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 03:12:39 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 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.639 0.642 0.472- 53 1.10 52 1.10 12 1.85 13 1.85 5 0.547 0.586 0.486- 56 1.09 55 1.10 57 1.11 12 1.84 6 0.586 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.456 0.472 0.370- 45 1.50 44 1.51 27 1.73 25 1.74 11 0.383 0.420 0.500- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.601 0.578 0.428- 22 1.64 21 1.67 5 1.84 4 1.85 13 0.634 0.728 0.427- 24 1.66 23 1.68 4 1.85 6 1.87 14 0.627 0.423 0.421- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.557 0.368 0.546- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.290 0.521 0.201- 33 0.98 7 1.65 18 0.318 0.509 0.370- 9 1.65 7 1.65 19 0.202 0.560 0.165- 40 0.97 8 1.68 20 0.142 0.595 0.286- 41 0.97 8 1.67 21 0.593 0.585 0.318- 54 0.99 12 1.67 22 0.617 0.502 0.448- 12 1.64 14 1.65 23 0.630 0.716 0.317- 61 0.97 13 1.68 24 0.682 0.769 0.443- 62 0.97 13 1.66 25 0.403 0.473 0.416- 10 1.74 9 1.75 11 1.75 26 0.355 0.458 0.585- 48 1.02 49 1.02 11 1.72 27 0.469 0.556 0.363- 50 1.01 51 1.01 10 1.73 28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76 29 0.593 0.387 0.632- 69 1.02 70 1.02 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73 31 0.212 0.497 0.399- 1 1.10 32 0.232 0.576 0.365- 1 1.10 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.357- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.192- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.114 0.582 0.313- 20 0.97 42 0.385 0.557 0.284- 9 1.48 43 0.368 0.596 0.436- 9 1.49 44 0.482 0.423 0.426- 10 1.51 45 0.460 0.451 0.274- 10 1.50 46 0.352 0.371 0.459- 11 1.49 47 0.423 0.386 0.538- 11 1.49 48 0.323 0.475 0.574- 26 1.02 49 0.371 0.489 0.629- 26 1.02 50 0.498 0.566 0.332- 27 1.01 51 0.470 0.577 0.425- 27 1.01 52 0.632 0.642 0.544- 4 1.10 53 0.673 0.623 0.460- 4 1.10 54 0.606 0.627 0.293- 21 0.99 55 0.544 0.576 0.559- 5 1.10 56 0.533 0.541 0.455- 5 1.09 57 0.528 0.631 0.466- 5 1.11 58 0.586 0.828 0.443- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.638 0.754 0.279- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.639 0.419 0.324- 14 1.49 64 0.666 0.404 0.476- 14 1.49 65 0.520 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.553- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.647- 29 1.02 70 0.620 0.358 0.646- 29 1.02 71 0.622 0.271 0.269- 30 1.02 72 0.607 0.222 0.354- 30 1.02 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) 0.223983250 0.525258320 0.340424100 0.275988550 0.395089330 0.291678670 0.145769280 0.454005890 0.241697330 0.639153160 0.642187880 0.472218400 0.546831960 0.585593930 0.486268350 0.586288260 0.777543500 0.472028590 0.277914430 0.488301970 0.298655390 0.177339460 0.533722740 0.259489790 0.368971230 0.537704910 0.374208650 0.455604150 0.471718510 0.369613040 0.383252380 0.419519170 0.500094140 0.600547940 0.578433400 0.427652740 0.634183050 0.727889790 0.426974610 0.627198450 0.423424530 0.420515560 0.562167290 0.322583930 0.350286550 0.557160030 0.368415630 0.545582940 0.290489300 0.521198160 0.200740640 0.317547110 0.508891720 0.369804830 0.201818600 0.559783790 0.165291280 0.141941030 0.594762910 0.286474390 0.593437420 0.585432570 0.317942060 0.617186280 0.501802810 0.448161030 0.629631410 0.716304000 0.316743290 0.681573290 0.769148470 0.442772870 0.402530700 0.473469040 0.416322860 0.354501040 0.458195150 0.585005270 0.469027540 0.555532230 0.363314380 0.581680530 0.371956040 0.439015670 0.592545300 0.387284690 0.632052470 0.597141710 0.259945540 0.312838210 0.212405160 0.496632330 0.398913280 0.231870970 0.576074190 0.364598520 0.264996480 0.541462420 0.170050120 0.270820190 0.372049800 0.357494790 0.307698280 0.376003150 0.264922380 0.249212640 0.377995010 0.246979640 0.119250560 0.460222800 0.191665110 0.130237390 0.436303900 0.303918520 0.168166030 0.414175370 0.218123250 0.183271240 0.582712710 0.121981840 0.113560760 0.582380460 0.312592640 0.385320350 0.557218990 0.284470450 0.368379890 0.596283990 0.435881800 0.482174590 0.423430090 0.425596230 0.460091490 0.451114820 0.273673450 0.352074800 0.370627200 0.459276870 0.423266360 0.386027440 0.538357200 0.322891940 0.474612730 0.573654880 0.370634480 0.488633970 0.628814290 0.498287790 0.565757540 0.332347230 0.470057560 0.577070210 0.424524620 0.632302470 0.641888760 0.544444370 0.672895060 0.623023990 0.460134980 0.606094250 0.626990070 0.293107770 0.544067890 0.576358470 0.558500080 0.533005570 0.540672990 0.455066020 0.527904810 0.630639120 0.466089970 0.585539450 0.827982230 0.442629220 0.588310710 0.783197680 0.544949550 0.554163800 0.753574730 0.456887960 0.637506720 0.753792100 0.278807050 0.681801280 0.803885570 0.487694690 0.638540270 0.419049090 0.323851640 0.666299610 0.403728060 0.475579570 0.520421660 0.290680830 0.383159970 0.553959750 0.365581390 0.270955340 0.520268960 0.417992180 0.553325650 0.539790650 0.299083390 0.557087390 0.598780710 0.435915870 0.647369550 0.619531120 0.358179040 0.645772520 0.621761150 0.271079930 0.268622050 0.606658910 0.222117850 0.354067540 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) 0.22398325 0.52525832 0.34042410 0.27598855 0.39508933 0.29167867 0.14576928 0.45400589 0.24169733 0.63915316 0.64218788 0.47221840 0.54683196 0.58559393 0.48626835 0.58628826 0.77754350 0.47202859 0.27791443 0.48830197 0.29865539 0.17733946 0.53372274 0.25948979 0.36897123 0.53770491 0.37420865 0.45560415 0.47171851 0.36961304 0.38325238 0.41951917 0.50009414 0.60054794 0.57843340 0.42765274 0.63418305 0.72788979 0.42697461 0.62719845 0.42342453 0.42051556 0.56216729 0.32258393 0.35028655 0.55716003 0.36841563 0.54558294 0.29048930 0.52119816 0.20074064 0.31754711 0.50889172 0.36980483 0.20181860 0.55978379 0.16529128 0.14194103 0.59476291 0.28647439 0.59343742 0.58543257 0.31794206 0.61718628 0.50180281 0.44816103 0.62963141 0.71630400 0.31674329 0.68157329 0.76914847 0.44277287 0.40253070 0.47346904 0.41632286 0.35450104 0.45819515 0.58500527 0.46902754 0.55553223 0.36331438 0.58168053 0.37195604 0.43901567 0.59254530 0.38728469 0.63205247 0.59714171 0.25994554 0.31283821 0.21240516 0.49663233 0.39891328 0.23187097 0.57607419 0.36459852 0.26499648 0.54146242 0.17005012 0.27082019 0.37204980 0.35749479 0.30769828 0.37600315 0.26492238 0.24921264 0.37799501 0.24697964 0.11925056 0.46022280 0.19166511 0.13023739 0.43630390 0.30391852 0.16816603 0.41417537 0.21812325 0.18327124 0.58271271 0.12198184 0.11356076 0.58238046 0.31259264 0.38532035 0.55721899 0.28447045 0.36837989 0.59628399 0.43588180 0.48217459 0.42343009 0.42559623 0.46009149 0.45111482 0.27367345 0.35207480 0.37062720 0.45927687 0.42326636 0.38602744 0.53835720 0.32289194 0.47461273 0.57365488 0.37063448 0.48863397 0.62881429 0.49828779 0.56575754 0.33234723 0.47005756 0.57707021 0.42452462 0.63230247 0.64188876 0.54444437 0.67289506 0.62302399 0.46013498 0.60609425 0.62699007 0.29310777 0.54406789 0.57635847 0.55850008 0.53300557 0.54067299 0.45506602 0.52790481 0.63063912 0.46608997 0.58553945 0.82798223 0.44262922 0.58831071 0.78319768 0.54494955 0.55416380 0.75357473 0.45688796 0.63750672 0.75379210 0.27880705 0.68180128 0.80388557 0.48769469 0.63854027 0.41904909 0.32385164 0.66629961 0.40372806 0.47557957 0.52042166 0.29068083 0.38315997 0.55395975 0.36558139 0.27095534 0.52026896 0.41799218 0.55332565 0.53979065 0.29908339 0.55708739 0.59878071 0.43591587 0.64736955 0.61953112 0.35817904 0.64577252 0.62176115 0.27107993 0.26862205 0.60665891 0.22211785 0.35406754 position of ions in cartesian coordinates (Angst): 6.71949750 10.50516640 5.10636150 8.27965650 7.90178660 4.37518005 4.37307840 9.08011780 3.62545995 19.17459480 12.84375760 7.08327600 16.40495880 11.71187860 7.29402525 17.58864780 15.55087000 7.08042885 8.33743290 9.76603940 4.47983085 5.32018380 10.67445480 3.89234685 11.06913690 10.75409820 5.61312975 13.66812450 9.43437020 5.54419560 11.49757140 8.39038340 7.50141210 18.01643820 11.56866800 6.41479110 19.02549150 14.55779580 6.40461915 18.81595350 8.46849060 6.30773340 16.86501870 6.45167860 5.25429825 16.71480090 7.36831260 8.18374410 8.71467900 10.42396320 3.01110960 9.52641330 10.17783440 5.54707245 6.05455800 11.19567580 2.47936920 4.25823090 11.89525820 4.29711585 17.80312260 11.70865140 4.76913090 18.51558840 10.03605620 6.72241545 18.88894230 14.32608000 4.75114935 20.44719870 15.38296940 6.64159305 12.07592100 9.46938080 6.24484290 10.63503120 9.16390300 8.77507905 14.07082620 11.11064460 5.44971570 17.45041590 7.43912080 6.58523505 17.77635900 7.74569380 9.48078705 17.91425130 5.19891080 4.69257315 6.37215480 9.93264660 5.98369920 6.95612910 11.52148380 5.46897780 7.94989440 10.82924840 2.55075180 8.12460570 7.44099600 5.36242185 9.23094840 7.52006300 3.97383570 7.47637920 7.55990020 3.70469460 3.57751680 9.20445600 2.87497665 3.90712170 8.72607800 4.55877780 5.04498090 8.28350740 3.27184875 5.49813720 11.65425420 1.82972760 3.40682280 11.64760920 4.68888960 11.55961050 11.14437980 4.26705675 11.05139670 11.92567980 6.53822700 14.46523770 8.46860180 6.38394345 13.80274470 9.02229640 4.10510175 10.56224400 7.41254400 6.88915305 12.69799080 7.72054880 8.07535800 9.68675820 9.49225460 8.60482320 11.11903440 9.77267940 9.43221435 14.94863370 11.31515080 4.98520845 14.10172680 11.54140420 6.36786930 18.96907410 12.83777520 8.16666555 20.18685180 12.46047980 6.90202470 18.18282750 12.53980140 4.39661655 16.32203670 11.52716940 8.37750120 15.99016710 10.81345980 6.82599030 15.83714430 12.61278240 6.99134955 17.56618350 16.55964460 6.63943830 17.64932130 15.66395360 8.17424325 16.62491400 15.07149460 6.85331940 19.12520160 15.07584200 4.18210575 20.45403840 16.07771140 7.31542035 19.15620810 8.38098180 4.85777460 19.98898830 8.07456120 7.13369355 15.61264980 5.81361660 5.74739955 16.61879250 7.31162780 4.06433010 15.60806880 8.35984360 8.29988475 16.19371950 5.98166780 8.35631085 17.96342130 8.71831740 9.71054325 18.58593360 7.16358080 9.68658780 18.65283450 5.42159860 4.02933075 18.19976730 4.44235700 5.31101310 -------------------------------------------------------------------------------------------------------- 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 563055. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8023. 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 2419 Maximum index for augmentation-charges 1421 (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) : 0.1452517E+04 (-0.4426474E+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 = 15567.57707831 -Hartree energ DENC = -21080.52726035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70393886 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00798618 eigenvalues EBANDS = -1105.09465771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.51703747 eV energy without entropy = 1452.50905129 energy(sigma->0) = 1452.51437541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221535E+04 (-0.1146949E+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 = 15567.57707831 -Hartree energ DENC = -21080.52726035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70393886 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02527829 eigenvalues EBANDS = -2326.64673465 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.98225264 eV energy without entropy = 230.95697435 energy(sigma->0) = 230.97382655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5930234E+03 (-0.5888328E+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 = 15567.57707831 -Hartree energ DENC = -21080.52726035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70393886 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02736785 eigenvalues EBANDS = -2919.67227406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.04119721 eV energy without entropy = -362.06856506 energy(sigma->0) = -362.05031983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7060318E+02 (-0.7032120E+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 = 15567.57707831 -Hartree energ DENC = -21080.52726035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70393886 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02810554 eigenvalues EBANDS = -2990.27619072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.64437618 eV energy without entropy = -432.67248172 energy(sigma->0) = -432.65374469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1581522E+01 (-0.1578697E+01) number of electron 183.9999930 magnetization augmentation part 8.2794716 magnetization Broyden mixing: rms(total) = 0.42714E+01 rms(broyden)= 0.42690E+01 rms(prec ) = 0.44309E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21080.52726035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70393886 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02841065 eigenvalues EBANDS = -2991.85801790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.22589824 eV energy without entropy = -434.25430889 energy(sigma->0) = -434.23536846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4579864E+02 (-0.1484737E+02) number of electron 183.9999951 magnetization augmentation part 6.3805852 magnetization Broyden mixing: rms(total) = 0.20858E+01 rms(broyden)= 0.20850E+01 rms(prec ) = 0.21237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 1.1520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21508.64284387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.89291887 PAW double counting = 10155.02517098 -10009.54138482 entropy T*S EENTRO = 0.03532802 eigenvalues EBANDS = -2538.01522653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.42725344 eV energy without entropy = -388.46258146 energy(sigma->0) = -388.43902945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3444184E+01 (-0.1284369E+01) number of electron 183.9999953 magnetization augmentation part 6.0952810 magnetization Broyden mixing: rms(total) = 0.10412E+01 rms(broyden)= 0.10410E+01 rms(prec ) = 0.10662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 1.2899 1.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21651.45860786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.00703746 PAW double counting = 15098.46617784 -14953.70689395 entropy T*S EENTRO = 0.01999735 eigenvalues EBANDS = -2399.12956394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.98306920 eV energy without entropy = -385.00306654 energy(sigma->0) = -384.98973498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1466614E+01 (-0.1829602E+00) number of electron 183.9999952 magnetization augmentation part 6.1862743 magnetization Broyden mixing: rms(total) = 0.42932E+00 rms(broyden)= 0.42926E+00 rms(prec ) = 0.44913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4713 2.2658 1.0741 1.0741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21726.55493264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.99779618 PAW double counting = 17364.07466215 -17219.53635376 entropy T*S EENTRO = 0.04855253 eigenvalues EBANDS = -2326.36496310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51645474 eV energy without entropy = -383.56500727 energy(sigma->0) = -383.53263892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5270090E+00 (-0.1481330E+00) number of electron 183.9999952 magnetization augmentation part 6.1633102 magnetization Broyden mixing: rms(total) = 0.11069E+00 rms(broyden)= 0.11053E+00 rms(prec ) = 0.13098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 2.3319 1.0676 1.0676 0.8206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21810.53454397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05846804 PAW double counting = 19028.24100113 -18884.00055081 entropy T*S EENTRO = 0.02794948 eigenvalues EBANDS = -2245.60055354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98944578 eV energy without entropy = -383.01739526 energy(sigma->0) = -382.99876227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7160977E-01 (-0.1481978E-01) number of electron 183.9999952 magnetization augmentation part 6.1522308 magnetization Broyden mixing: rms(total) = 0.86210E-01 rms(broyden)= 0.86181E-01 rms(prec ) = 0.10286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2668 2.2833 1.2260 0.8924 0.9661 0.9661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21830.70258153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64278905 PAW double counting = 19139.60107338 -18995.34613391 entropy T*S EENTRO = 0.03856743 eigenvalues EBANDS = -2225.97033434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91783601 eV energy without entropy = -382.95640344 energy(sigma->0) = -382.93069182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4081419E-01 (-0.6316850E-02) number of electron 183.9999952 magnetization augmentation part 6.1495481 magnetization Broyden mixing: rms(total) = 0.55533E-01 rms(broyden)= 0.55510E-01 rms(prec ) = 0.72200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 2.1693 1.6608 1.1185 1.1185 0.8613 0.8613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21844.57649486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84475746 PAW double counting = 19125.25397822 -18980.94100952 entropy T*S EENTRO = 0.05096254 eigenvalues EBANDS = -2212.32799956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87702182 eV energy without entropy = -382.92798436 energy(sigma->0) = -382.89400933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1349808E-01 (-0.1158809E-01) number of electron 183.9999953 magnetization augmentation part 6.1465153 magnetization Broyden mixing: rms(total) = 0.10014E+00 rms(broyden)= 0.99945E-01 rms(prec ) = 0.11399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2079 2.0965 2.0965 1.0753 1.0753 0.7715 0.7715 0.5687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21862.07678217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13361958 PAW double counting = 19113.22321873 -18968.86078436 entropy T*S EENTRO = 0.05273857 eigenvalues EBANDS = -2195.15431798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86352374 eV energy without entropy = -382.91626230 energy(sigma->0) = -382.88110326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1624687E-01 (-0.1917211E-01) number of electron 183.9999952 magnetization augmentation part 6.1488846 magnetization Broyden mixing: rms(total) = 0.41376E-01 rms(broyden)= 0.40951E-01 rms(prec ) = 0.54444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2427 2.4192 2.4192 1.1028 1.1028 0.8493 0.8251 0.8251 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21868.70850106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23355444 PAW double counting = 19106.71947000 -18962.34224836 entropy T*S EENTRO = 0.05541056 eigenvalues EBANDS = -2188.62374634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84727687 eV energy without entropy = -382.90268742 energy(sigma->0) = -382.86574705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.8129788E-02 (-0.1415059E-02) number of electron 183.9999953 magnetization augmentation part 6.1445862 magnetization Broyden mixing: rms(total) = 0.22349E-01 rms(broyden)= 0.22317E-01 rms(prec ) = 0.32413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 2.6610 2.6610 1.1384 1.1384 0.8065 0.8065 1.0047 0.6928 0.3745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21885.20384680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49215195 PAW double counting = 19101.93217499 -18957.52642407 entropy T*S EENTRO = 0.05137687 eigenvalues EBANDS = -2172.40336391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83914708 eV energy without entropy = -382.89052394 energy(sigma->0) = -382.85627270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2738993E-02 (-0.2988531E-02) number of electron 183.9999953 magnetization augmentation part 6.1420833 magnetization Broyden mixing: rms(total) = 0.46567E-01 rms(broyden)= 0.46448E-01 rms(prec ) = 0.53830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2444 3.0893 2.5258 1.1774 1.1774 1.1117 0.8458 0.8458 0.7498 0.4608 0.4608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21895.83016195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62922592 PAW double counting = 19090.48562362 -18946.06332984 entropy T*S EENTRO = 0.05124812 eigenvalues EBANDS = -2161.93327584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84188607 eV energy without entropy = -382.89313419 energy(sigma->0) = -382.85896878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2861541E-02 (-0.2080871E-02) number of electron 183.9999953 magnetization augmentation part 6.1426995 magnetization Broyden mixing: rms(total) = 0.11144E-01 rms(broyden)= 0.10990E-01 rms(prec ) = 0.17100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 3.5716 2.5305 1.4378 1.2769 0.8357 0.8357 1.0390 1.0390 0.7582 0.4801 0.4801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21904.05196572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71001071 PAW double counting = 19077.68538636 -18933.25552533 entropy T*S EENTRO = 0.05172626 eigenvalues EBANDS = -2153.80316379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84474761 eV energy without entropy = -382.89647387 energy(sigma->0) = -382.86198970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1168998E-01 (-0.3808847E-03) number of electron 183.9999953 magnetization augmentation part 6.1425039 magnetization Broyden mixing: rms(total) = 0.80721E-02 rms(broyden)= 0.80384E-02 rms(prec ) = 0.11514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 4.2855 2.5200 1.8241 1.5730 1.0651 1.0651 0.8290 0.8290 0.8182 0.8182 0.4764 0.4764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21913.54226952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77226138 PAW double counting = 19060.29294829 -18915.85612040 entropy T*S EENTRO = 0.05203805 eigenvalues EBANDS = -2144.39407930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85643759 eV energy without entropy = -382.90847564 energy(sigma->0) = -382.87378361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1035525E-01 (-0.2581335E-03) number of electron 183.9999953 magnetization augmentation part 6.1424110 magnetization Broyden mixing: rms(total) = 0.53643E-02 rms(broyden)= 0.53592E-02 rms(prec ) = 0.72923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 5.3211 2.4500 2.4500 1.1549 1.1549 1.1182 0.8146 0.8146 0.9187 0.9187 0.7291 0.4760 0.4760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21919.84165685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80394600 PAW double counting = 19054.13847209 -18909.69919874 entropy T*S EENTRO = 0.05176620 eigenvalues EBANDS = -2138.13890544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86679284 eV energy without entropy = -382.91855905 energy(sigma->0) = -382.88404824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5871385E-02 (-0.7416095E-04) number of electron 183.9999953 magnetization augmentation part 6.1424822 magnetization Broyden mixing: rms(total) = 0.60819E-02 rms(broyden)= 0.60753E-02 rms(prec ) = 0.71707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 5.4564 2.5061 2.5061 1.1910 1.1910 1.0910 0.9660 0.9660 0.8009 0.8009 0.7175 0.6170 0.4812 0.4812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21922.81676063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81598216 PAW double counting = 19054.52869787 -18910.08896623 entropy T*S EENTRO = 0.05215111 eigenvalues EBANDS = -2135.18255240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87266423 eV energy without entropy = -382.92481534 energy(sigma->0) = -382.89004793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4013460E-02 (-0.1587186E-04) number of electron 183.9999953 magnetization augmentation part 6.1424073 magnetization Broyden mixing: rms(total) = 0.55583E-02 rms(broyden)= 0.55567E-02 rms(prec ) = 0.64725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 6.0210 3.0108 2.5001 1.5610 1.5610 1.1475 0.8281 0.8281 0.9709 0.9709 0.8423 0.8423 0.4787 0.4787 0.5455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21923.60555767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81506049 PAW double counting = 19059.08699868 -18914.64792093 entropy T*S EENTRO = 0.05215934 eigenvalues EBANDS = -2134.39620150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87667769 eV energy without entropy = -382.92883703 energy(sigma->0) = -382.89406414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7892435E-02 (-0.6046068E-04) number of electron 183.9999953 magnetization augmentation part 6.1419914 magnetization Broyden mixing: rms(total) = 0.21247E-02 rms(broyden)= 0.21085E-02 rms(prec ) = 0.26349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5391 6.7779 3.1715 2.3010 2.3010 1.2311 1.2311 1.0124 1.0124 0.8176 0.8176 0.9006 0.7811 0.7811 0.4786 0.4786 0.5313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21924.95037740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80506651 PAW double counting = 19067.87146568 -18923.43286882 entropy T*S EENTRO = 0.05183876 eigenvalues EBANDS = -2133.04847876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88457012 eV energy without entropy = -382.93640888 energy(sigma->0) = -382.90184971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2105067E-02 (-0.1448935E-04) number of electron 183.9999953 magnetization augmentation part 6.1419661 magnetization Broyden mixing: rms(total) = 0.35213E-02 rms(broyden)= 0.35156E-02 rms(prec ) = 0.39530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5479 7.0582 3.4724 2.3231 2.3231 1.2123 1.2123 1.1333 1.1333 0.8336 0.8336 0.7993 0.7993 0.8519 0.8519 0.4788 0.4788 0.5194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21925.35090226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80102082 PAW double counting = 19067.90883854 -18923.46902808 entropy T*S EENTRO = 0.05179720 eigenvalues EBANDS = -2132.64718532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88667519 eV energy without entropy = -382.93847239 energy(sigma->0) = -382.90394092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1741618E-02 (-0.1288962E-04) number of electron 183.9999953 magnetization augmentation part 6.1421103 magnetization Broyden mixing: rms(total) = 0.19139E-02 rms(broyden)= 0.19001E-02 rms(prec ) = 0.22439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5613 7.4056 3.6917 2.3116 2.3116 1.1858 1.1858 1.2670 1.2670 0.8260 0.8260 1.0248 1.0248 0.7806 0.7806 0.7399 0.4790 0.4790 0.5167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21925.53335235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79715206 PAW double counting = 19067.71069835 -18923.27098859 entropy T*S EENTRO = 0.05211575 eigenvalues EBANDS = -2132.46282592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88841681 eV energy without entropy = -382.94053256 energy(sigma->0) = -382.90578873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1040921E-02 (-0.4426012E-05) number of electron 183.9999953 magnetization augmentation part 6.1420080 magnetization Broyden mixing: rms(total) = 0.10345E-02 rms(broyden)= 0.10338E-02 rms(prec ) = 0.12577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6157 7.6857 4.2461 2.5272 2.5272 1.4602 1.4602 1.0807 1.0807 1.0590 1.0241 1.0241 0.8258 0.8258 0.8050 0.8050 0.7860 0.4789 0.4789 0.5170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21925.67100682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79634626 PAW double counting = 19067.27076812 -18922.83125471 entropy T*S EENTRO = 0.05200889 eigenvalues EBANDS = -2132.32510336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88945773 eV energy without entropy = -382.94146662 energy(sigma->0) = -382.90679402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1028210E-02 (-0.4814139E-05) number of electron 183.9999953 magnetization augmentation part 6.1420110 magnetization Broyden mixing: rms(total) = 0.56823E-03 rms(broyden)= 0.56746E-03 rms(prec ) = 0.70095E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6449 8.0153 4.6907 2.5286 2.5286 1.8822 1.2056 1.2056 1.4285 0.8251 0.8251 1.0130 1.0130 1.0580 0.7873 0.7873 0.8742 0.7541 0.4789 0.4789 0.5171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21925.73957763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79437116 PAW double counting = 19067.17938142 -18922.73971984 entropy T*S EENTRO = 0.05197409 eigenvalues EBANDS = -2132.25569904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89048594 eV energy without entropy = -382.94246003 energy(sigma->0) = -382.90781064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3302325E-03 (-0.1020035E-05) number of electron 183.9999953 magnetization augmentation part 6.1419935 magnetization Broyden mixing: rms(total) = 0.34205E-03 rms(broyden)= 0.34010E-03 rms(prec ) = 0.42385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6480 8.2499 4.9094 2.5911 2.5911 1.6208 1.6208 1.0876 1.0876 1.1104 1.1104 1.0824 1.0824 0.8247 0.8247 0.9862 0.7967 0.7967 0.7596 0.4789 0.4789 0.5172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21925.78873111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79443371 PAW double counting = 19066.95675377 -18922.51720272 entropy T*S EENTRO = 0.05193275 eigenvalues EBANDS = -2132.20678647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89081617 eV energy without entropy = -382.94274892 energy(sigma->0) = -382.90812709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1787087E-03 (-0.5650171E-06) number of electron 183.9999953 magnetization augmentation part 6.1419825 magnetization Broyden mixing: rms(total) = 0.28742E-03 rms(broyden)= 0.28716E-03 rms(prec ) = 0.34645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6964 8.4088 5.4684 3.0113 2.5076 1.9542 1.5181 1.3060 1.3060 1.1815 1.1815 1.0763 1.0763 0.8250 0.8250 0.7874 0.7874 0.9788 0.8665 0.7797 0.4789 0.4789 0.5174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21925.80839909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79442688 PAW double counting = 19066.74833496 -18922.30880196 entropy T*S EENTRO = 0.05193024 eigenvalues EBANDS = -2132.18726980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89099488 eV energy without entropy = -382.94292512 energy(sigma->0) = -382.90830496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1476046E-03 (-0.5652050E-06) number of electron 183.9999953 magnetization augmentation part 6.1419583 magnetization Broyden mixing: rms(total) = 0.21700E-03 rms(broyden)= 0.21688E-03 rms(prec ) = 0.24969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6919 8.4968 5.6920 3.1318 2.5275 2.0082 1.7913 1.3156 1.3156 1.1429 1.1429 1.0358 1.0358 0.8244 0.8244 0.9587 0.9261 0.9261 0.7921 0.7921 0.7589 0.4789 0.4789 0.5173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21925.82647033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79456104 PAW double counting = 19066.44155815 -18922.00203295 entropy T*S EENTRO = 0.05193802 eigenvalues EBANDS = -2132.16948031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89114248 eV energy without entropy = -382.94308051 energy(sigma->0) = -382.90845516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4475622E-04 (-0.1926605E-06) number of electron 183.9999953 magnetization augmentation part 6.1419630 magnetization Broyden mixing: rms(total) = 0.17957E-03 rms(broyden)= 0.17941E-03 rms(prec ) = 0.20304E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7378 8.6019 5.9792 3.5775 2.4418 2.4418 1.8787 1.3506 1.3506 1.2732 1.2732 0.8246 0.8246 1.0764 1.0764 1.1252 0.7913 0.7913 0.9257 0.9257 0.9378 0.7642 0.4789 0.4789 0.5173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21925.83054292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79436030 PAW double counting = 19066.41414439 -18921.97457882 entropy T*S EENTRO = 0.05194462 eigenvalues EBANDS = -2132.16529872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89118724 eV energy without entropy = -382.94313186 energy(sigma->0) = -382.90850211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4727670E-04 (-0.2603348E-06) number of electron 183.9999953 magnetization augmentation part 6.1419981 magnetization Broyden mixing: rms(total) = 0.12181E-03 rms(broyden)= 0.12166E-03 rms(prec ) = 0.13395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7278 8.6583 6.2103 3.7036 2.5444 2.5444 1.8152 1.5152 1.2391 1.2391 1.1875 1.1875 1.0850 1.0850 0.8248 0.8248 0.9523 0.9523 0.7929 0.7929 0.9509 0.8552 0.7583 0.4789 0.4789 0.5173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21925.84008986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79430801 PAW double counting = 19066.45710545 -18922.01747738 entropy T*S EENTRO = 0.05193952 eigenvalues EBANDS = -2132.15580416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89123452 eV energy without entropy = -382.94317404 energy(sigma->0) = -382.90854769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1026695E-04 (-0.7121176E-07) number of electron 183.9999953 magnetization augmentation part 6.1419942 magnetization Broyden mixing: rms(total) = 0.10025E-03 rms(broyden)= 0.10019E-03 rms(prec ) = 0.10987E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7433 8.6755 6.5234 4.0882 2.6224 2.6224 2.0005 1.2029 1.2029 1.4420 1.2308 1.2308 1.1981 1.0652 1.0652 0.8247 0.8247 0.9956 0.9956 0.7908 0.7908 0.8499 0.8499 0.7573 0.4789 0.4789 0.5173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21925.84474538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79440495 PAW double counting = 19066.55089141 -18922.11131600 entropy T*S EENTRO = 0.05194129 eigenvalues EBANDS = -2132.15120496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89124478 eV energy without entropy = -382.94318608 energy(sigma->0) = -382.90855855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9729774E-05 (-0.5066781E-07) number of electron 183.9999953 magnetization augmentation part 6.1419942 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15567.57707831 -Hartree energ DENC = -21925.84926657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79447951 PAW double counting = 19066.58994560 -18922.15039490 entropy T*S EENTRO = 0.05194460 eigenvalues EBANDS = -2132.14674665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89125451 eV energy without entropy = -382.94319911 energy(sigma->0) = -382.90856938 -------------------------------------------------------------------------------------------------------- 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 -57.5325 2 -57.3783 3 -57.9338 4 -57.6199 5 -57.5122 6 -58.0719 7 -93.0002 8 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-.194E+01 0.538E+01 -.430E+01 -.229E-04 0.502E-04 -.336E-04 ----------------------------------------------------------------------------------------------- 0.340E+02 -.542E+02 -.327E+02 0.270E-12 0.313E-12 0.483E-12 -.340E+02 0.542E+02 0.327E+02 -.735E-03 -.248E-03 -.723E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.71950 10.50517 5.10636 -0.016442 -0.002690 -0.006764 8.27966 7.90179 4.37518 0.000802 -0.009942 0.004340 4.37308 9.08012 3.62546 0.004822 0.002900 0.000807 19.17459 12.84376 7.08328 0.102428 -0.165679 -0.022238 16.40496 11.71188 7.29403 -0.241117 -0.143375 -0.041063 17.58865 15.55087 7.08043 0.006224 -0.005081 0.000765 8.33743 9.76604 4.47983 -0.060415 -0.015915 -0.020916 5.32018 10.67445 3.89235 -0.021655 0.006201 -0.004537 11.06914 10.75410 5.61313 -0.016040 -0.063536 0.003334 13.66812 9.43437 5.54420 -0.203612 -0.278456 -0.289446 11.49757 8.39038 7.50141 0.038752 0.097315 -0.129685 18.01644 11.56867 6.41479 0.006277 0.033182 -0.004917 19.02549 14.55780 6.40462 0.083848 -0.050000 0.022522 18.81595 8.46849 6.30773 0.005912 0.217521 0.079207 16.86502 6.45168 5.25430 0.005476 0.010900 0.035709 16.71480 7.36831 8.18374 0.004432 0.011382 0.042138 8.71468 10.42396 3.01111 -0.010978 -0.001867 -0.021160 9.52641 10.17783 5.54707 -0.144485 0.043617 0.036569 6.05456 11.19568 2.47937 -0.011276 0.016167 -0.013049 4.25823 11.89526 4.29712 -0.026205 -0.003167 0.012681 17.80312 11.70865 4.76913 0.066911 0.215463 0.161146 18.51559 10.03606 6.72242 0.234529 -0.124428 0.008803 18.88894 14.32608 4.75115 0.019424 0.057745 -0.025200 20.44720 15.38297 6.64159 0.090044 0.178329 -0.054443 12.07592 9.46938 6.24484 0.084294 -0.064685 -0.166584 10.63503 9.16390 8.77508 -0.030184 -0.002469 0.053425 14.07083 11.11064 5.44972 -0.043641 -0.209923 0.158123 17.45042 7.43912 6.58524 -0.009086 -0.036050 -0.047600 17.77636 7.74569 9.48079 0.100840 -0.063410 0.048233 17.91425 5.19891 4.69257 0.006062 -0.007738 0.014265 6.37215 9.93265 5.98370 -0.001449 0.001457 -0.001235 6.95613 11.52148 5.46898 0.002175 -0.001404 -0.004925 7.94989 10.82925 2.55075 0.004976 -0.003612 -0.000431 8.12461 7.44100 5.36242 -0.003441 0.001211 0.000664 9.23095 7.52006 3.97384 -0.001799 0.002892 0.000896 7.47638 7.55990 3.70469 0.000678 0.001119 -0.000121 3.57752 9.20446 2.87498 -0.001133 0.000778 -0.003341 3.90712 8.72608 4.55878 -0.000447 0.004288 -0.003860 5.04498 8.28351 3.27185 -0.003761 -0.003619 -0.001936 5.49814 11.65425 1.82973 0.004792 -0.005593 0.013678 3.40682 11.64761 4.68889 0.017813 -0.004838 -0.004633 11.55961 11.14438 4.26706 -0.104498 -0.012106 -0.036166 11.05140 11.92568 6.53823 0.009901 0.007125 -0.008122 14.46524 8.46860 6.38394 -0.018394 0.228006 -0.147372 13.80274 9.02230 4.10510 -0.184145 -0.205810 0.129468 10.56224 7.41254 6.88915 -0.082252 -0.112045 0.044632 12.69799 7.72055 8.07536 -0.015086 -0.013259 0.014055 9.68676 9.49225 8.60482 0.017355 0.010389 0.030069 11.11903 9.77268 9.43221 -0.035900 -0.016406 -0.022622 14.94863 11.31515 4.98521 0.224810 0.242607 -0.369257 14.10173 11.54140 6.36787 -0.026642 0.286330 0.160683 18.96907 12.83778 8.16667 0.233080 0.071863 0.030498 20.18685 12.46048 6.90202 0.308242 0.196909 0.111268 18.18283 12.53980 4.39662 -0.159057 -0.191658 0.136841 16.32204 11.52717 8.37750 0.361439 0.253680 -0.114239 15.99017 10.81346 6.82599 -0.725836 -0.020848 0.093292 15.83714 12.61278 6.99135 0.050936 -0.307358 0.172615 17.56618 16.55964 6.63944 0.003295 -0.000304 -0.004314 17.64932 15.66395 8.17424 0.014308 -0.006097 0.000340 16.62491 15.07149 6.85332 0.006654 -0.016166 -0.009567 19.12520 15.07584 4.18211 -0.011170 -0.006155 -0.033990 20.45404 16.07771 7.31542 0.027752 0.073435 0.026826 19.15621 8.38098 4.85777 0.015388 -0.042143 -0.047097 19.98899 8.07456 7.13369 0.051552 -0.066036 0.009634 15.61265 5.81362 5.74740 -0.010340 -0.014632 0.005496 16.61879 7.31163 4.06433 -0.001334 0.011968 -0.015980 15.60807 8.35984 8.29988 0.021540 -0.006223 0.034260 16.19372 5.98167 8.35631 0.010316 -0.011941 -0.002890 17.96342 8.71832 9.71054 0.007800 -0.016815 0.003943 18.58593 7.16358 9.68659 -0.029574 0.048109 0.001105 18.65283 5.42160 4.02933 -0.000880 -0.006708 -0.000727 18.19977 4.44236 5.31101 -0.003607 0.007297 -0.021905 ----------------------------------------------------------------------------------- total drift: -0.024732 -0.016920 -0.026430 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8912545136 eV energy without entropy= -382.9431991144 energy(sigma->0) = -382.90856938 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.511 0.014 2.198 5 0.674 1.518 0.017 2.209 6 0.671 1.504 0.017 2.193 7 0.667 0.962 0.335 1.964 8 0.672 0.958 0.318 1.948 9 0.679 0.962 0.268 1.909 10 0.683 0.989 0.237 1.909 11 0.680 0.985 0.237 1.902 12 0.668 0.977 0.348 1.994 13 0.673 0.965 0.322 1.960 14 0.674 0.966 0.274 1.914 15 0.679 0.981 0.236 1.895 16 0.680 0.981 0.238 1.899 17 1.244 2.950 0.010 4.204 18 1.236 2.973 0.005 4.215 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.940 0.010 4.195 22 1.233 2.981 0.004 4.218 23 1.242 2.952 0.010 4.204 24 1.245 2.947 0.011 4.203 25 0.974 2.197 0.006 3.177 26 0.963 2.236 0.014 3.213 27 0.980 2.223 0.016 3.220 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.233 0.014 3.211 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 0.150 0.001 0.000 0.151 45 0.150 0.001 0.000 0.151 46 0.153 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.162 0.004 0.000 0.167 51 0.163 0.004 0.000 0.168 52 0.159 0.002 0.000 0.162 53 0.160 0.002 0.000 0.162 54 0.146 0.006 0.000 0.153 55 0.160 0.002 0.000 0.162 56 0.163 0.002 0.000 0.166 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 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 0.162 63 0.152 0.001 0.000 0.153 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 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.83 3.05 92.02 total amount of memory used by VASP MPI-rank0 563055. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8023. 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): 716.444 User time (sec): 648.279 System time (sec): 68.165 Elapsed time (sec): 719.685 Maximum memory used (kb): 1307252. Average memory used (kb): N/A Minor page faults: 377615 Major page faults: 0 Voluntary context switches: 12471