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 2024.09.29 05:03:04 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 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 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 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 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 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 = 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 = 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 C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (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 N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.501- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.348- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.573 0.366 0.572- 67 1.49 68 1.50 29 1.71 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.610 0.582 0.341- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73 27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.608 0.384 0.658- 69 1.03 70 1.03 16 1.71 30 0.613 0.257 0.339- 72 1.01 71 1.01 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.585 0.286- 20 0.97 42 0.370 0.561 0.259- 9 1.49 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.401- 10 1.50 45 0.444 0.458 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.570 0.309- 27 1.02 51 0.469 0.578 0.414- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.573- 5 1.10 56 0.535 0.542 0.469- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.584- 16 1.50 69 0.615 0.433 0.674- 29 1.03 70 0.636 0.355 0.672- 29 1.03 71 0.638 0.268 0.295- 30 1.01 72 0.623 0.219 0.380- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.207783750 0.528228380 0.314030030 0.259631250 0.397964510 0.265422520 0.129473160 0.457038930 0.215302210 0.652648660 0.637772870 0.498542070 0.556306040 0.579969560 0.500791900 0.602558410 0.774760160 0.498399590 0.261611640 0.491109150 0.272190800 0.161093040 0.536682470 0.233061690 0.353117140 0.540541290 0.348517550 0.442100890 0.475784850 0.348490720 0.367473570 0.423258620 0.472828590 0.613221460 0.573875030 0.451016130 0.650220770 0.724353550 0.453676810 0.643342900 0.421239290 0.447323260 0.578388660 0.319827830 0.376846600 0.573303550 0.365632160 0.571827720 0.274137250 0.523807680 0.174126120 0.301734080 0.511532310 0.343042660 0.185563830 0.562562290 0.138790070 0.125799280 0.597784970 0.260324410 0.610324960 0.582233640 0.341286040 0.632975770 0.499214830 0.474972120 0.646200500 0.713393240 0.343138090 0.697757510 0.765777470 0.469395600 0.387842810 0.477555180 0.390076030 0.338288340 0.461049570 0.558276700 0.463659530 0.555763090 0.354068690 0.597970480 0.368949390 0.465163090 0.608213020 0.384328670 0.657998200 0.613342300 0.256882450 0.339120920 0.196127540 0.499657970 0.372508590 0.215634020 0.579089580 0.338064000 0.248728770 0.544461610 0.143563410 0.254447820 0.374883830 0.331177100 0.291335570 0.378921030 0.238639250 0.232854700 0.381006810 0.220623840 0.102963870 0.463326990 0.165228350 0.113890240 0.439382520 0.277496530 0.151820060 0.417142810 0.191731570 0.167000740 0.585686490 0.095713230 0.097369120 0.585372510 0.286144340 0.369569730 0.560570110 0.258719150 0.351967770 0.599313040 0.409571980 0.466288430 0.423634400 0.401373850 0.444265660 0.458185710 0.251909070 0.336039770 0.374168510 0.432423980 0.406965420 0.389027290 0.511940230 0.306676500 0.477550070 0.547102720 0.354242910 0.491588480 0.602070170 0.487111640 0.570318170 0.309031540 0.469230090 0.577942690 0.414106080 0.648421820 0.639164830 0.571594990 0.686736040 0.619115430 0.486072590 0.622936190 0.624310610 0.319145270 0.556292740 0.570315650 0.573003240 0.534706130 0.542487820 0.468970380 0.541622540 0.629635800 0.489266800 0.601765850 0.825187060 0.468997450 0.604601890 0.780313660 0.571359010 0.570465370 0.750623970 0.483308300 0.653889950 0.750901180 0.305139940 0.698063320 0.800811040 0.514074230 0.654797840 0.416143860 0.350398680 0.682528200 0.400844770 0.502005900 0.536596620 0.287932870 0.409620070 0.570194290 0.362693420 0.297192160 0.535957640 0.414870170 0.578260880 0.556157520 0.295971010 0.583527680 0.615024200 0.433250320 0.673610060 0.635693330 0.355221060 0.671970150 0.637846070 0.268143800 0.294946230 0.622765420 0.219260530 0.380158170 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 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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 ROPT = -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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 37 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 : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.20778375 0.52822838 0.31403003 0.25963125 0.39796451 0.26542252 0.12947316 0.45703893 0.21530221 0.65264866 0.63777287 0.49854207 0.55630604 0.57996956 0.50079190 0.60255841 0.77476016 0.49839959 0.26161164 0.49110915 0.27219080 0.16109304 0.53668247 0.23306169 0.35311714 0.54054129 0.34851755 0.44210089 0.47578485 0.34849072 0.36747357 0.42325862 0.47282859 0.61322146 0.57387503 0.45101613 0.65022077 0.72435355 0.45367681 0.64334290 0.42123929 0.44732326 0.57838866 0.31982783 0.37684660 0.57330355 0.36563216 0.57182772 0.27413725 0.52380768 0.17412612 0.30173408 0.51153231 0.34304266 0.18556383 0.56256229 0.13879007 0.12579928 0.59778497 0.26032441 0.61032496 0.58223364 0.34128604 0.63297577 0.49921483 0.47497212 0.64620050 0.71339324 0.34313809 0.69775751 0.76577747 0.46939560 0.38784281 0.47755518 0.39007603 0.33828834 0.46104957 0.55827670 0.46365953 0.55576309 0.35406869 0.59797048 0.36894939 0.46516309 0.60821302 0.38432867 0.65799820 0.61334230 0.25688245 0.33912092 0.19612754 0.49965797 0.37250859 0.21563402 0.57908958 0.33806400 0.24872877 0.54446161 0.14356341 0.25444782 0.37488383 0.33117710 0.29133557 0.37892103 0.23863925 0.23285470 0.38100681 0.22062384 0.10296387 0.46332699 0.16522835 0.11389024 0.43938252 0.27749653 0.15182006 0.41714281 0.19173157 0.16700074 0.58568649 0.09571323 0.09736912 0.58537251 0.28614434 0.36956973 0.56057011 0.25871915 0.35196777 0.59931304 0.40957198 0.46628843 0.42363440 0.40137385 0.44426566 0.45818571 0.25190907 0.33603977 0.37416851 0.43242398 0.40696542 0.38902729 0.51194023 0.30667650 0.47755007 0.54710272 0.35424291 0.49158848 0.60207017 0.48711164 0.57031817 0.30903154 0.46923009 0.57794269 0.41410608 0.64842182 0.63916483 0.57159499 0.68673604 0.61911543 0.48607259 0.62293619 0.62431061 0.31914527 0.55629274 0.57031565 0.57300324 0.53470613 0.54248782 0.46897038 0.54162254 0.62963580 0.48926680 0.60176585 0.82518706 0.46899745 0.60460189 0.78031366 0.57135901 0.57046537 0.75062397 0.48330830 0.65388995 0.75090118 0.30513994 0.69806332 0.80081104 0.51407423 0.65479784 0.41614386 0.35039868 0.68252820 0.40084477 0.50200590 0.53659662 0.28793287 0.40962007 0.57019429 0.36269342 0.29719216 0.53595764 0.41487017 0.57826088 0.55615752 0.29597101 0.58352768 0.61502420 0.43325032 0.67361006 0.63569333 0.35522106 0.67197015 0.63784607 0.26814380 0.29494623 0.62276542 0.21926053 0.38015817 position of ions in cartesian coordinates (Angst): 6.23351250 10.56456760 4.71045045 7.78893750 7.95929020 3.98133780 3.88419480 9.14077860 3.22953315 19.57945980 12.75545740 7.47813105 16.68918120 11.59939120 7.51187850 18.07675230 15.49520320 7.47599385 7.84834920 9.82218300 4.08286200 4.83279120 10.73364940 3.49592535 10.59351420 10.81082580 5.22776325 13.26302670 9.51569700 5.22736080 11.02420710 8.46517240 7.09242885 18.39664380 11.47750060 6.76524195 19.50662310 14.48707100 6.80515215 19.30028700 8.42478580 6.70984890 17.35165980 6.39655660 5.65269900 17.19910650 7.31264320 8.57741580 8.22411750 10.47615360 2.61189180 9.05202240 10.23064620 5.14563990 5.56691490 11.25124580 2.08185105 3.77397840 11.95569940 3.90486615 18.30974880 11.64467280 5.11929060 18.98927310 9.98429660 7.12458180 19.38601500 14.26786480 5.14707135 20.93272530 15.31554940 7.04093400 11.63528430 9.55110360 5.85114045 10.14865020 9.22099140 8.37415050 13.90978590 11.11526180 5.31103035 17.93911440 7.37898780 6.97744635 18.24639060 7.68657340 9.86997300 18.40026900 5.13764900 5.08681380 5.88382620 9.99315940 5.58762885 6.46902060 11.58179160 5.07096000 7.46186310 10.88923220 2.15345115 7.63343460 7.49767660 4.96765650 8.74006710 7.57842060 3.57958875 6.98564100 7.62013620 3.30935760 3.08891610 9.26653980 2.47842525 3.41670720 8.78765040 4.16244795 4.55460180 8.34285620 2.87597355 5.01002220 11.71372980 1.43569845 2.92107360 11.70745020 4.29216510 11.08709190 11.21140220 3.88078725 10.55903310 11.98626080 6.14357970 13.98865290 8.47268800 6.02060775 13.32796980 9.16371420 3.77863605 10.08119310 7.48337020 6.48635970 12.20896260 7.78054580 7.67910345 9.20029500 9.55100140 8.20654080 10.62728730 9.83176960 9.03105255 14.61334920 11.40636340 4.63547310 14.07690270 11.55885380 6.21159120 19.45265460 12.78329660 8.57392485 20.60208120 12.38230860 7.29108885 18.68808570 12.48621220 4.78717905 16.68878220 11.40631300 8.59504860 16.04118390 10.84975640 7.03455570 16.24867620 12.59271600 7.33900200 18.05297550 16.50374120 7.03496175 18.13805670 15.60627320 8.57038515 17.11396110 15.01247940 7.24962450 19.61669850 15.01802360 4.57709910 20.94189960 16.01622080 7.71111345 19.64393520 8.32287720 5.25598020 20.47584600 8.01689540 7.53008850 16.09789860 5.75865740 6.14430105 17.10582870 7.25386840 4.45788240 16.07872920 8.29740340 8.67391320 16.68472560 5.91942020 8.75291520 18.45072600 8.66500640 10.10415090 19.07079990 7.10442120 10.07955225 19.13538210 5.36287600 4.42419345 18.68296260 4.38521060 5.70237255 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448542E+04 (-0.4419476E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -19709.99326107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83385795 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00017096 eigenvalues EBANDS = -1102.65038090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.54237191 eV energy without entropy = 1448.54220096 energy(sigma->0) = 1448.54231493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223938E+04 (-0.1148019E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -19709.99326107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83385795 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03393399 eigenvalues EBANDS = -2326.62187489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.60464096 eV energy without entropy = 224.57070697 energy(sigma->0) = 224.59332963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5870709E+03 (-0.5834369E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -19709.99326107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83385795 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02668772 eigenvalues EBANDS = -2913.68549428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.46622471 eV energy without entropy = -362.49291242 energy(sigma->0) = -362.47512061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7089288E+02 (-0.7066314E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -19709.99326107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83385795 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03904260 eigenvalues EBANDS = -2984.59072567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.35910121 eV energy without entropy = -433.39814381 energy(sigma->0) = -433.37211541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1591406E+01 (-0.1588719E+01) number of electron 184.0000032 magnetization augmentation part 8.2828270 magnetization Broyden mixing: rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01 rms(prec ) = 0.44205E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -19709.99326107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83385795 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03930137 eigenvalues EBANDS = -2986.18239028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.95050705 eV energy without entropy = -434.98980843 energy(sigma->0) = -434.96360751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4590867E+02 (-0.1479135E+02) number of electron 184.0000030 magnetization augmentation part 6.3901813 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20138.55694572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12312511 PAW double counting = 10125.00110864 -9979.50833896 entropy T*S EENTRO = 0.04788764 eigenvalues EBANDS = -2531.89241371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04183861 eV energy without entropy = -389.08972625 energy(sigma->0) = -389.05780115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3448633E+01 (-0.1359666E+01) number of electron 184.0000029 magnetization augmentation part 6.0976509 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 1.2888 1.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20281.58360205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.33162623 PAW double counting = 15022.87871274 -14878.10722275 entropy T*S EENTRO = 0.02687417 eigenvalues EBANDS = -2392.88333230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59320557 eV energy without entropy = -385.62007974 energy(sigma->0) = -385.60216363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1472204E+01 (-0.2046551E+00) number of electron 184.0000029 magnetization augmentation part 6.1946982 magnetization Broyden mixing: rms(total) = 0.43046E+00 rms(broyden)= 0.43039E+00 rms(prec ) = 0.44979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4770 2.2801 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20354.65229677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30179141 PAW double counting = 17243.52163480 -17098.95843535 entropy T*S EENTRO = 0.04060886 eigenvalues EBANDS = -2322.11804294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12100161 eV energy without entropy = -384.16161047 energy(sigma->0) = -384.13453790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5467004E+00 (-0.1426882E+00) number of electron 184.0000028 magnetization augmentation part 6.1650017 magnetization Broyden mixing: rms(total) = 0.12997E+00 rms(broyden)= 0.12982E+00 rms(prec ) = 0.14889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 2.2856 1.1179 0.9385 0.9385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20438.00946087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.51889080 PAW double counting = 18939.78406101 -18795.53146473 entropy T*S EENTRO = 0.02588847 eigenvalues EBANDS = -2242.10595432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57430124 eV energy without entropy = -383.60018971 energy(sigma->0) = -383.58293073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5185286E-01 (-0.4059580E-01) number of electron 184.0000028 magnetization augmentation part 6.1575863 magnetization Broyden mixing: rms(total) = 0.96758E-01 rms(broyden)= 0.96607E-01 rms(prec ) = 0.11342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2116 2.3092 1.1242 1.0023 0.8111 0.8111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20454.55979024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.92367519 PAW double counting = 18986.20305547 -18841.91560506 entropy T*S EENTRO = 0.02708416 eigenvalues EBANDS = -2225.94460629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52244838 eV energy without entropy = -383.54953254 energy(sigma->0) = -383.53147643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3889452E-01 (-0.9222087E-02) number of electron 184.0000028 magnetization augmentation part 6.1541540 magnetization Broyden mixing: rms(total) = 0.73849E-01 rms(broyden)= 0.73769E-01 rms(prec ) = 0.90610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2215 2.2403 1.3943 1.1341 1.1341 0.8983 0.5277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20464.37195759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14423020 PAW double counting = 19014.15382512 -18869.84039881 entropy T*S EENTRO = 0.03966963 eigenvalues EBANDS = -2216.35266079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48355386 eV energy without entropy = -383.52322349 energy(sigma->0) = -383.49677707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1237707E-01 (-0.9522494E-02) number of electron 184.0000028 magnetization augmentation part 6.1558018 magnetization Broyden mixing: rms(total) = 0.94602E-01 rms(broyden)= 0.94380E-01 rms(prec ) = 0.10725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1560 2.0178 2.0178 1.0660 1.0660 0.7647 0.7647 0.3953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20481.75101208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41965165 PAW double counting = 18998.88007505 -18854.50444371 entropy T*S EENTRO = 0.04106056 eigenvalues EBANDS = -2199.30024665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47117679 eV energy without entropy = -383.51223735 energy(sigma->0) = -383.48486364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1901732E-01 (-0.1464673E-01) number of electron 184.0000028 magnetization augmentation part 6.1523132 magnetization Broyden mixing: rms(total) = 0.61114E-01 rms(broyden)= 0.60847E-01 rms(prec ) = 0.73658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1262 2.1574 2.1574 1.0664 1.0664 0.8575 0.8575 0.4235 0.4235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20489.84492313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56121855 PAW double counting = 18987.13580175 -18842.74113191 entropy T*S EENTRO = 0.04282015 eigenvalues EBANDS = -2191.34968327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45215946 eV energy without entropy = -383.49497961 energy(sigma->0) = -383.46643285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1013021E-01 (-0.4776412E-02) number of electron 184.0000028 magnetization augmentation part 6.1499770 magnetization Broyden mixing: rms(total) = 0.30532E-01 rms(broyden)= 0.30384E-01 rms(prec ) = 0.41582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 2.6343 2.6343 1.1117 1.1117 0.9195 0.9195 0.9128 0.4117 0.4117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20500.37461766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73460733 PAW double counting = 18980.18352169 -18835.76746293 entropy T*S EENTRO = 0.03997665 eigenvalues EBANDS = -2181.00179272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44202925 eV energy without entropy = -383.48200589 energy(sigma->0) = -383.45535480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1804642E-02 (-0.1498825E-02) number of electron 184.0000028 magnetization augmentation part 6.1483425 magnetization Broyden mixing: rms(total) = 0.27200E-01 rms(broyden)= 0.27143E-01 rms(prec ) = 0.34002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2270 3.0445 2.5467 1.1313 1.1313 1.0970 0.9392 0.9392 0.5900 0.4252 0.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20519.02554058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00061794 PAW double counting = 18958.13508041 -18813.68276982 entropy T*S EENTRO = 0.03948327 eigenvalues EBANDS = -2162.65083423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44022461 eV energy without entropy = -383.47970787 energy(sigma->0) = -383.45338570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5180319E-02 (-0.8363918E-03) number of electron 184.0000028 magnetization augmentation part 6.1479480 magnetization Broyden mixing: rms(total) = 0.31302E-01 rms(broyden)= 0.31245E-01 rms(prec ) = 0.36213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 3.3843 2.5057 1.1383 1.1383 1.1102 0.9877 0.9877 0.6611 0.5330 0.4552 0.4552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20526.21545576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07850765 PAW double counting = 18947.18847023 -18802.73013159 entropy T*S EENTRO = 0.04038581 eigenvalues EBANDS = -2155.55091965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44540493 eV energy without entropy = -383.48579073 energy(sigma->0) = -383.45886686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6034620E-02 (-0.2285725E-03) number of electron 184.0000028 magnetization augmentation part 6.1467415 magnetization Broyden mixing: rms(total) = 0.15066E-01 rms(broyden)= 0.15003E-01 rms(prec ) = 0.19159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 3.9520 2.4745 1.6414 0.9812 0.9812 1.1269 1.1269 0.9314 0.9314 0.4424 0.4424 0.4795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20532.67566007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13130774 PAW double counting = 18934.26506665 -18789.80193623 entropy T*S EENTRO = 0.03959815 eigenvalues EBANDS = -2149.15355418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45143955 eV energy without entropy = -383.49103770 energy(sigma->0) = -383.46463893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1214762E-01 (-0.4449496E-03) number of electron 184.0000028 magnetization augmentation part 6.1458852 magnetization Broyden mixing: rms(total) = 0.16511E-01 rms(broyden)= 0.16436E-01 rms(prec ) = 0.18688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 4.3939 2.5006 2.0394 1.3004 1.0450 1.0450 1.0191 1.0191 0.8114 0.8114 0.4409 0.4409 0.4801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20540.60164643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18177336 PAW double counting = 18924.20620749 -18779.74144122 entropy T*S EENTRO = 0.03974175 eigenvalues EBANDS = -2141.29196050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46358717 eV energy without entropy = -383.50332892 energy(sigma->0) = -383.47683442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8154148E-02 (-0.1646349E-03) number of electron 184.0000028 magnetization augmentation part 6.1464963 magnetization Broyden mixing: rms(total) = 0.59880E-02 rms(broyden)= 0.59439E-02 rms(prec ) = 0.74709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4550 5.4798 2.6910 2.4792 1.4902 1.0273 1.0273 1.1272 1.1272 0.8972 0.8972 0.7586 0.4409 0.4409 0.4859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20544.23959391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18748035 PAW double counting = 18920.64622035 -18776.18029853 entropy T*S EENTRO = 0.03958634 eigenvalues EBANDS = -2137.66887429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47174131 eV energy without entropy = -383.51132765 energy(sigma->0) = -383.48493676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9087578E-02 (-0.1227685E-03) number of electron 184.0000028 magnetization augmentation part 6.1465786 magnetization Broyden mixing: rms(total) = 0.85160E-02 rms(broyden)= 0.84923E-02 rms(prec ) = 0.95498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 6.0069 2.9101 2.4778 1.3105 1.2295 1.2295 1.0741 1.0741 0.8593 0.8593 0.8092 0.8092 0.4403 0.4403 0.4777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20547.38622351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19193495 PAW double counting = 18924.83520082 -18780.36931403 entropy T*S EENTRO = 0.03979136 eigenvalues EBANDS = -2134.53595687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48082889 eV energy without entropy = -383.52062026 energy(sigma->0) = -383.49409268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3049392E-02 (-0.2163630E-04) number of electron 184.0000028 magnetization augmentation part 6.1464446 magnetization Broyden mixing: rms(total) = 0.44773E-02 rms(broyden)= 0.44660E-02 rms(prec ) = 0.50584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 6.2788 2.9368 2.4708 1.4009 1.4009 1.2519 1.0155 1.0155 1.0015 1.0015 0.8678 0.8678 0.6472 0.4403 0.4403 0.4806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20548.10705793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19056126 PAW double counting = 18927.19755896 -18782.73152735 entropy T*S EENTRO = 0.03958140 eigenvalues EBANDS = -2133.81673301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48387828 eV energy without entropy = -383.52345968 energy(sigma->0) = -383.49707208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2899707E-02 (-0.2142787E-04) number of electron 184.0000028 magnetization augmentation part 6.1463658 magnetization Broyden mixing: rms(total) = 0.18393E-02 rms(broyden)= 0.18241E-02 rms(prec ) = 0.23322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 7.0183 3.1954 2.1765 2.1765 1.3334 1.3334 1.1077 1.1077 1.0246 1.0246 0.8496 0.8496 0.7814 0.7814 0.4403 0.4403 0.4799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20548.48146848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18663430 PAW double counting = 18929.96451914 -18785.49766493 entropy T*S EENTRO = 0.03948211 eigenvalues EBANDS = -2133.44201853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48677799 eV energy without entropy = -383.52626010 energy(sigma->0) = -383.49993869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3182629E-02 (-0.1489381E-04) number of electron 184.0000028 magnetization augmentation part 6.1462985 magnetization Broyden mixing: rms(total) = 0.15360E-02 rms(broyden)= 0.15353E-02 rms(prec ) = 0.18025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5629 7.4590 3.5183 2.2573 2.2573 1.2169 1.2169 1.2636 1.2636 1.0150 1.0150 0.8678 0.8678 0.9110 0.9110 0.7302 0.4403 0.4403 0.4798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20548.90584683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18162529 PAW double counting = 18933.35117782 -18788.88353816 entropy T*S EENTRO = 0.03945389 eigenvalues EBANDS = -2133.01657102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48996062 eV energy without entropy = -383.52941451 energy(sigma->0) = -383.50311192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1156208E-02 (-0.3771895E-05) number of electron 184.0000028 magnetization augmentation part 6.1462299 magnetization Broyden mixing: rms(total) = 0.13275E-02 rms(broyden)= 0.13262E-02 rms(prec ) = 0.15384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6195 7.7422 3.9106 2.4300 2.4300 1.5766 1.5766 1.1720 1.1720 1.0514 1.0514 0.8671 0.8671 0.9568 0.9568 0.9222 0.7271 0.4403 0.4403 0.4799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20549.04426446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18010599 PAW double counting = 18933.91181108 -18789.44432842 entropy T*S EENTRO = 0.03944793 eigenvalues EBANDS = -2132.87762734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49111683 eV energy without entropy = -383.53056476 energy(sigma->0) = -383.50426614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1208288E-02 (-0.6413741E-05) number of electron 184.0000028 magnetization augmentation part 6.1462009 magnetization Broyden mixing: rms(total) = 0.74048E-03 rms(broyden)= 0.73990E-03 rms(prec ) = 0.85962E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6357 7.8996 4.4222 2.5382 2.5382 1.6253 1.4778 1.1404 1.1404 1.1931 1.0700 1.0700 0.9824 0.9824 0.8624 0.8624 0.8134 0.7344 0.4403 0.4403 0.4799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20549.08672025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17702913 PAW double counting = 18933.10465082 -18788.63716862 entropy T*S EENTRO = 0.03946374 eigenvalues EBANDS = -2132.83331832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49232512 eV energy without entropy = -383.53178885 energy(sigma->0) = -383.50547969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3559971E-03 (-0.9898351E-06) number of electron 184.0000028 magnetization augmentation part 6.1461698 magnetization Broyden mixing: rms(total) = 0.35780E-03 rms(broyden)= 0.35613E-03 rms(prec ) = 0.43993E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6624 8.1700 4.7873 2.5857 2.5857 1.6849 1.6849 1.2035 1.2035 1.2904 1.1111 1.1111 1.0126 1.0126 0.8581 0.8581 0.8363 0.8363 0.7166 0.4403 0.4403 0.4799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20549.12939874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17707277 PAW double counting = 18933.33063380 -18788.86326844 entropy T*S EENTRO = 0.03946210 eigenvalues EBANDS = -2132.79092101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49268111 eV energy without entropy = -383.53214322 energy(sigma->0) = -383.50583515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1830579E-03 (-0.9866315E-06) number of electron 184.0000028 magnetization augmentation part 6.1461939 magnetization Broyden mixing: rms(total) = 0.37151E-03 rms(broyden)= 0.37100E-03 rms(prec ) = 0.42746E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6804 8.2794 5.2842 2.7434 2.5795 1.7468 1.7468 1.4387 1.1620 1.1620 1.1670 1.1670 1.0114 1.0114 0.8597 0.8597 0.9154 0.9154 0.8287 0.7303 0.4403 0.4403 0.4799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20549.15624775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17680224 PAW double counting = 18933.40610072 -18788.93873450 entropy T*S EENTRO = 0.03944897 eigenvalues EBANDS = -2132.76397223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49286417 eV energy without entropy = -383.53231314 energy(sigma->0) = -383.50601383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1304663E-03 (-0.3717174E-06) number of electron 184.0000028 magnetization augmentation part 6.1461905 magnetization Broyden mixing: rms(total) = 0.20634E-03 rms(broyden)= 0.20596E-03 rms(prec ) = 0.25212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7178 8.6144 5.5145 3.0810 2.6111 2.0360 1.5444 1.5444 1.2493 1.2493 1.3302 1.0133 1.0133 1.0945 1.0945 0.8605 0.8605 0.9226 0.9226 0.4403 0.4403 0.8671 0.4799 0.7261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20549.16694176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17676978 PAW double counting = 18932.94210607 -18788.47484810 entropy T*S EENTRO = 0.03944435 eigenvalues EBANDS = -2132.75326338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49299464 eV energy without entropy = -383.53243899 energy(sigma->0) = -383.50614276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9203035E-04 (-0.4410359E-06) number of electron 184.0000028 magnetization augmentation part 6.1461911 magnetization Broyden mixing: rms(total) = 0.20078E-03 rms(broyden)= 0.20035E-03 rms(prec ) = 0.22349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7249 8.6353 5.9305 3.2420 2.3395 2.1855 2.1855 1.1688 1.1688 1.3211 1.3211 1.0211 1.0211 1.1198 1.1198 1.0311 1.0311 0.8619 0.8619 0.8723 0.8723 0.4403 0.4403 0.4799 0.7255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20549.18307876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17673257 PAW double counting = 18932.47201511 -18788.00477525 entropy T*S EENTRO = 0.03944850 eigenvalues EBANDS = -2132.73716724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49308667 eV energy without entropy = -383.53253517 energy(sigma->0) = -383.50623617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3474881E-04 (-0.1426959E-06) number of electron 184.0000028 magnetization augmentation part 6.1461887 magnetization Broyden mixing: rms(total) = 0.93030E-04 rms(broyden)= 0.92876E-04 rms(prec ) = 0.10993E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7585 8.7062 6.2283 3.7436 2.5417 2.5417 1.6929 1.2404 1.2404 1.4895 1.4895 1.0251 1.0251 1.1282 1.1282 1.1419 1.1419 0.8610 0.8610 0.4403 0.4403 0.8985 0.8985 0.8523 0.7265 0.4799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20549.19335209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17688052 PAW double counting = 18932.62893909 -18788.16170902 entropy T*S EENTRO = 0.03944342 eigenvalues EBANDS = -2132.72706173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49312142 eV energy without entropy = -383.53256484 energy(sigma->0) = -383.50626922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2533552E-04 (-0.1594695E-06) number of electron 184.0000028 magnetization augmentation part 6.1461957 magnetization Broyden mixing: rms(total) = 0.12290E-03 rms(broyden)= 0.12269E-03 rms(prec ) = 0.13314E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7714 8.8003 6.4001 3.9812 2.5506 2.5506 2.0637 2.0637 1.1586 1.1586 1.3182 1.1587 1.1587 1.0250 1.0250 1.1061 1.1061 0.8606 0.8606 0.4403 0.4403 0.4799 0.9424 0.9424 0.8697 0.8697 0.7263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20549.19942943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17688119 PAW double counting = 18932.63041884 -18788.16316369 entropy T*S EENTRO = 0.03944044 eigenvalues EBANDS = -2132.72103250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49314675 eV energy without entropy = -383.53258719 energy(sigma->0) = -383.50629357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8921257E-05 (-0.5254094E-07) number of electron 184.0000028 magnetization augmentation part 6.1461957 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.50203280 -Hartree energ DENC = -20549.19956086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17684885 PAW double counting = 18932.67149586 -18788.20422359 entropy T*S EENTRO = 0.03944193 eigenvalues EBANDS = -2132.72089626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49315567 eV energy without entropy = -383.53259760 energy(sigma->0) = -383.50630298 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5719 2 -57.4043 3 -57.9612 4 -57.6627 5 -57.5709 6 -58.0359 7 -93.0496 8 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-.196E+01 0.548E+01 -.438E+01 0.537E-04 -.120E-03 0.143E-03 ----------------------------------------------------------------------------------------------- 0.391E+02 -.588E+02 -.326E+02 -.526E-12 0.128E-12 -.220E-12 -.391E+02 0.588E+02 0.326E+02 -.163E-03 -.164E-02 0.315E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23351 10.56457 4.71045 -0.011835 -0.005586 -0.004922 7.78894 7.95929 3.98134 -0.014176 -0.011180 -0.003289 3.88419 9.14078 3.22953 -0.008477 0.001517 -0.004132 19.57946 12.75546 7.47813 0.026821 -0.012028 0.003608 16.68918 11.59939 7.51188 0.032748 -0.040020 0.014015 18.07675 15.49520 7.47599 0.005817 -0.003568 -0.004836 7.84835 9.82218 4.08286 0.084556 0.017719 0.052724 4.83279 10.73365 3.49593 0.005301 -0.000888 0.007845 10.59351 10.81083 5.22776 0.063732 -0.023734 -0.015258 13.26303 9.51570 5.22736 -0.010985 0.006029 0.038227 11.02421 8.46517 7.09243 -0.005047 0.058088 -0.006145 18.39664 11.47750 6.76524 -0.038156 0.073505 -0.051120 19.50662 14.48707 6.80515 -0.029970 0.002941 -0.025344 19.30029 8.42479 6.70985 -0.035023 -0.036109 -0.108674 17.35166 6.39656 5.65270 0.071991 -0.152246 -0.147584 17.19911 7.31264 8.57742 -0.372384 -0.164074 -0.486955 8.22412 10.47615 2.61189 -0.015461 0.004251 -0.020759 9.05202 10.23065 5.14564 -0.120273 -0.030081 -0.052271 5.56691 11.25125 2.08185 -0.006076 0.005821 -0.005445 3.77398 11.95570 3.90487 -0.004297 0.007897 -0.000129 18.30975 11.64467 5.11929 0.004770 -0.006619 0.049083 18.98927 9.98430 7.12458 0.025092 -0.046559 0.035436 19.38601 14.26786 5.14707 -0.006892 -0.010451 0.029104 20.93273 15.31555 7.04093 0.027540 0.044607 0.030424 11.63528 9.55110 5.85114 -0.014190 -0.011366 0.006360 10.14865 9.22099 8.37415 -0.027695 -0.041935 -0.050458 13.90979 11.11526 5.31103 0.002437 0.009246 -0.001653 17.93911 7.37899 6.97745 0.048818 0.107319 0.212645 18.24639 7.68657 9.86997 0.893298 0.204729 0.575010 18.40027 5.13765 5.08681 -0.244271 0.258790 -0.025532 5.88383 9.99316 5.58763 0.004982 0.005625 0.000736 6.46902 11.58179 5.07096 0.002271 0.000768 0.000246 7.46186 10.88923 2.15345 0.014454 -0.016789 0.010597 7.63343 7.49768 4.96766 -0.005600 -0.000988 0.007936 8.74007 7.57842 3.57959 0.002521 -0.004745 -0.002148 6.98564 7.62014 3.30936 0.000628 -0.005089 0.003030 3.08892 9.26654 2.47843 0.006277 0.000446 0.003326 3.41671 8.78765 4.16245 -0.000455 0.003011 -0.004167 4.55460 8.34286 2.87597 -0.003890 -0.001612 -0.001449 5.01002 11.71373 1.43570 0.000631 0.002251 -0.002251 2.92107 11.70745 4.29217 -0.001622 -0.004041 0.001090 11.08709 11.21140 3.88079 -0.000544 0.008589 -0.000975 10.55903 11.98626 6.14358 -0.006039 0.016124 0.017779 13.98865 8.47269 6.02061 -0.001493 0.002809 -0.015231 13.32797 9.16371 3.77864 -0.009897 -0.019454 -0.025210 10.08119 7.48337 6.48636 -0.011267 -0.015152 -0.001034 12.20896 7.78055 7.67910 0.007747 -0.009119 0.007928 9.20030 9.55100 8.20654 0.017479 -0.008727 0.000097 10.62729 9.83177 9.03105 0.017123 0.027111 0.025144 14.61335 11.40636 4.63547 0.006158 -0.004242 -0.016831 14.07690 11.55885 6.21159 -0.021673 0.001198 -0.014867 19.45265 12.78330 8.57392 0.013595 0.009844 0.005534 20.60208 12.38231 7.29109 0.011262 0.007932 0.004761 18.68809 12.48621 4.78718 -0.006176 -0.003736 0.009182 16.68878 11.40631 8.59505 0.020628 0.008904 -0.000355 16.04118 10.84976 7.03456 -0.025269 -0.009237 0.017620 16.24868 12.59272 7.33900 -0.013693 0.018713 -0.001441 18.05298 16.50374 7.03496 0.001187 0.000856 0.000299 18.13806 15.60627 8.57039 0.006860 0.000628 -0.009389 17.11396 15.01248 7.24962 0.005397 -0.001491 -0.002988 19.61670 15.01802 4.57710 0.006931 0.012675 -0.008544 20.94190 16.01622 7.71111 0.001573 -0.014229 -0.016032 19.64394 8.32288 5.25598 0.003484 0.004400 0.040913 20.47585 8.01690 7.53009 0.010431 -0.003486 0.023835 16.09790 5.75866 6.14430 -0.012022 0.001987 0.017288 17.10583 7.25387 4.45788 0.003544 -0.000887 0.018384 16.07873 8.29740 8.67391 0.029480 -0.020995 0.010923 16.68473 5.91942 8.75292 0.031114 0.054587 0.010756 18.45073 8.66501 10.10415 -0.124967 -0.353099 -0.091388 19.07080 7.10442 10.07955 -0.450809 0.262775 -0.120065 19.13538 5.36288 4.42419 0.072547 0.008399 -0.057745 18.68296 4.38521 5.70237 0.069402 -0.168528 0.114732 ----------------------------------------------------------------------------------- total drift: 0.028283 -0.037048 0.018299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4931556736 eV energy without entropy= -383.5325975999 energy(sigma->0) = -383.50630298 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.494 0.013 2.179 5 0.673 1.506 0.017 2.196 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.332 1.958 8 0.672 0.958 0.318 1.948 9 0.677 0.962 0.267 1.906 10 0.679 0.984 0.239 1.901 11 0.679 0.981 0.234 1.894 12 0.666 0.961 0.336 1.963 13 0.672 0.959 0.318 1.949 14 0.673 0.965 0.274 1.913 15 0.678 0.980 0.235 1.894 16 0.680 0.984 0.240 1.903 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.979 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.965 2.235 0.014 3.213 28 0.974 2.195 0.006 3.176 29 0.963 2.231 0.014 3.207 30 0.964 2.236 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.158 0.004 0.000 0.162 70 0.158 0.004 0.000 0.162 71 0.161 0.004 0.000 0.166 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 708.790 User time (sec): 640.216 System time (sec): 68.574 Elapsed time (sec): 710.988 Maximum memory used (kb): 1304584. Average memory used (kb): N/A Minor page faults: 382059 Major page faults: 0 Voluntary context switches: 12648