part -0.7770797 magnetization Broyden mixing: rms(total) = 0.13251E+01 rms(broyden)= 0.13236E+01 rms(prec ) = 0.18266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3895 1.5047 0.8105 0.3319 0.3319 0.4128 0.3321 0.3321 0.2165 0.1227 0.1227 0.1144 0.0422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1297.24389895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.50218108 PAW double counting = 1717.76746410 -1617.61757493 entropy T*S EENTRO = -0.11217509 eigenvalues EBANDS = -522.79456755 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.36744643 eV energy without entropy = -39.25527134 energy(sigma->0) = -39.33005473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.9405736E-02 (-0.2091724E+00) number of electron 64.0000035 magnetization augmentation part -0.4367193 magnetization Broyden mixing: rms(total) = 0.11996E+01 rms(broyden)= 0.11991E+01 rms(prec ) = 0.16383E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4090 1.7630 0.8370 0.3337 0.3337 0.3438 0.3438 0.3822 0.3822 0.1982 0.1211 0.1211 0.1155 0.0422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1294.05552680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.21281150 PAW double counting = 1717.46377898 -1617.27769525 entropy T*S EENTRO = -0.08904151 eigenvalues EBANDS = -525.76230400 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.37685216 eV energy without entropy = -39.28781066 energy(sigma->0) = -39.34717166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) : 0.8721887E-01 (-0.1316589E+00) number of electron 64.0000039 magnetization augmentation part -0.2175762 magnetization Broyden mixing: rms(total) = 0.11255E+01 rms(broyden)= 0.11247E+01 rms(prec ) = 0.15752E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4227 1.8961 1.1490 0.3340 0.3340 0.4249 0.4249 0.3250 0.3250 0.1993 0.1200 0.1200 0.1114 0.1114 0.0422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1293.08527112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.09610915 PAW double counting = 1709.86068728 -1609.66720468 entropy T*S EENTRO = -0.16391571 eigenvalues EBANDS = -526.46116311 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.28963329 eV energy without entropy = -39.12571758 energy(sigma->0) = -39.23499472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.9970793E-01 (-0.7404978E-01) number of electron 64.0000029 magnetization augmentation part -0.1976894 magnetization Broyden mixing: rms(total) = 0.95853E+00 rms(broyden)= 0.95827E+00 rms(prec ) = 0.13343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4139 1.9210 1.1773 0.3338 0.3338 0.4289 0.4289 0.3097 0.3097 0.2408 0.2408 0.1213 0.1213 0.1158 0.0837 0.0422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.51834580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.01281722 PAW double counting = 1708.02858809 -1607.84236455 entropy T*S EENTRO = -0.14932272 eigenvalues EBANDS = -526.85242249 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.18992536 eV energy without entropy = -39.04060264 energy(sigma->0) = -39.14015112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.1298439E+00 (-0.1501176E-01) number of electron 64.0000026 magnetization augmentation part -0.3600082 magnetization Broyden mixing: rms(total) = 0.61664E+00 rms(broyden)= 0.61638E+00 rms(prec ) = 0.85302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4343 2.0046 1.3454 0.3338 0.3338 0.4868 0.4868 0.3391 0.3391 0.3787 0.2192 0.1930 0.1212 0.1212 0.1142 0.0900 0.0422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1293.24953825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.02073617 PAW double counting = 1709.81588941 -1609.63656403 entropy T*S EENTRO = -0.22866502 eigenvalues EBANDS = -525.91306463 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06008145 eV energy without entropy = -38.83141643 energy(sigma->0) = -38.98385978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1391985E-01 (-0.1956286E-01) number of electron 64.0000025 magnetization augmentation part -0.5504145 magnetization Broyden mixing: rms(total) = 0.33716E+00 rms(broyden)= 0.33643E+00 rms(prec ) = 0.46441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4381 1.9485 1.5719 0.5429 0.5429 0.3337 0.3337 0.3896 0.3334 0.3334 0.2604 0.2257 0.1213 0.1213 0.1443 0.1139 0.0888 0.0422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1293.75541658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.97075668 PAW double counting = 1709.77469627 -1609.60589369 entropy T*S EENTRO = -0.30871058 eigenvalues EBANDS = -525.25271861 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04616160 eV energy without entropy = -38.73745102 energy(sigma->0) = -38.94325808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1898211E+00 (-0.9661688E-01) number of electron 64.0000014 magnetization augmentation part -0.7159857 magnetization Broyden mixing: rms(total) = 0.14604E+01 rms(broyden)= 0.14593E+01 rms(prec ) = 0.19792E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4185 1.9649 1.5573 0.5808 0.5808 0.3337 0.3337 0.3329 0.3329 0.3592 0.2538 0.2209 0.1213 0.1213 0.1461 0.1134 0.0882 0.0422 0.0506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1293.65618179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.92808434 PAW double counting = 1704.20617497 -1604.04248506 entropy T*S EENTRO = -0.26430722 eigenvalues EBANDS = -525.53839281 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.23598268 eV energy without entropy = -38.97167545 energy(sigma->0) = -39.14788027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) : 0.1476844E+00 (-0.4651214E-02) number of electron 64.0000017 magnetization augmentation part -0.6275947 magnetization Broyden mixing: rms(total) = 0.10444E+01 rms(broyden)= 0.10444E+01 rms(prec ) = 0.14189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4373 2.0365 1.4717 0.6622 0.6622 0.5534 0.3339 0.3339 0.3296 0.3296 0.2777 0.2301 0.2301 0.2311 0.1212 0.1212 0.1383 0.1153 0.0422 0.0893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1293.40092690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.94604471 PAW double counting = 1704.44277699 -1604.27394164 entropy T*S EENTRO = -0.29588951 eigenvalues EBANDS = -525.63748687 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08829832 eV energy without entropy = -38.79240880 energy(sigma->0) = -38.98966848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.7047560E-01 (-0.1268899E-01) number of electron 64.0000020 magnetization augmentation part -0.6471817 magnetization Broyden mixing: rms(total) = 0.51754E+00 rms(broyden)= 0.51711E+00 rms(prec ) = 0.69797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4509 1.9284 1.7618 0.7538 0.7538 0.6113 0.3340 0.3340 0.3222 0.3222 0.3011 0.3011 0.2251 0.2251 0.2172 0.1212 0.1212 0.1373 0.1156 0.0422 0.0894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1293.49919861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.91872349 PAW double counting = 1704.96643877 -1604.79315175 entropy T*S EENTRO = -0.33767666 eigenvalues EBANDS = -525.40408286 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.01782272 eV energy without entropy = -38.68014606 energy(sigma->0) = -38.90526383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) :-0.2935926E-01 (-0.2422883E-02) number of electron 64.0000019 magnetization augmentation part -0.6408383 magnetization Broyden mixing: rms(total) = 0.43274E+00 rms(broyden)= 0.43266E+00 rms(prec ) = 0.58372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4746 2.0205 2.0205 0.8583 0.8583 0.7086 0.3339 0.3339 0.4035 0.3281 0.3281 0.3409 0.2092 0.2092 0.2194 0.1212 0.1212 0.1664 0.1373 0.1155 0.0422 0.0894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1293.44187185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.87529779 PAW double counting = 1703.88235576 -1603.70815627 entropy T*S EENTRO = -0.33432553 eigenvalues EBANDS = -525.45160679 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04718198 eV energy without entropy = -38.71285645 energy(sigma->0) = -38.93574014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1798694E-01 (-0.1076898E-01) number of electron 64.0000022 magnetization augmentation part -0.6458890 magnetization Broyden mixing: rms(total) = 0.34161E+00 rms(broyden)= 0.34088E+00 rms(prec ) = 0.47349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4729 2.0828 2.0828 0.8752 0.8752 0.6309 0.5491 0.3339 0.3339 0.3286 0.3286 0.3293 0.2243 0.2243 0.2212 0.2212 0.1212 0.1212 0.0422 0.0894 0.1155 0.1397 0.1336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1293.48420264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84087668 PAW double counting = 1703.94207636 -1603.76575301 entropy T*S EENTRO = -0.31465914 eigenvalues EBANDS = -525.41463208 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06516892 eV energy without entropy = -38.75050978 energy(sigma->0) = -38.96028254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) : 0.2603753E-02 (-0.5153883E-02) number of electron 64.0000024 magnetization augmentation part -0.5448257 magnetization Broyden mixing: rms(total) = 0.24141E+00 rms(broyden)= 0.24114E+00 rms(prec ) = 0.32536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4863 2.1571 2.1571 1.1111 0.6725 0.6725 0.6949 0.3339 0.3339 0.3228 0.3228 0.3666 0.3666 0.2159 0.2159 0.2338 0.2338 0.1212 0.1212 0.0422 0.1483 0.1360 0.1155 0.0894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1293.03224682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.80370653 PAW double counting = 1702.56433609 -1602.38239169 entropy T*S EENTRO = -0.29671109 eigenvalues EBANDS = -525.85038308 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06256517 eV energy without entropy = -38.76585407 energy(sigma->0) = -38.96366147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1817206E-01 (-0.3222327E-02) number of electron 64.0000025 magnetization augmentation part -0.4927372 magnetization Broyden mixing: rms(total) = 0.44768E+00 rms(broyden)= 0.44760E+00 rms(prec ) = 0.60532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5057 2.2758 2.2758 1.1661 0.8106 0.8106 0.5756 0.5756 0.3339 0.3339 0.3916 0.3267 0.3267 0.3093 0.2183 0.2183 0.2150 0.2043 0.1212 0.1212 0.0422 0.0894 0.1155 0.1432 0.1360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.79077531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78466480 PAW double counting = 1702.34480336 -1602.16027157 entropy T*S EENTRO = -0.27079646 eigenvalues EBANDS = -526.11948696 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08073723 eV energy without entropy = -38.80994077 energy(sigma->0) = -38.99047174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) : 0.1508148E-01 (-0.3986556E-02) number of electron 64.0000023 magnetization augmentation part -0.5740551 magnetization Broyden mixing: rms(total) = 0.26534E+00 rms(broyden)= 0.26528E+00 rms(prec ) = 0.36308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5368 2.7825 2.1460 1.3971 0.9093 0.9093 0.6866 0.3339 0.3339 0.4917 0.4917 0.3263 0.3263 0.3458 0.3090 0.2205 0.2205 0.2150 0.2050 0.1212 0.1212 0.0422 0.1155 0.1446 0.1361 0.0894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1293.09340122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79954931 PAW double counting = 1702.71146296 -1602.53406273 entropy T*S EENTRO = -0.30461205 eigenvalues EBANDS = -525.77571692 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06565575 eV energy without entropy = -38.76104370 energy(sigma->0) = -38.96411840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.5768141E-02 (-0.2789713E-02) number of electron 64.0000025 magnetization augmentation part -0.4960441 magnetization Broyden mixing: rms(total) = 0.30912E+00 rms(broyden)= 0.30905E+00 rms(prec ) = 0.41828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5523 2.7745 2.1673 1.1523 1.0590 1.0590 0.8494 0.6620 0.6620 0.3339 0.3339 0.3766 0.3766 0.3260 0.3260 0.2723 0.2198 0.2198 0.2204 0.2004 0.1212 0.1212 0.0422 0.0894 0.1155 0.1444 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.77637517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78107731 PAW double counting = 1702.75197576 -1602.57373489 entropy T*S EENTRO = -0.28603272 eigenvalues EBANDS = -526.09945908 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07142389 eV energy without entropy = -38.78539117 energy(sigma->0) = -38.97607965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) : 0.4094554E-02 (-0.1159917E-02) number of electron 64.0000024 magnetization augmentation part -0.5028752 magnetization Broyden mixing: rms(total) = 0.15756E+00 rms(broyden)= 0.15740E+00 rms(prec ) = 0.21550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5788 3.0898 2.0771 1.2920 1.2920 1.1044 0.8267 0.8267 0.6294 0.3339 0.3339 0.5198 0.3261 0.3261 0.3655 0.3655 0.2899 0.2199 0.2199 0.2187 0.2004 0.1212 0.1212 0.0422 0.0894 0.1155 0.1444 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.75140575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77534294 PAW double counting = 1702.98345636 -1602.80786021 entropy T*S EENTRO = -0.30144211 eigenvalues EBANDS = -526.09654547 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06732933 eV energy without entropy = -38.76588722 energy(sigma->0) = -38.96684863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.6945494E-02 (-0.4526759E-02) number of electron 64.0000021 magnetization augmentation part -0.5601924 magnetization Broyden mixing: rms(total) = 0.22265E+00 rms(broyden)= 0.22231E+00 rms(prec ) = 0.30341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5948 3.3278 2.1574 1.3093 1.3093 1.0659 1.0659 0.7421 0.7421 0.3339 0.3339 0.4794 0.4794 0.3260 0.3260 0.3729 0.3729 0.2796 0.2199 0.2199 0.2194 0.2004 0.1212 0.1212 0.0422 0.0894 0.1155 0.1444 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.85632924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77480841 PAW double counting = 1702.98831045 -1602.81413356 entropy T*S EENTRO = -0.32672854 eigenvalues EBANDS = -525.97132726 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07427483 eV energy without entropy = -38.74754629 energy(sigma->0) = -38.96536531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) : 0.2779550E-02 (-0.4350068E-02) number of electron 64.0000024 magnetization augmentation part -0.5170292 magnetization Broyden mixing: rms(total) = 0.14908E+00 rms(broyden)= 0.14880E+00 rms(prec ) = 0.20305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6152 3.6798 2.2446 1.4739 1.2143 1.2143 0.9064 0.9064 0.6762 0.6762 0.3339 0.3339 0.4454 0.4454 0.3260 0.3260 0.3628 0.3628 0.2825 0.2199 0.2199 0.2193 0.2004 0.1212 0.1212 0.0422 0.0894 0.1155 0.1444 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.76899078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76691599 PAW double counting = 1703.86211124 -1603.68478612 entropy T*S EENTRO = -0.30309478 eigenvalues EBANDS = -526.07477574 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07149528 eV energy without entropy = -38.76840050 energy(sigma->0) = -38.97046369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.1442142E-02 (-0.3812781E-02) number of electron 64.0000022 magnetization augmentation part -0.5938280 magnetization Broyden mixing: rms(total) = 0.13322E+00 rms(broyden)= 0.13302E+00 rms(prec ) = 0.18082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6528 4.0271 2.4653 1.6774 1.2990 1.2990 1.1985 0.7757 0.7757 0.6540 0.6540 0.3339 0.3339 0.4498 0.3260 0.3260 0.3675 0.3675 0.3409 0.2838 0.2199 0.2199 0.2194 0.2004 0.1212 0.1212 0.0422 0.0894 0.1155 0.1444 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1293.01493091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77905297 PAW double counting = 1704.24350629 -1604.06923770 entropy T*S EENTRO = -0.33022895 eigenvalues EBANDS = -525.81222402 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07293742 eV energy without entropy = -38.74270847 energy(sigma->0) = -38.96286110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.1342143E-02 (-0.1151664E-02) number of electron 64.0000023 magnetization augmentation part -0.5469513 magnetization Broyden mixing: rms(total) = 0.29717E-01 rms(broyden)= 0.29486E-01 rms(prec ) = 0.40756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6616 4.1998 2.5013 1.7931 1.2829 1.2829 1.1514 0.7756 0.7756 0.6776 0.6653 0.6653 0.3339 0.3339 0.4571 0.3260 0.3260 0.3547 0.3547 0.3390 0.2837 0.2199 0.2199 0.2194 0.2004 0.1212 0.1212 0.0422 0.0894 0.1155 0.1444 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.86843757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77115466 PAW double counting = 1704.33695894 -1604.16007707 entropy T*S EENTRO = -0.31550970 eigenvalues EBANDS = -525.96680945 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07159528 eV energy without entropy = -38.75608558 energy(sigma->0) = -38.96642538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.4585682E-03 (-0.9140266E-04) number of electron 64.0000023 magnetization augmentation part -0.5577217 magnetization Broyden mixing: rms(total) = 0.14488E-01 rms(broyden)= 0.14467E-01 rms(prec ) = 0.19727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6879 4.4673 2.7029 1.8325 1.3733 1.2966 1.2966 0.8577 0.8577 0.7521 0.7521 0.3339 0.3339 0.5512 0.5512 0.3260 0.3260 0.4208 0.3629 0.3629 0.3422 0.2836 0.2199 0.2199 0.2194 0.2004 0.1212 0.1212 0.0422 0.0894 0.1155 0.1444 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.90096962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77199011 PAW double counting = 1704.42289894 -1604.24589911 entropy T*S EENTRO = -0.31977238 eigenvalues EBANDS = -525.93142668 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07205385 eV energy without entropy = -38.75228147 energy(sigma->0) = -38.96546305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.2077835E-03 (-0.1888329E-04) number of electron 64.0000022 magnetization augmentation part -0.5573928 magnetization Broyden mixing: rms(total) = 0.37385E-01 rms(broyden)= 0.37374E-01 rms(prec ) = 0.51135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7068 4.7866 2.7570 1.7561 1.7561 1.2720 1.2720 0.9973 0.7414 0.7414 0.7268 0.7268 0.3339 0.3339 0.5989 0.5094 0.3260 0.3260 0.3822 0.3574 0.3574 0.3511 0.2838 0.2199 0.2199 0.2194 0.2004 0.1212 0.1212 0.0422 0.0894 0.1155 0.1444 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.89624905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77201872 PAW double counting = 1704.39058717 -1604.21354272 entropy T*S EENTRO = -0.32056974 eigenvalues EBANDS = -525.93563091 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07226163 eV energy without entropy = -38.75169189 energy(sigma->0) = -38.96540505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) : 0.1513303E-03 (-0.2895964E-04) number of electron 64.0000022 magnetization augmentation part -0.5597771 magnetization Broyden mixing: rms(total) = 0.13788E-01 rms(broyden)= 0.13757E-01 rms(prec ) = 0.18675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7296 5.0303 2.9092 1.7619 1.7619 1.2530 1.2530 1.0803 1.0803 0.7535 0.7535 0.7028 0.6494 0.6494 0.3339 0.3339 0.4793 0.3260 0.3260 0.3921 0.3563 0.3563 0.3502 0.2837 0.2199 0.2199 0.2194 0.2004 0.1212 0.1212 0.0422 0.0894 0.1155 0.1444 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.91451176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77279427 PAW double counting = 1704.46077301 -1604.28345915 entropy T*S EENTRO = -0.31999716 eigenvalues EBANDS = -525.91883441 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07211030 eV energy without entropy = -38.75211314 energy(sigma->0) = -38.96544458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.1284684E-03 (-0.1509769E-04) number of electron 64.0000023 magnetization augmentation part -0.5574355 magnetization Broyden mixing: rms(total) = 0.10351E-01 rms(broyden)= 0.10315E-01 rms(prec ) = 0.14185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 5.2565 3.0683 2.1824 1.5380 1.5380 1.2399 1.2399 0.9286 0.9286 0.7446 0.7446 0.6315 0.6315 0.3339 0.3339 0.4570 0.4570 0.3260 0.3260 0.3586 0.3586 0.3568 0.3568 0.2837 0.2199 0.2199 0.2194 0.2004 0.1212 0.1212 0.0422 0.0894 0.1155 0.1444 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.91684465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77304465 PAW double counting = 1704.47012685 -1604.29265498 entropy T*S EENTRO = -0.31863099 eigenvalues EBANDS = -525.91840454 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07223877 eV energy without entropy = -38.75360777 energy(sigma->0) = -38.96602844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.2223231E-04 (-0.1522167E-05) number of electron 64.0000023 magnetization augmentation part -0.5563876 magnetization Broyden mixing: rms(total) = 0.64935E-02 rms(broyden)= 0.64905E-02 rms(prec ) = 0.87856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7662 5.4407 3.1914 2.2326 1.5918 1.5918 1.2427 1.2427 1.0131 1.0131 0.7494 0.7494 0.6672 0.6672 0.3339 0.3339 0.5412 0.5412 0.4495 0.3260 0.3260 0.3582 0.3582 0.3539 0.3539 0.2837 0.2199 0.2199 0.2194 0.2004 0.1212 0.1212 0.0422 0.0894 0.1155 0.1444 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.91387715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77318957 PAW double counting = 1704.45465803 -1604.27706532 entropy T*S EENTRO = -0.31866823 eigenvalues EBANDS = -525.92162280 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07226100 eV energy without entropy = -38.75359277 energy(sigma->0) = -38.96603826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 265 total energy-change (2. order) :-0.1136842E-04 (-0.6247633E-06) number of electron 64.0000023 magnetization augmentation part -0.5568116 magnetization Broyden mixing: rms(total) = 0.45453E-02 rms(broyden)= 0.45444E-02 rms(prec ) = 0.62490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7776 5.5379 3.3177 2.2204 1.8847 1.2718 1.2718 1.0496 1.0496 1.0652 1.0652 0.7595 0.7595 0.7528 0.3339 0.3339 0.5976 0.5976 0.4545 0.4545 0.3260 0.3260 0.3579 0.3579 0.3570 0.3570 0.2837 0.2199 0.2199 0.2194 0.2004 0.1212 0.1212 0.0422 0.0894 0.1155 0.1361 0.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.91671465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77333985 PAW double counting = 1704.44506148 -1604.26761364 entropy T*S EENTRO = -0.31882413 eigenvalues EBANDS = -525.91864619 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07227237 eV energy without entropy = -38.75344824 energy(sigma->0) = -38.96599766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.8416786E-05 (-0.6125702E-06) number of electron 64.0000023 magnetization augmentation part -0.5568116 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.51486653 -Hartree energ DENC = -1292.91575521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77318833 PAW double counting = 1704.39663666 -1604.21925146 entropy T*S EENTRO = -0.31890194 eigenvalues EBANDS = -525.91932207 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07228079 eV energy without entropy = -38.75337884 energy(sigma->0) = -38.96598014 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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1.61679 29 -4.9392 1.55676 30 -4.9307 1.49703 31 -4.9057 1.30644 32 -4.8808 1.10118 33 -4.8536 0.87178 34 -4.8365 0.73039 35 -4.8288 0.66848 36 -4.7889 0.37944 37 -4.7681 0.25550 38 -4.7541 0.18440 39 -4.6505 -0.06442 40 -4.6192 -0.07075 41 -4.5470 -0.04528 42 -4.4340 -0.00876 43 -4.3344 -0.00104 44 -4.2528 -0.00012 45 -4.1821 -0.00001 46 -4.0622 -0.00000 47 -3.9559 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7600 2.00000 2 -16.5794 2.00000 3 -16.3717 2.00000 4 -16.3499 2.00000 5 -13.0006 2.00000 6 -11.7513 2.00000 7 -11.6471 2.00000 8 -11.5825 2.00000 9 -11.5707 2.00000 10 -11.0047 2.00000 11 -7.2772 2.00000 12 -7.1751 2.00000 13 -6.5901 2.00000 14 -6.5571 2.00000 15 -6.4322 2.00000 16 -6.3426 2.00000 17 -5.9860 2.00000 18 -5.6833 2.00000 19 -5.5771 2.00001 20 -5.3809 2.00176 21 -5.3399 2.00432 22 -5.1702 2.05471 23 -5.1574 2.06022 24 -5.1127 2.07091 25 -5.0731 2.05443 26 -5.0265 1.97403 27 -4.9605 1.69291 28 -4.9527 1.64548 29 -4.9204 1.42068 30 -4.9158 1.38571 31 -4.9006 1.26513 32 -4.8777 1.07518 33 -4.8602 0.92656 34 -4.8498 0.84001 35 -4.8266 0.65118 36 -4.8033 0.47678 37 -4.7635 0.23128 38 -4.7549 0.18790 39 -4.6723 -0.04651 40 -4.6321 -0.07037 41 -4.5658 -0.05392 42 -4.4290 -0.00798 43 -4.3349 -0.00105 44 -4.2498 -0.00011 45 -4.1774 -0.00001 46 -4.0656 -0.00000 47 -3.9410 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.919 16.716 -0.000 0.001 0.000 0.001 -0.002 0.000 16.716 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000 -0.000 -0.000 -7.355 0.002 0.001 -10.201 0.003 0.001 0.001 0.001 0.002 -7.356 0.004 0.003 -10.203 0.007 0.000 0.000 0.001 0.004 -7.338 0.001 0.007 -10.175 0.001 0.001 -10.201 0.003 0.001 -13.502 0.004 0.002 -0.002 -0.002 0.003 -10.203 0.007 0.004 -13.504 0.010 0.000 0.000 0.001 0.007 -10.175 0.002 0.010 -13.463 total augmentation occupancy for first ion, spin component: 1 2.803 -0.460 -0.073 0.240 -0.002 0.013 -0.032 -0.001 -0.460 0.185 0.094 -0.318 0.005 -0.012 0.031 -0.001 -0.073 0.094 1.098 -0.045 0.059 -0.048 0.029 -0.023 0.240 -0.318 -0.045 1.175 0.018 0.029 -0.091 0.010 -0.002 0.005 0.059 0.018 1.281 -0.023 0.010 -0.059 0.013 -0.012 -0.048 0.029 -0.023 0.003 -0.004 0.002 -0.032 0.031 0.029 -0.091 0.010 -0.004 0.009 -0.001 -0.001 -0.001 -0.023 0.010 -0.059 0.002 -0.001 0.004 ------------------------ 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 -233.70221 95.15542 -320.97016 4.68206 -55.61893 8.14499 Hartree 358.43122 657.21248 277.17307 -4.30926 -55.23705 -2.47097 E(xc) -195.16173 -195.36496 -195.15696 -0.10206 -0.35589 -0.04232 Local -758.94578 -1380.75789 -586.32776 -6.18621 109.16082 -10.47794 n-local 165.68042 171.98323 164.20314 3.18723 4.69499 1.49847 augment -33.36518 -34.13292 -32.87360 -0.63384 -0.49959 -0.16897 Kinetic 665.16855 655.57306 661.54903 7.71222 4.81093 4.36563 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.4254147 -24.8622983 -26.9339569 4.3501453 6.9552726 0.8488847 in kB -19.6010187 -18.4415790 -19.9782293 3.2267149 5.1590648 0.6296591 external PRESSURE = -19.3402757 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 ----------------------------------------------------------------------------------------------- 0.149E+02 0.242E+01 0.190E+02 -.143E+02 0.118E+00 -.279E+02 -.374E-01 -.382E+01 0.135E+02 -.118E-02 -.295E-02 0.186E-02 0.174E+02 0.204E+02 -.234E+02 -.155E+02 -.230E+02 0.258E+02 -.298E+01 0.405E+01 -.356E+01 0.370E-03 0.134E-02 -.199E-03 -.161E+02 -.134E+02 0.842E+01 0.155E+02 0.144E+02 -.806E+01 0.122E+01 -.168E+01 -.723E+00 -.942E-03 -.483E-03 0.295E-04 0.293E+00 -.136E+02 -.243E+02 0.433E+00 0.141E+02 0.262E+02 -.134E+01 -.856E+00 -.305E+01 -.804E-03 0.202E-02 0.139E-03 -.265E+02 0.381E+01 0.223E+02 0.227E+02 -.594E+01 -.206E+02 0.518E+01 0.306E+01 -.276E+01 -.342E-03 0.489E-03 0.197E-03 -.235E+02 -.430E+01 -.166E+02 0.250E+02 0.502E+01 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-.934E+01 -.140E+02 -.161E-02 -.625E-02 0.603E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.14828 11.77636 7.70000 0.541177 -1.280102 4.721359 14.41972 7.86456 9.37105 -1.066162 1.498199 -1.111024 7.17371 4.93394 5.22165 0.606946 -0.729411 -0.355295 1.25720 3.78682 9.27781 -0.612102 -0.320438 -1.192829 3.78079 0.73573 5.89772 1.380709 0.933965 -1.004983 6.50915 1.44966 10.03961 -0.799518 -0.381742 -0.340422 2.88854 0.11639 9.79753 -1.222611 0.133998 -2.102642 11.95338 1.39794 7.02407 -3.787055 -6.268284 -4.797063 0.42679 9.11959 3.96700 1.838599 -1.959259 -0.810862 2.09411 5.40022 4.66987 -0.248911 0.181739 0.037354 1.34345 7.50892 3.68294 -1.110310 1.701599 0.488449 7.59844 7.87577 2.10320 -0.052782 -0.037174 0.080703 5.12716 1.62195 4.78080 -1.622253 -1.121607 1.468179 12.63042 10.75568 9.75501 -0.110673 -0.828227 -0.675821 1.70180 9.66782 0.70320 -0.156005 0.050854 0.400376 4.10916 8.93374 4.06388 -0.396616 0.208677 0.014776 4.47171 6.61712 8.84915 0.315771 0.085144 0.012410 10.08868 9.09820 9.99992 0.208676 0.375766 -0.112513 14.91576 3.82433 6.42740 0.633198 0.011618 0.964129 12.45514 2.36906 7.62155 3.569962 6.588950 3.549423 10.05321 3.77535 5.57025 0.146384 -0.659820 -0.213985 11.74985 2.19826 4.43656 0.183261 -0.675448 1.012223 0.46312 10.87549 9.02364 1.353646 1.900762 -2.780719 12.29464 4.22033 9.34735 0.362441 -0.074263 -0.044039 13.30601 9.36194 8.26351 0.883170 -0.931609 1.764834 7.45128 9.76313 8.87451 -0.489249 -2.049130 0.095771 6.86901 7.91269 8.83972 0.192115 1.924411 0.034133 12.81085 0.09738 4.19521 -0.365491 0.973067 0.368381 8.38795 2.43067 3.77283 -0.176317 0.747764 0.529696 ----------------------------------------------------------------------------------- total drift: 0.012053 -0.002607 -0.003939 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0722807858 eV energy without entropy= -38.7533788415 energy(sigma->0) = -38.96598014 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.123 1.594 0.001 2.719 2 1.137 1.566 0.000 2.703 3 1.141 1.559 0.000 2.701 4 0.959 0.423 0.001 1.383 5 0.947 0.446 0.010 1.404 6 0.948 0.468 0.001 1.417 7 0.939 0.446 0.004 1.388 8 0.923 0.660 0.059 1.642 9 0.937 0.464 0.010 1.411 10 1.324 2.525 0.000 3.849 11 0.113 0.000 0.000 0.113 12 0.097 0.000 0.000 0.097 13 0.116 0.000 0.000 0.116 14 0.094 0.000 0.000 0.094 15 0.101 0.000 0.000 0.101 16 0.098 0.000 0.000 0.098 17 0.098 0.000 0.000 0.098 18 0.094 0.000 0.000 0.094 19 0.096 0.000 0.000 0.096 20 0.189 0.001 0.000 0.191 21 0.092 0.000 0.000 0.092 22 0.092 0.000 0.000 0.092 23 0.094 0.000 0.000 0.094 24 0.100 0.000 0.000 0.100 25 0.088 0.000 0.000 0.088 26 0.094 0.000 0.000 0.094 27 0.088 0.000 0.000 0.088 28 0.097 0.000 0.000 0.097 29 0.093 0.000 0.000 0.093 -------------------------------------------------- tot 12.31 10.15 0.09 22.55 total amount of memory used by VASP MPI-rank0 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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): 40.159 User time (sec): 38.306 System time (sec): 1.853 Elapsed time (sec): 40.279 Maximum memory used (kb): 1222688. Average memory used (kb): N/A Minor page faults: 215395 Major page faults: 0 Voluntary context switches: 512