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 06:15:09 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 0.226 0.525 0.340- 31 1.10 32 1.11 8 1.83 7 1.85 2 0.279 0.393 0.299- 34 1.09 36 1.10 35 1.10 7 1.87 3 0.148 0.453 0.243- 39 1.10 37 1.10 38 1.11 8 1.86 4 0.669 0.654 0.468- 53 1.08 12 1.57 13 1.99 5 0.620 0.606 0.629- 6 0.585 0.777 0.465- 60 1.11 59 1.12 58 1.12 13 1.96 7 0.278 0.487 0.301- 18 1.66 17 1.68 1 1.85 2 1.87 8 0.180 0.532 0.260- 20 1.63 19 1.67 1 1.83 3 1.86 9 0.368 0.542 0.375- 42 1.40 43 1.48 18 1.64 25 1.80 10 0.419 0.447 0.287- 25 2.13 11 0.382 0.416 0.512- 47 1.51 46 1.52 26 1.74 25 1.76 12 0.636 0.593 0.465- 52 1.48 4 1.57 22 1.84 13 0.638 0.733 0.418- 24 1.66 23 1.69 6 1.96 4 1.99 14 0.629 0.421 0.424- 64 1.43 63 1.60 22 1.66 28 1.81 15 0.561 0.324 0.352- 65 1.48 66 1.51 28 1.56 30 1.81 16 0.556 0.369 0.554- 29 1.50 67 1.54 68 1.58 28 2.01 17 0.290 0.506 0.194- 33 1.04 7 1.68 18 0.315 0.519 0.371- 9 1.64 7 1.66 19 0.205 0.567 0.173- 40 1.00 8 1.67 20 0.144 0.586 0.298- 41 1.00 8 1.63 21 0.570 0.597 0.362- 22 0.634 0.502 0.443- 14 1.66 12 1.84 23 0.637 0.713 0.308- 61 1.00 13 1.69 24 0.680 0.785 0.435- 62 0.94 13 1.66 25 0.389 0.462 0.413- 11 1.76 9 1.80 10 2.13 26 0.353 0.455 0.597- 48 1.00 49 1.02 11 1.74 27 0.347 0.593 0.150- 28 0.579 0.370 0.429- 15 1.56 14 1.81 16 2.01 29 0.592 0.387 0.618- 69 1.03 70 1.06 16 1.50 30 0.592 0.257 0.301- 71 1.01 72 1.01 15 1.81 31 0.215 0.497 0.399- 1 1.10 32 0.236 0.576 0.362- 1 1.11 33 0.268 0.541 0.168- 17 1.04 34 0.273 0.368 0.362- 2 1.09 35 0.310 0.372 0.273- 2 1.10 36 0.252 0.379 0.254- 2 1.10 37 0.121 0.462 0.194- 3 1.10 38 0.132 0.439 0.307- 3 1.11 39 0.168 0.411 0.221- 3 1.10 40 0.183 0.584 0.127- 19 1.00 41 0.114 0.574 0.323- 20 1.00 42 0.383 0.558 0.290- 9 1.40 43 0.372 0.596 0.442- 9 1.48 44 0.484 0.468 0.393- 45 0.447 0.384 0.223- 46 0.352 0.364 0.470- 11 1.52 47 0.426 0.386 0.540- 11 1.51 48 0.324 0.475 0.578- 26 1.00 49 0.369 0.491 0.633- 26 1.02 50 0.464 0.533 0.297- 51 0.303 0.607 0.232- 52 0.640 0.644 0.535- 12 1.48 53 0.705 0.649 0.466- 4 1.08 54 0.595 0.618 0.297- 55 0.606 0.629 0.708- 56 0.674 0.480 0.622- 57 0.557 0.600 0.521- 58 0.583 0.829 0.436- 6 1.12 59 0.587 0.785 0.539- 6 1.12 60 0.551 0.757 0.454- 6 1.11 61 0.636 0.753 0.268- 23 1.00 62 0.679 0.811 0.487- 24 0.94 63 0.636 0.419 0.318- 14 1.60 64 0.668 0.403 0.475- 14 1.43 65 0.519 0.293 0.382- 15 1.48 66 0.552 0.367 0.272- 15 1.51 67 0.517 0.418 0.570- 16 1.54 68 0.538 0.295 0.557- 16 1.58 69 0.594 0.434 0.647- 29 1.03 70 0.618 0.359 0.647- 29 1.06 71 0.617 0.271 0.260- 30 1.01 72 0.601 0.218 0.341- 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) 0.225743430 0.525464320 0.339687550 0.278976220 0.393353560 0.299345620 0.147617470 0.452812230 0.242857770 0.668977810 0.653807800 0.468151100 0.620405470 0.606324450 0.629334840 0.584600080 0.777325920 0.465270820 0.278312320 0.486784620 0.300550260 0.179530270 0.531736450 0.260228300 0.367628760 0.541699860 0.374959080 0.419422330 0.447141490 0.286579730 0.381898760 0.415596780 0.511581950 0.636355650 0.592546500 0.464984170 0.637582320 0.732807470 0.417850850 0.629063580 0.420817210 0.423633370 0.561406910 0.324366280 0.352160270 0.555722570 0.369361090 0.554231440 0.289635550 0.505791770 0.194139040 0.315271290 0.518811230 0.370778680 0.204613570 0.566753060 0.172525680 0.143714250 0.586328630 0.297921630 0.569910370 0.597380780 0.361952190 0.634369950 0.502308720 0.443073280 0.637040070 0.713294800 0.308039860 0.680063870 0.784682660 0.435372750 0.388500000 0.462456530 0.412865910 0.352853850 0.455393670 0.596766480 0.346921410 0.592785460 0.149903150 0.579141670 0.370197910 0.428811820 0.592195910 0.387210830 0.617986520 0.592448410 0.256679850 0.301217400 0.215148150 0.497087420 0.398756120 0.236143380 0.576091230 0.361522980 0.267948500 0.541285370 0.168141460 0.272840900 0.367535170 0.362314610 0.309987770 0.371733160 0.273208280 0.251835840 0.378887590 0.254238980 0.120908870 0.462039630 0.193867840 0.131619650 0.438610610 0.306711880 0.168346920 0.410581690 0.221041420 0.183392960 0.584263510 0.126948600 0.114051060 0.573516250 0.322656890 0.383413140 0.557757250 0.289926510 0.372216720 0.595628060 0.442240950 0.484099340 0.468055820 0.393350670 0.446733680 0.383832200 0.222698880 0.351681180 0.363557630 0.469679670 0.425940100 0.386049960 0.539586010 0.323623650 0.475139510 0.577916310 0.368733990 0.491460640 0.633431970 0.463999850 0.533122800 0.296770060 0.302504710 0.606733420 0.232361130 0.640495360 0.644288560 0.534796410 0.704928440 0.648913610 0.465573320 0.594716740 0.618003280 0.297386510 0.606012790 0.629193530 0.707988620 0.673804510 0.479746010 0.621515680 0.557204870 0.599512270 0.520801710 0.582978300 0.828730160 0.435960370 0.586846630 0.784588350 0.538974260 0.550618680 0.756931310 0.453807990 0.636002080 0.753381800 0.268492360 0.679332830 0.811475160 0.486948790 0.635712630 0.419389850 0.318058700 0.667572360 0.403384660 0.474631100 0.519299640 0.292832620 0.382139010 0.552277150 0.367205380 0.271585860 0.516519110 0.417694570 0.570224320 0.537591030 0.295095110 0.556783520 0.593872500 0.433744290 0.647067310 0.618330450 0.359335260 0.646855560 0.617187870 0.271149530 0.259582240 0.601279810 0.217717260 0.340500270 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) 0.22574343 0.52546432 0.33968755 0.27897622 0.39335356 0.29934562 0.14761747 0.45281223 0.24285777 0.66897781 0.65380780 0.46815110 0.62040547 0.60632445 0.62933484 0.58460008 0.77732592 0.46527082 0.27831232 0.48678462 0.30055026 0.17953027 0.53173645 0.26022830 0.36762876 0.54169986 0.37495908 0.41942233 0.44714149 0.28657973 0.38189876 0.41559678 0.51158195 0.63635565 0.59254650 0.46498417 0.63758232 0.73280747 0.41785085 0.62906358 0.42081721 0.42363337 0.56140691 0.32436628 0.35216027 0.55572257 0.36936109 0.55423144 0.28963555 0.50579177 0.19413904 0.31527129 0.51881123 0.37077868 0.20461357 0.56675306 0.17252568 0.14371425 0.58632863 0.29792163 0.56991037 0.59738078 0.36195219 0.63436995 0.50230872 0.44307328 0.63704007 0.71329480 0.30803986 0.68006387 0.78468266 0.43537275 0.38850000 0.46245653 0.41286591 0.35285385 0.45539367 0.59676648 0.34692141 0.59278546 0.14990315 0.57914167 0.37019791 0.42881182 0.59219591 0.38721083 0.61798652 0.59244841 0.25667985 0.30121740 0.21514815 0.49708742 0.39875612 0.23614338 0.57609123 0.36152298 0.26794850 0.54128537 0.16814146 0.27284090 0.36753517 0.36231461 0.30998777 0.37173316 0.27320828 0.25183584 0.37888759 0.25423898 0.12090887 0.46203963 0.19386784 0.13161965 0.43861061 0.30671188 0.16834692 0.41058169 0.22104142 0.18339296 0.58426351 0.12694860 0.11405106 0.57351625 0.32265689 0.38341314 0.55775725 0.28992651 0.37221672 0.59562806 0.44224095 0.48409934 0.46805582 0.39335067 0.44673368 0.38383220 0.22269888 0.35168118 0.36355763 0.46967967 0.42594010 0.38604996 0.53958601 0.32362365 0.47513951 0.57791631 0.36873399 0.49146064 0.63343197 0.46399985 0.53312280 0.29677006 0.30250471 0.60673342 0.23236113 0.64049536 0.64428856 0.53479641 0.70492844 0.64891361 0.46557332 0.59471674 0.61800328 0.29738651 0.60601279 0.62919353 0.70798862 0.67380451 0.47974601 0.62151568 0.55720487 0.59951227 0.52080171 0.58297830 0.82873016 0.43596037 0.58684663 0.78458835 0.53897426 0.55061868 0.75693131 0.45380799 0.63600208 0.75338180 0.26849236 0.67933283 0.81147516 0.48694879 0.63571263 0.41938985 0.31805870 0.66757236 0.40338466 0.47463110 0.51929964 0.29283262 0.38213901 0.55227715 0.36720538 0.27158586 0.51651911 0.41769457 0.57022432 0.53759103 0.29509511 0.55678352 0.59387250 0.43374429 0.64706731 0.61833045 0.35933526 0.64685556 0.61718787 0.27114953 0.25958224 0.60127981 0.21771726 0.34050027 position of ions in cartesian coordinates (Angst): 6.77230290 10.50928640 5.09531325 8.36928660 7.86707120 4.49018430 4.42852410 9.05624460 3.64286655 20.06933430 13.07615600 7.02226650 18.61216410 12.12648900 9.44002260 17.53800240 15.54651840 6.97906230 8.34936960 9.73569240 4.50825390 5.38590810 10.63472900 3.90342450 11.02886280 10.83399720 5.62438620 12.58266990 8.94282980 4.29869595 11.45696280 8.31193560 7.67372925 19.09066950 11.85093000 6.97476255 19.12746960 14.65614940 6.26776275 18.87190740 8.41634420 6.35450055 16.84220730 6.48732560 5.28240405 16.67167710 7.38722180 8.31347160 8.68906650 10.11583540 2.91208560 9.45813870 10.37622460 5.56168020 6.13840710 11.33506120 2.58788520 4.31142750 11.72657260 4.46882445 17.09731110 11.94761560 5.42928285 19.03109850 10.04617440 6.64609920 19.11120210 14.26589600 4.62059790 20.40191610 15.69365320 6.53059125 11.65500000 9.24913060 6.19298865 10.58561550 9.10787340 8.95149720 10.40764230 11.85570920 2.24854725 17.37425010 7.40395820 6.43217730 17.76587730 7.74421660 9.26979780 17.77345230 5.13359700 4.51826100 6.45444450 9.94174840 5.98134180 7.08430140 11.52182460 5.42284470 8.03845500 10.82570740 2.52212190 8.18522700 7.35070340 5.43471915 9.29963310 7.43466320 4.09812420 7.55507520 7.57775180 3.81358470 3.62726610 9.24079260 2.90801760 3.94858950 8.77221220 4.60067820 5.05040760 8.21163380 3.31562130 5.50178880 11.68527020 1.90422900 3.42153180 11.47032500 4.83985335 11.50239420 11.15514500 4.34889765 11.16650160 11.91256120 6.63361425 14.52298020 9.36111640 5.90026005 13.40201040 7.67664400 3.34048320 10.55043540 7.27115260 7.04519505 12.77820300 7.72099920 8.09379015 9.70870950 9.50279020 8.66874465 11.06201970 9.82921280 9.50147955 13.91999550 10.66245600 4.45155090 9.07514130 12.13466840 3.48541695 19.21486080 12.88577120 8.02194615 21.14785320 12.97827220 6.98359980 17.84150220 12.36006560 4.46079765 18.18038370 12.58387060 10.61982930 20.21413530 9.59492020 9.32273520 16.71614610 11.99024540 7.81202565 17.48934900 16.57460320 6.53940555 17.60539890 15.69176700 8.08461390 16.51856040 15.13862620 6.80711985 19.08006240 15.06763600 4.02738540 20.37998490 16.22950320 7.30423185 19.07137890 8.38779700 4.77088050 20.02717080 8.06769320 7.11946650 15.57898920 5.85665240 5.73208515 16.56831450 7.34410760 4.07378790 15.49557330 8.35389140 8.55336480 16.12773090 5.90190220 8.35175280 17.81617500 8.67488580 9.70600965 18.54991350 7.18670520 9.70283340 18.51563610 5.42299060 3.89373360 18.03839430 4.35434520 5.10750405 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 1419 (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) : 0.1382625E+04 (-0.4368082E+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 = 13804.26956572 -Hartree energ DENC = -19425.52699022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 415.60484006 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05567938 eigenvalues EBANDS = -1057.51706071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1382.62462765 eV energy without entropy = 1382.68030703 energy(sigma->0) = 1382.64318745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1160971E+04 (-0.1094977E+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 = 13804.26956572 -Hartree energ DENC = -19425.52699022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 415.60484006 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03726765 eigenvalues EBANDS = -2218.58109584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 221.65353955 eV energy without entropy = 221.61627190 energy(sigma->0) = 221.64111700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5364975E+03 (-0.5282891E+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 = 13804.26956572 -Hartree energ DENC = -19425.52699022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 415.60484006 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06758473 eigenvalues EBANDS = -2754.97377854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -314.84399552 eV energy without entropy = -314.77641080 energy(sigma->0) = -314.82146728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7258144E+02 (-0.7139779E+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 = 13804.26956572 -Hartree energ DENC = -19425.52699022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 415.60484006 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01391544 eigenvalues EBANDS = -2827.63672264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.42543946 eV energy without entropy = -387.43935490 energy(sigma->0) = -387.43007794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2032034E+01 (-0.2019379E+01) number of electron 184.0000124 magnetization augmentation part 8.0030266 magnetization Broyden mixing: rms(total) = 0.42380E+01 rms(broyden)= 0.42353E+01 rms(prec ) = 0.44292E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -19425.52699022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 415.60484006 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03702456 eigenvalues EBANDS = -2829.69186577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.45747347 eV energy without entropy = -389.49449803 energy(sigma->0) = -389.46981499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2479203E+02 (-0.3058124E+02) number of electron 184.0000098 magnetization augmentation part 5.3664161 magnetization Broyden mixing: rms(total) = 0.30629E+01 rms(broyden)= 0.30609E+01 rms(prec ) = 0.33060E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7059 0.7059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -19843.99199341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.91824790 PAW double counting = 9670.72154170 -9524.78009133 entropy T*S EENTRO = 0.02671830 eigenvalues EBANDS = -2406.07113737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.66544289 eV energy without entropy = -364.69216119 energy(sigma->0) = -364.67434899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1336311E+02 (-0.1064698E+02) number of electron 184.0000111 magnetization augmentation part 5.7734054 magnetization Broyden mixing: rms(total) = 0.18235E+01 rms(broyden)= 0.18217E+01 rms(prec ) = 0.19973E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8010 1.1218 0.4802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -19868.21692685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 441.35916278 PAW double counting = 11928.40713093 -11782.34988474 entropy T*S EENTRO = 0.02386555 eigenvalues EBANDS = -2370.03695028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.30233131 eV energy without entropy = -351.32619685 energy(sigma->0) = -351.31028649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5580598E+01 (-0.4445519E+01) number of electron 184.0000106 magnetization augmentation part 5.4209080 magnetization Broyden mixing: rms(total) = 0.16723E+01 rms(broyden)= 0.16703E+01 rms(prec ) = 0.18418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8470 1.2279 0.9794 0.3338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -19941.11501408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 445.05662859 PAW double counting = 14222.76589971 -14076.96965292 entropy T*S EENTRO = 0.02704801 eigenvalues EBANDS = -2294.99791389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.72173325 eV energy without entropy = -345.74878126 energy(sigma->0) = -345.73074925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.2186678E+01 (-0.9594750E+01) number of electron 184.0000090 magnetization augmentation part 5.5374385 magnetization Broyden mixing: rms(total) = 0.20928E+01 rms(broyden)= 0.20860E+01 rms(prec ) = 0.22655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7344 1.3069 1.0373 0.3969 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -19979.96752203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.11971904 PAW double counting = 15459.12117124 -15313.38111042 entropy T*S EENTRO = 0.02225629 eigenvalues EBANDS = -2260.33419657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -347.90841113 eV energy without entropy = -347.93066742 energy(sigma->0) = -347.91582990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2576038E+01 (-0.3109761E+01) number of electron 184.0000113 magnetization augmentation part 5.9243023 magnetization Broyden mixing: rms(total) = 0.14850E+01 rms(broyden)= 0.14805E+01 rms(prec ) = 0.16477E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8303 1.9275 0.8679 0.8679 0.2442 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -19985.80476662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.72992157 PAW double counting = 15790.47308841 -15644.68112986 entropy T*S EENTRO = -0.06737516 eigenvalues EBANDS = -2252.49338296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.33237330 eV energy without entropy = -345.26499814 energy(sigma->0) = -345.30991491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2125743E+01 (-0.8546290E+00) number of electron 184.0000104 magnetization augmentation part 5.4310098 magnetization Broyden mixing: rms(total) = 0.12625E+01 rms(broyden)= 0.12580E+01 rms(prec ) = 0.14080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8238 2.1206 0.9290 0.9290 0.4987 0.2327 0.2327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20045.68625962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.69715163 PAW double counting = 16909.90106549 -16764.34889332 entropy T*S EENTRO = -0.00624253 eigenvalues EBANDS = -2193.27472358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -343.20663061 eV energy without entropy = -343.20038808 energy(sigma->0) = -343.20454977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7277970E+00 (-0.1142858E+01) number of electron 184.0000104 magnetization augmentation part 5.6115676 magnetization Broyden mixing: rms(total) = 0.61656E+00 rms(broyden)= 0.61279E+00 rms(prec ) = 0.64084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7291 2.1315 0.9299 0.9299 0.4867 0.2357 0.2357 0.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20060.72028336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 451.23904310 PAW double counting = 17149.58845837 -17003.99740981 entropy T*S EENTRO = -0.00300518 eigenvalues EBANDS = -2178.09690806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.47883362 eV energy without entropy = -342.47582844 energy(sigma->0) = -342.47783189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1783557E+00 (-0.1921906E-01) number of electron 184.0000106 magnetization augmentation part 5.5972562 magnetization Broyden mixing: rms(total) = 0.45713E+00 rms(broyden)= 0.45700E+00 rms(prec ) = 0.47357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6844 2.1367 0.9253 0.9253 0.4556 0.2290 0.2290 0.2870 0.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20064.12716957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 451.34305588 PAW double counting = 17169.32859603 -17023.73102460 entropy T*S EENTRO = -0.01116107 eigenvalues EBANDS = -2174.61404591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.30047793 eV energy without entropy = -342.28931686 energy(sigma->0) = -342.29675758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.7992581E-02 (-0.2083966E-02) number of electron 184.0000105 magnetization augmentation part 5.6121560 magnetization Broyden mixing: rms(total) = 0.41969E+00 rms(broyden)= 0.41954E+00 rms(prec ) = 0.44372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7455 2.2052 1.1014 0.7035 0.7035 0.7757 0.5434 0.2338 0.2338 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20066.12083878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 451.37424684 PAW double counting = 17174.85928262 -17029.25541289 entropy T*S EENTRO = -0.03538060 eigenvalues EBANDS = -2172.62565386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.29248535 eV energy without entropy = -342.25710476 energy(sigma->0) = -342.28069182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1293507E+00 (-0.8362587E-02) number of electron 184.0000109 magnetization augmentation part 5.6281366 magnetization Broyden mixing: rms(total) = 0.23700E+00 rms(broyden)= 0.23487E+00 rms(prec ) = 0.26207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7350 2.2123 1.1978 0.7571 0.7571 0.7876 0.5599 0.4071 0.2324 0.2324 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20081.59928803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 451.64728146 PAW double counting = 17227.71847913 -17082.08931353 entropy T*S EENTRO = -0.08407267 eigenvalues EBANDS = -2157.26749236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.16313467 eV energy without entropy = -342.07906200 energy(sigma->0) = -342.13511044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.3480915E-01 (-0.5680623E-01) number of electron 184.0000105 magnetization augmentation part 5.5645599 magnetization Broyden mixing: rms(total) = 0.32137E+00 rms(broyden)= 0.32075E+00 rms(prec ) = 0.35371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7447 2.1599 1.4042 0.8700 0.8700 0.7057 0.6086 0.6086 0.2994 0.2296 0.2296 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20087.37341763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 451.74715687 PAW double counting = 17224.22978619 -17078.58773673 entropy T*S EENTRO = -0.10769634 eigenvalues EBANDS = -2151.61730749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.19794382 eV energy without entropy = -342.09024748 energy(sigma->0) = -342.16204504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5873520E-01 (-0.1360555E-01) number of electron 184.0000107 magnetization augmentation part 5.6063516 magnetization Broyden mixing: rms(total) = 0.11183E+00 rms(broyden)= 0.11103E+00 rms(prec ) = 0.12467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8041 1.9076 1.9076 1.1316 1.1316 0.6626 0.6626 0.6383 0.6383 0.3031 0.2299 0.2299 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20096.31622558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 451.83192041 PAW double counting = 17187.78402835 -17042.11578642 entropy T*S EENTRO = -0.08725247 eigenvalues EBANDS = -2142.74716422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.13920862 eV energy without entropy = -342.05195615 energy(sigma->0) = -342.11012446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1704776E-01 (-0.5742370E-02) number of electron 184.0000108 magnetization augmentation part 5.6051383 magnetization Broyden mixing: rms(total) = 0.10880E+00 rms(broyden)= 0.10862E+00 rms(prec ) = 0.12000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8317 2.2497 2.2497 1.0795 1.0795 0.7037 0.7037 0.6232 0.6232 0.5114 0.3231 0.2299 0.2299 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20110.96397736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.01543853 PAW double counting = 17151.90993524 -17006.21691943 entropy T*S EENTRO = -0.10101275 eigenvalues EBANDS = -2128.27689640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.12216085 eV energy without entropy = -342.02114811 energy(sigma->0) = -342.08848994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4263259E-02 (-0.1738691E-02) number of electron 184.0000108 magnetization augmentation part 5.6108626 magnetization Broyden mixing: rms(total) = 0.15086E+00 rms(broyden)= 0.15075E+00 rms(prec ) = 0.16859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8793 2.2831 2.2831 1.3538 1.3538 0.7405 0.7405 0.7375 0.7375 0.6071 0.4939 0.3134 0.2299 0.2299 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20118.42245878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.11318164 PAW double counting = 17135.36782800 -16989.65969116 entropy T*S EENTRO = -0.07998791 eigenvalues EBANDS = -2120.94804069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.11789760 eV energy without entropy = -342.03790968 energy(sigma->0) = -342.09123496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1506279E-02 (-0.5044561E-02) number of electron 184.0000107 magnetization augmentation part 5.5943187 magnetization Broyden mixing: rms(total) = 0.80894E-01 rms(broyden)= 0.80743E-01 rms(prec ) = 0.91834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9616 2.8840 2.6416 1.8474 1.2443 0.8417 0.8417 0.6974 0.6974 0.6154 0.6154 0.5194 0.3124 0.2299 0.2299 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20126.82272729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.21924501 PAW double counting = 17133.52719038 -16987.80826002 entropy T*S EENTRO = -0.05194171 eigenvalues EBANDS = -2112.69116900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.11639132 eV energy without entropy = -342.06444961 energy(sigma->0) = -342.09907741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1427142E-02 (-0.9009879E-03) number of electron 184.0000107 magnetization augmentation part 5.5864697 magnetization Broyden mixing: rms(total) = 0.49811E-01 rms(broyden)= 0.49598E-01 rms(prec ) = 0.54060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0036 3.9273 2.4493 2.0835 1.1639 0.8628 0.8628 0.6379 0.6379 0.6766 0.6766 0.5788 0.5220 0.3124 0.2299 0.2299 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20136.74338276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.31876315 PAW double counting = 17122.18144273 -16976.44966185 entropy T*S EENTRO = -0.05170553 eigenvalues EBANDS = -2102.88169124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.11496418 eV energy without entropy = -342.06325865 energy(sigma->0) = -342.09772900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5979688E-02 (-0.1239650E-02) number of electron 184.0000107 magnetization augmentation part 5.5787718 magnetization Broyden mixing: rms(total) = 0.72565E-01 rms(broyden)= 0.72230E-01 rms(prec ) = 0.79287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 3.0750 3.0750 2.1242 0.9718 0.9718 1.0511 0.6588 0.6588 0.7677 0.7677 0.6221 0.6221 0.4965 0.3126 0.2299 0.2299 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20142.92798496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.37325407 PAW double counting = 17117.30728455 -16971.57050837 entropy T*S EENTRO = -0.06728006 eigenvalues EBANDS = -2096.74698042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.12094386 eV energy without entropy = -342.05366381 energy(sigma->0) = -342.09851718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3926159E-02 (-0.1201658E-02) number of electron 184.0000107 magnetization augmentation part 5.5710181 magnetization Broyden mixing: rms(total) = 0.74590E-01 rms(broyden)= 0.74262E-01 rms(prec ) = 0.83980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0309 4.3014 2.2886 2.2886 1.1784 1.1784 1.1364 0.8119 0.8119 0.6519 0.6519 0.7062 0.7062 0.5151 0.2299 0.2299 0.2061 0.3131 0.3502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20143.66984895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.37168234 PAW double counting = 17119.53165025 -16973.79437118 entropy T*S EENTRO = -0.06697063 eigenvalues EBANDS = -2096.00828316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.12487002 eV energy without entropy = -342.05789940 energy(sigma->0) = -342.10254648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3470642E-02 (-0.2182674E-02) number of electron 184.0000107 magnetization augmentation part 5.5845800 magnetization Broyden mixing: rms(total) = 0.63136E-01 rms(broyden)= 0.62879E-01 rms(prec ) = 0.69485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0072 4.1903 2.2955 2.2955 1.2682 1.2682 1.0585 0.8713 0.8713 0.6513 0.6513 0.7174 0.7174 0.5172 0.4653 0.2299 0.2299 0.2061 0.3159 0.3159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20146.17512283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.38489867 PAW double counting = 17117.73703857 -16971.99601087 entropy T*S EENTRO = -0.06338259 eigenvalues EBANDS = -2093.52703292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.12834066 eV energy without entropy = -342.06495807 energy(sigma->0) = -342.10721313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7018078E-03 (-0.1177804E-03) number of electron 184.0000107 magnetization augmentation part 5.5837615 magnetization Broyden mixing: rms(total) = 0.45668E-01 rms(broyden)= 0.45662E-01 rms(prec ) = 0.50644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 3.9471 2.3176 2.3176 1.2432 1.2432 0.6094 1.0271 0.8878 0.8878 0.8201 0.6545 0.6545 0.6089 0.6089 0.5147 0.2299 0.2299 0.2061 0.3141 0.3315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20146.68797118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.38962930 PAW double counting = 17119.96904417 -16974.22828049 entropy T*S EENTRO = -0.05830965 eigenvalues EBANDS = -2093.02442594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.12904247 eV energy without entropy = -342.07073282 energy(sigma->0) = -342.10960592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1248708E-03 (-0.1343129E-04) number of electron 184.0000107 magnetization augmentation part 5.5838034 magnetization Broyden mixing: rms(total) = 0.46297E-01 rms(broyden)= 0.46297E-01 rms(prec ) = 0.51347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9395 3.9510 2.3177 2.3177 1.2449 1.2449 0.6555 1.0229 0.8882 0.8882 0.8192 0.6546 0.6546 0.6081 0.6081 0.5150 0.2299 0.2299 0.2061 0.3141 0.3316 0.0268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20146.78990813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.39028513 PAW double counting = 17119.95753504 -16974.21665636 entropy T*S EENTRO = -0.05820297 eigenvalues EBANDS = -2092.92349138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.12916734 eV energy without entropy = -342.07096437 energy(sigma->0) = -342.10976635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) : 0.2042770E-04 (-0.6030575E-06) number of electron 184.0000107 magnetization augmentation part 5.5838441 magnetization Broyden mixing: rms(total) = 0.47398E-01 rms(broyden)= 0.47398E-01 rms(prec ) = 0.52547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9630 3.9336 2.3092 2.3092 1.3853 1.2402 1.2402 1.0465 0.8942 0.8942 0.8301 0.6537 0.6537 0.6076 0.6076 0.5136 0.2299 0.2299 0.2061 0.3142 0.3293 0.3791 0.3791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20146.79803582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.38999357 PAW double counting = 17119.65554118 -16973.91455041 entropy T*S EENTRO = -0.05847833 eigenvalues EBANDS = -2092.91488842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.12914692 eV energy without entropy = -342.07066858 energy(sigma->0) = -342.10965414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) : 0.2628554E-03 (-0.8745737E-05) number of electron 184.0000107 magnetization augmentation part 5.5833746 magnetization Broyden mixing: rms(total) = 0.42422E-01 rms(broyden)= 0.42421E-01 rms(prec ) = 0.47035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 4.2747 2.9475 2.3065 2.3065 1.2651 1.2651 0.8872 0.8872 0.9182 0.9182 0.6978 0.6978 0.6547 0.6547 0.6521 0.6521 0.5235 0.2299 0.2299 0.2061 0.4383 0.3148 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20146.71281894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.38866173 PAW double counting = 17118.87934035 -16973.13769015 entropy T*S EENTRO = -0.05968187 eigenvalues EBANDS = -2092.99796650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.12888406 eV energy without entropy = -342.06920219 energy(sigma->0) = -342.10899010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2325163E-02 (-0.2257436E-03) number of electron 184.0000107 magnetization augmentation part 5.5809293 magnetization Broyden mixing: rms(total) = 0.53199E-01 rms(broyden)= 0.53170E-01 rms(prec ) = 0.58336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0874 4.2423 3.5391 2.5118 2.2095 1.3038 1.3038 1.2698 0.9253 0.9253 0.7891 0.7891 0.6987 0.6987 0.6541 0.6541 0.6435 0.6435 0.5316 0.2299 0.2299 0.2061 0.4602 0.3148 0.3229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20147.93108480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.38996783 PAW double counting = 17113.27516553 -16967.52851740 entropy T*S EENTRO = -0.07059781 eigenvalues EBANDS = -2091.77741388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.13120922 eV energy without entropy = -342.06061142 energy(sigma->0) = -342.10767662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2714688E-02 (-0.2237320E-03) number of electron 184.0000107 magnetization augmentation part 5.5802698 magnetization Broyden mixing: rms(total) = 0.28487E-01 rms(broyden)= 0.28421E-01 rms(prec ) = 0.30278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 4.7855 4.3101 2.6132 2.0430 1.3968 1.3321 1.3321 1.0083 1.0083 0.8301 0.8301 0.6754 0.6754 0.6624 0.6624 0.7192 0.7192 0.2299 0.2299 0.2061 0.5191 0.4648 0.4648 0.3148 0.3229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20148.86384422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.38770751 PAW double counting = 17111.71061027 -16965.96279860 entropy T*S EENTRO = -0.07142767 eigenvalues EBANDS = -2090.84544252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.13392391 eV energy without entropy = -342.06249624 energy(sigma->0) = -342.11011469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4292330E-02 (-0.7431237E-04) number of electron 184.0000107 magnetization augmentation part 5.5784455 magnetization Broyden mixing: rms(total) = 0.32790E-01 rms(broyden)= 0.32778E-01 rms(prec ) = 0.34109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 5.3056 4.9466 2.5445 1.7891 1.6481 1.6481 1.0092 1.0092 0.9817 0.7779 0.7779 0.8506 0.8506 0.6867 0.6867 0.6490 0.6490 0.5695 0.5695 0.5197 0.2299 0.2299 0.2061 0.4286 0.3149 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20150.38683846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.38941023 PAW double counting = 17107.41206081 -16961.66155409 entropy T*S EENTRO = -0.07839383 eigenvalues EBANDS = -2089.32417221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.13821624 eV energy without entropy = -342.05982241 energy(sigma->0) = -342.11208496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) :-0.1395776E-02 (-0.1143162E-03) number of electron 184.0000107 magnetization augmentation part 5.5796154 magnetization Broyden mixing: rms(total) = 0.39458E-01 rms(broyden)= 0.39457E-01 rms(prec ) = 0.40822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1230 5.1089 3.9303 2.5912 2.1410 2.1410 1.2234 1.2234 0.6347 0.9755 0.9755 0.8057 0.8057 0.8140 0.8140 0.6934 0.6934 0.6537 0.6537 0.5932 0.5932 0.2299 0.2299 0.2061 0.5144 0.4392 0.3149 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20150.61637819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.38577746 PAW double counting = 17103.34309920 -16957.59038341 entropy T*S EENTRO = -0.07950234 eigenvalues EBANDS = -2089.09349605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.13961202 eV energy without entropy = -342.06010968 energy(sigma->0) = -342.11311124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7756408E-03 (-0.1813090E-03) number of electron 184.0000107 magnetization augmentation part 5.5799466 magnetization Broyden mixing: rms(total) = 0.29017E-01 rms(broyden)= 0.29009E-01 rms(prec ) = 0.30479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 5.2983 2.7159 2.7621 2.1155 2.1155 1.3655 1.1869 1.1869 0.9754 0.9754 0.8881 0.8881 0.9325 0.8869 0.6633 0.6633 0.6342 0.6342 0.6303 0.6303 0.2299 0.2299 0.2061 0.5316 0.4431 0.4431 0.3149 0.3228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20151.29073041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.39384909 PAW double counting = 17108.05280080 -16962.30260734 entropy T*S EENTRO = -0.07422230 eigenvalues EBANDS = -2088.43074881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14038766 eV energy without entropy = -342.06616536 energy(sigma->0) = -342.11564689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.1506338E-02 (-0.2976156E-03) number of electron 184.0000107 magnetization augmentation part 5.5797618 magnetization Broyden mixing: rms(total) = 0.20639E-01 rms(broyden)= 0.20631E-01 rms(prec ) = 0.21847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1156 5.4543 2.8395 2.0843 2.0843 2.1796 2.1796 1.2499 1.0732 1.0732 1.0275 1.0275 0.9944 0.9944 0.6402 0.6402 0.6513 0.6513 0.7477 0.7477 0.6197 0.6197 0.2299 0.2299 0.2061 0.5281 0.5004 0.4416 0.3149 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20151.91236590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40096152 PAW double counting = 17111.97628330 -16966.22797257 entropy T*S EENTRO = -0.06575678 eigenvalues EBANDS = -2087.82431489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14189400 eV energy without entropy = -342.07613722 energy(sigma->0) = -342.11997507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1895141E-02 (-0.7953735E-04) number of electron 184.0000107 magnetization augmentation part 5.5802400 magnetization Broyden mixing: rms(total) = 0.18854E-01 rms(broyden)= 0.18826E-01 rms(prec ) = 0.19483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1598 6.3631 2.7107 2.4982 2.4982 2.0700 2.0700 1.3324 1.1617 1.1617 1.0278 1.0278 1.0243 1.0243 0.6593 0.6593 0.6526 0.6526 0.7555 0.7075 0.7075 0.6388 0.6388 0.2299 0.2299 0.2061 0.5256 0.4638 0.4580 0.3149 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20152.33736778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40002542 PAW double counting = 17110.69277232 -16964.94373601 entropy T*S EENTRO = -0.06379203 eigenvalues EBANDS = -2087.40296237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14378914 eV energy without entropy = -342.07999710 energy(sigma->0) = -342.12252513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.7384626E-03 (-0.5085862E-04) number of electron 184.0000107 magnetization augmentation part 5.5803204 magnetization Broyden mixing: rms(total) = 0.16926E-01 rms(broyden)= 0.16912E-01 rms(prec ) = 0.18316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 6.4043 2.7232 2.6231 2.6231 2.0460 2.0460 1.2422 1.2422 1.2618 1.0054 1.0054 1.0418 1.0418 0.6769 0.6769 0.6964 0.6964 0.7621 0.6446 0.6446 0.6571 0.2299 0.2299 0.2061 0.5274 0.5274 0.5116 0.5116 0.4398 0.3149 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.03503947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40656960 PAW double counting = 17112.52231178 -16966.77424973 entropy T*S EENTRO = -0.05524109 eigenvalues EBANDS = -2086.72015000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14452760 eV energy without entropy = -342.08928651 energy(sigma->0) = -342.12611390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.4363196E-03 (-0.1185666E-03) number of electron 184.0000107 magnetization augmentation part 5.5809430 magnetization Broyden mixing: rms(total) = 0.12008E-01 rms(broyden)= 0.12001E-01 rms(prec ) = 0.13064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 6.4844 2.7086 2.6366 2.6366 2.0396 2.0396 1.2485 1.2485 1.3185 1.0554 1.0554 0.9982 0.9982 0.6811 0.6811 0.6645 0.6645 0.5698 0.5698 0.2299 0.2299 0.2061 0.7120 0.5747 0.5747 0.6548 0.5948 0.5311 0.4578 0.4578 0.3149 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20152.99441754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40650051 PAW double counting = 17113.53157385 -16967.78384763 entropy T*S EENTRO = -0.05294283 eigenvalues EBANDS = -2086.76222894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14409128 eV energy without entropy = -342.09114845 energy(sigma->0) = -342.12644367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8841108E-04 (-0.6110831E-04) number of electron 184.0000107 magnetization augmentation part 5.5810677 magnetization Broyden mixing: rms(total) = 0.88401E-02 rms(broyden)= 0.88354E-02 rms(prec ) = 0.92172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1103 6.5038 2.6903 2.6903 2.6615 2.0413 2.0413 1.3211 1.1949 1.1949 1.0665 1.0665 0.9847 0.9847 0.7009 0.7009 0.6712 0.6712 0.7129 0.7129 0.6075 0.6075 0.5865 0.5865 0.2299 0.2299 0.2061 0.5256 0.4938 0.4434 0.3149 0.3227 0.4375 0.4375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.00102542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40671844 PAW double counting = 17113.95462084 -16968.20697160 entropy T*S EENTRO = -0.05372372 eigenvalues EBANDS = -2086.75506955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14417969 eV energy without entropy = -342.09045598 energy(sigma->0) = -342.12627179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9789871E-04 (-0.6574898E-05) number of electron 184.0000107 magnetization augmentation part 5.5810945 magnetization Broyden mixing: rms(total) = 0.93857E-02 rms(broyden)= 0.93854E-02 rms(prec ) = 0.97621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1014 6.5017 2.7604 2.7604 2.6154 2.0248 2.0248 1.3234 1.1678 1.1678 1.1004 1.1004 0.9418 0.9418 0.7792 0.7792 0.5457 0.5457 0.6722 0.6722 0.6332 0.6332 0.7206 0.7206 0.2299 0.2299 0.2061 0.5570 0.5570 0.3149 0.3227 0.5097 0.4946 0.4474 0.4474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.01059247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40681779 PAW double counting = 17114.15281190 -16968.40531408 entropy T*S EENTRO = -0.05366029 eigenvalues EBANDS = -2086.74561175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14427759 eV energy without entropy = -342.09061730 energy(sigma->0) = -342.12639083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7415613E-04 (-0.1330295E-04) number of electron 184.0000107 magnetization augmentation part 5.5813864 magnetization Broyden mixing: rms(total) = 0.82199E-02 rms(broyden)= 0.82128E-02 rms(prec ) = 0.85094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1153 6.6390 2.7471 2.7471 2.6274 2.0372 2.0372 1.3831 0.9326 0.9326 1.1503 1.1503 1.0589 1.0589 0.8996 0.8996 0.8959 0.8959 0.8635 0.6589 0.6589 0.6357 0.6357 0.6707 0.6022 0.6022 0.2299 0.2299 0.2061 0.5320 0.4920 0.4455 0.3149 0.3227 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.00331374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40739624 PAW double counting = 17114.76132747 -16969.01429498 entropy T*S EENTRO = -0.05472624 eigenvalues EBANDS = -2086.75201182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14435175 eV energy without entropy = -342.08962551 energy(sigma->0) = -342.12610967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2582186E-03 (-0.8178344E-05) number of electron 184.0000107 magnetization augmentation part 5.5808888 magnetization Broyden mixing: rms(total) = 0.66536E-02 rms(broyden)= 0.66504E-02 rms(prec ) = 0.69123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1566 6.7874 2.9924 2.7051 2.7051 2.0874 2.0874 1.3649 1.3649 1.5798 1.5798 1.0739 1.0739 0.9487 0.9487 1.0046 1.0046 0.8224 0.8224 0.6606 0.6606 0.6345 0.6345 0.6981 0.2299 0.2299 0.2061 0.5719 0.5719 0.5526 0.5526 0.4886 0.4455 0.3149 0.3227 0.4548 0.4548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.12119767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40908834 PAW double counting = 17115.56486584 -16969.81849491 entropy T*S EENTRO = -0.05355443 eigenvalues EBANDS = -2086.63658845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14460997 eV energy without entropy = -342.09105554 energy(sigma->0) = -342.12675849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1239289E-02 (-0.9019032E-04) number of electron 184.0000107 magnetization augmentation part 5.5802712 magnetization Broyden mixing: rms(total) = 0.14047E-01 rms(broyden)= 0.14023E-01 rms(prec ) = 0.15696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 6.8961 3.0524 2.7644 2.7644 2.0433 2.0433 1.6090 1.6090 1.2251 1.2251 1.0745 1.0745 0.9760 0.9760 1.0224 1.0224 0.8378 0.8378 0.6587 0.6587 0.6435 0.6435 0.6760 0.6140 0.6140 0.2299 0.2299 0.2061 0.5305 0.4879 0.4459 0.3149 0.3227 0.4789 0.4789 0.4450 0.4450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.25942839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40937624 PAW double counting = 17117.67179878 -16971.92768047 entropy T*S EENTRO = -0.05165030 eigenvalues EBANDS = -2086.49953643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14584925 eV energy without entropy = -342.09419896 energy(sigma->0) = -342.12863249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2794914E-03 (-0.5612521E-04) number of electron 184.0000107 magnetization augmentation part 5.5804907 magnetization Broyden mixing: rms(total) = 0.50314E-02 rms(broyden)= 0.50197E-02 rms(prec ) = 0.55804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1172 6.9099 2.8534 2.8534 2.8519 2.0384 2.0384 1.6093 1.6093 1.2183 1.2183 1.0551 1.0551 1.0616 1.0616 0.9657 0.9657 0.8328 0.8328 0.6582 0.6582 0.6395 0.6395 0.6807 0.5937 0.5937 0.2299 0.2299 0.2061 0.5253 0.4859 0.3149 0.3227 0.4487 0.4248 0.4660 0.4660 0.4198 0.4198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.21735012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40968792 PAW double counting = 17118.89336904 -16973.14974607 entropy T*S EENTRO = -0.05316490 eigenvalues EBANDS = -2086.53963693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14556976 eV energy without entropy = -342.09240486 energy(sigma->0) = -342.12784813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9822221E-04 (-0.1608875E-04) number of electron 184.0000107 magnetization augmentation part 5.5804379 magnetization Broyden mixing: rms(total) = 0.27903E-02 rms(broyden)= 0.27740E-02 rms(prec ) = 0.30200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1316 6.9139 3.2017 2.6652 2.6652 2.0476 2.0476 1.6372 1.6372 1.3610 1.3610 1.1439 1.1439 0.9815 0.9815 0.9698 0.9698 0.7156 0.7156 0.8502 0.8502 0.6662 0.6662 0.6463 0.6463 0.6671 0.6317 0.6317 0.2299 0.2299 0.2061 0.5243 0.5243 0.5330 0.4879 0.4457 0.3227 0.3149 0.4498 0.4498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.21251262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40966573 PAW double counting = 17119.24305570 -16973.49920236 entropy T*S EENTRO = -0.05426412 eigenvalues EBANDS = -2086.54368162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14566799 eV energy without entropy = -342.09140386 energy(sigma->0) = -342.12757995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2405289E-03 (-0.1990692E-04) number of electron 184.0000107 magnetization augmentation part 5.5804794 magnetization Broyden mixing: rms(total) = 0.65023E-02 rms(broyden)= 0.64968E-02 rms(prec ) = 0.72883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2014 7.6745 3.1736 3.1736 3.1595 2.5641 2.0350 2.0350 1.4679 1.4679 1.1096 1.1096 0.9598 0.9598 1.0066 1.0066 1.1539 1.0872 1.0872 0.8166 0.8166 0.6748 0.6748 0.7381 0.7381 0.6583 0.6583 0.2299 0.2299 0.2061 0.6811 0.5478 0.5478 0.6014 0.5370 0.4878 0.4456 0.3149 0.3227 0.4482 0.4482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.25640543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40863531 PAW double counting = 17119.60372228 -16973.85974332 entropy T*S EENTRO = -0.05274229 eigenvalues EBANDS = -2086.50064638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14590851 eV energy without entropy = -342.09316623 energy(sigma->0) = -342.12832775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3475611E-03 (-0.7760153E-05) number of electron 184.0000107 magnetization augmentation part 5.5801039 magnetization Broyden mixing: rms(total) = 0.63142E-02 rms(broyden)= 0.63106E-02 rms(prec ) = 0.69653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2009 7.8237 3.6884 3.2819 3.2819 2.4357 2.0318 2.0318 1.5151 1.5151 1.1535 1.1535 1.1246 1.0970 1.0970 0.9976 0.9976 0.8602 0.8602 0.7809 0.7809 0.7473 0.7473 0.6868 0.6868 0.6512 0.6512 0.2299 0.2299 0.2061 0.6253 0.6253 0.5442 0.5442 0.5395 0.5395 0.4897 0.4456 0.3149 0.3227 0.4503 0.4503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.32134648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40828039 PAW double counting = 17121.55865357 -16975.81503064 entropy T*S EENTRO = -0.05279543 eigenvalues EBANDS = -2086.43528879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14625608 eV energy without entropy = -342.09346065 energy(sigma->0) = -342.12865760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5885655E-04 (-0.2648145E-05) number of electron 184.0000107 magnetization augmentation part 5.5800451 magnetization Broyden mixing: rms(total) = 0.44786E-02 rms(broyden)= 0.44772E-02 rms(prec ) = 0.48708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2195 8.0516 4.1845 3.1545 3.1545 2.0288 2.0288 2.3314 1.6829 1.6829 1.2173 1.2173 1.2302 1.0798 1.0798 0.9595 0.9595 0.7981 0.7981 0.8876 0.8876 0.8405 0.8405 0.6733 0.6733 0.6529 0.6529 0.7012 0.7012 0.7037 0.2299 0.2299 0.2061 0.5448 0.5448 0.6025 0.5372 0.4880 0.4456 0.3149 0.3227 0.4495 0.4495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.31246409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40783567 PAW double counting = 17121.82246243 -16976.07882136 entropy T*S EENTRO = -0.05336546 eigenvalues EBANDS = -2086.44323344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14631493 eV energy without entropy = -342.09294947 energy(sigma->0) = -342.12852644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.3431861E-04 (-0.5931997E-05) number of electron 184.0000107 magnetization augmentation part 5.5801408 magnetization Broyden mixing: rms(total) = 0.17692E-02 rms(broyden)= 0.17591E-02 rms(prec ) = 0.19025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2019 8.0863 4.3305 3.0559 3.0559 2.0285 2.0285 2.3221 1.7205 1.7205 1.2261 1.2261 0.8113 0.8113 1.0441 1.0441 0.9620 0.9620 1.0000 1.0000 0.9139 0.9139 0.6726 0.6726 0.6575 0.6575 0.7340 0.7340 0.7136 0.7136 0.2299 0.2299 0.2061 0.5470 0.5470 0.4494 0.4494 0.5954 0.3149 0.3227 0.5397 0.4456 0.4886 0.4973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.29292421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40699168 PAW double counting = 17121.27101265 -16975.52689701 entropy T*S EENTRO = -0.05398511 eigenvalues EBANDS = -2086.46181857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14634925 eV energy without entropy = -342.09236414 energy(sigma->0) = -342.12835421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1640375E-04 (-0.1515180E-05) number of electron 184.0000107 magnetization augmentation part 5.5802465 magnetization Broyden mixing: rms(total) = 0.95483E-03 rms(broyden)= 0.95043E-03 rms(prec ) = 0.10287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 8.1209 4.4216 2.9804 2.9804 2.0284 2.0284 2.3543 1.7368 1.7368 1.2309 1.2309 0.8379 0.8379 1.0154 1.0154 0.9273 0.9273 0.9643 0.9643 0.9874 0.9874 0.7082 0.7082 0.6707 0.6707 0.6495 0.6495 0.7241 0.7241 0.6780 0.6780 0.2299 0.2299 0.2061 0.5427 0.5427 0.5999 0.5374 0.4880 0.4456 0.3149 0.3227 0.4494 0.4494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.28918544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40671423 PAW double counting = 17120.93264712 -16975.18837558 entropy T*S EENTRO = -0.05414025 eigenvalues EBANDS = -2086.46529705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14636565 eV energy without entropy = -342.09222541 energy(sigma->0) = -342.12831891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5346516E-05 (-0.1890165E-06) number of electron 184.0000107 magnetization augmentation part 5.5802465 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13804.26956572 -Hartree energ DENC = -20153.29072778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.40680928 PAW double counting = 17120.84761047 -16975.10339077 entropy T*S EENTRO = -0.05426040 eigenvalues EBANDS = -2086.46368312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.14637100 eV energy without entropy = -342.09211061 energy(sigma->0) = -342.12828420 -------------------------------------------------------------------------------------------------------- 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 -57.6427 2 -57.6466 3 -58.1667 4 -59.4477 5 -60.4338 6 -58.6121 7 -93.3239 8 -93.5092 9 -93.2453 10 -94.6670 11 -93.1030 12 -95.5039 13 -94.7127 14 -93.2355 15 -91.8820 16 -93.1990 17 -80.0103 18 -79.7983 19 -80.6641 20 -80.2858 21 -78.5448 22 -79.7326 23 -80.6878 24 -80.6503 25 -72.2446 26 -72.7910 27 -73.5993 28 -71.7709 29 -73.2543 30 -71.3637 31 -41.9111 32 -41.7364 33 -43.3287 34 -41.4447 35 -41.4527 36 -41.5219 37 -41.9668 38 -41.9782 39 -41.9003 40 -44.6374 41 -44.4738 42 -40.9747 43 -40.3296 44 -40.2026 45 -40.6998 46 -39.5957 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.185 13.544 0.001 0.003 0.000 -0.002 -0.010 -0.000 13.544 18.009 0.001 0.004 0.000 -0.003 -0.013 -0.000 0.001 0.001 -4.318 0.002 -0.003 8.449 -0.003 0.006 0.003 0.004 0.002 -4.316 0.001 -0.003 8.445 -0.002 0.000 0.000 -0.003 0.001 -4.312 0.006 -0.002 8.437 -0.002 -0.003 8.449 -0.003 0.006 -18.666 0.005 -0.011 -0.010 -0.013 -0.003 8.445 -0.002 0.005 -18.657 0.004 -0.000 -0.000 0.006 -0.002 8.437 -0.011 0.004 -18.642 total augmentation occupancy for first ion, spin component: 1 7.465 -3.196 0.059 0.169 0.004 0.008 0.027 0.001 -3.196 1.396 -0.042 -0.140 -0.004 -0.004 -0.015 -0.001 0.059 -0.042 1.594 -0.011 -0.010 0.139 -0.004 0.006 0.169 -0.140 -0.011 1.605 0.022 -0.004 0.134 -0.000 0.004 -0.004 -0.010 0.022 1.653 0.006 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------------------------------------------------------------------------------------- Total -20.9771949 -19.9330496 -31.0528697 10.2869561 2.5756600 17.7189443 in kB -3.7343540 -3.5484756 -5.5280226 1.8312809 0.4585182 3.1543212 external PRESSURE = -4.2702841 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.168E-02 -.674E-04 0.309E+02 -.808E+01 -.261E+02 -.325E+02 0.946E+01 0.262E+02 0.222E+01 -.175E+01 -.468E+00 0.378E-03 -.473E-03 0.434E-03 0.154E+02 0.550E+02 -.213E+02 -.159E+02 -.563E+02 0.214E+02 0.946E+00 0.247E+01 0.127E-02 0.307E-03 -.179E-03 -.198E-03 -.144E+02 -.526E+02 -.638E+02 0.148E+02 0.587E+02 0.666E+02 -.413E+00 -.635E+01 -.298E+01 0.135E-03 -.321E-03 0.540E-04 -.696E+02 0.545E+02 -.557E+02 0.734E+02 -.572E+02 0.575E+02 -.480E+01 0.334E+01 -.271E+01 -.224E-04 -.640E-04 -.150E-03 -.699E+02 0.568E+01 0.635E+02 0.754E+02 -.365E+01 -.682E+02 -.520E+01 -.210E+01 0.462E+01 -.283E-02 -.110E-02 0.242E-02 -.323E+02 0.838E+02 -.300E+02 0.344E+02 -.897E+02 0.343E+02 -.174E+01 0.564E+01 -.418E+01 -.102E-02 0.314E-02 -.228E-02 ----------------------------------------------------------------------------------------------- 0.866E+02 -.617E+01 -.220E+02 0.639E-12 -.128E-12 -.270E-12 -.866E+02 0.620E+01 0.221E+02 0.230E-01 -.105E-01 -.553E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.77230 10.50929 5.09531 0.203781 -0.177775 0.067216 8.36929 7.86707 4.49018 -0.085717 -0.056278 0.039965 4.42852 9.05624 3.64287 0.004822 -0.056520 -0.073336 20.06933 13.07616 7.02227 1.348428 5.166637 -0.380388 18.61216 12.12649 9.44002 -0.742356 0.273153 0.631082 17.53800 15.54652 6.97906 0.079794 -0.141650 0.159525 8.34937 9.73569 4.50825 0.527064 -0.262860 0.254884 5.38591 10.63473 3.90342 0.186154 -0.192844 0.447794 11.02886 10.83400 5.62439 -0.747067 -2.125627 2.738083 12.58267 8.94283 4.29870 2.137773 1.457645 1.811595 11.45696 8.31194 7.67373 -0.263332 -0.479123 -1.457712 19.09067 11.85093 6.97476 -9.607293 -13.050157 -3.805854 19.12747 14.65615 6.26776 0.459630 0.021922 -0.656059 18.87191 8.41634 6.35450 -1.285005 0.132073 -2.885105 16.84221 6.48733 5.28240 -1.673263 -3.906403 -5.768718 16.67168 7.38722 8.31347 -7.366311 -3.516198 -8.269026 8.68907 10.11584 2.91209 -1.526086 1.127154 -0.688360 9.45814 10.37622 5.56168 -1.027834 0.521676 -0.593850 6.13841 11.33506 2.58789 -1.038703 0.287935 -1.084548 4.31143 11.72657 4.46882 -1.961152 0.596487 0.667511 17.09731 11.94762 5.42928 5.195236 2.013778 -2.348769 19.03110 10.04617 6.64610 0.166343 4.303618 1.134698 19.11120 14.26590 4.62060 -0.025873 1.384182 0.341205 20.40192 15.69365 6.53059 -0.147210 -0.506984 -1.451686 11.65500 9.24913 6.19299 1.858691 0.807122 -2.575365 10.58562 9.10787 8.95150 1.111392 0.029662 0.029120 10.40764 11.85571 2.24855 -2.532840 0.705773 2.602583 17.37425 7.40396 6.43218 2.850217 4.811452 7.683720 17.76588 7.74422 9.26980 8.215779 2.127276 7.560769 17.77345 5.13360 4.51826 -1.108248 1.246701 0.820721 6.45444 9.94175 5.98134 -0.064062 0.060384 0.177149 7.08430 11.52182 5.42284 -0.261456 -0.153946 -0.020705 8.03846 10.82571 2.52212 1.230381 -1.498687 0.659607 8.18523 7.35070 5.43472 -0.073219 0.130837 0.370129 9.29963 7.43466 4.09812 0.065366 0.162055 -0.171939 7.55508 7.57775 3.81358 -0.043664 -0.175495 -0.194107 3.62727 9.24079 2.90802 0.038423 -0.196497 -0.015627 3.94859 8.77221 4.60068 0.100502 0.043515 -0.183916 5.05041 8.21163 3.31562 -0.084723 -0.028516 -0.097424 5.50179 11.68527 1.90423 0.867087 -0.305596 0.642609 3.42153 11.47032 4.83985 1.285452 0.253495 -0.594577 11.50239 11.15515 4.34890 0.666529 0.708573 -1.785056 11.16650 11.91256 6.63361 0.075084 0.123842 0.050810 14.52298 9.36112 5.90026 -0.672247 0.171966 -1.245339 13.40201 7.67664 3.34048 -0.832730 0.958106 1.686871 10.55044 7.27115 7.04520 0.136530 -0.161394 0.764654 12.77820 7.72100 8.09379 -0.318292 0.249928 0.222286 9.70871 9.50279 8.66874 -0.894563 0.157131 -0.252108 11.06202 9.82921 9.50148 0.122125 -0.237642 -0.004060 13.92000 10.66246 4.45155 -0.956101 -2.376039 0.223881 9.07514 12.13467 3.48542 2.794510 -0.072323 -2.410827 19.21486 12.88577 8.02195 2.220833 2.624593 3.009384 21.14785 12.97827 6.98360 0.335789 0.592436 0.656507 17.84150 12.36007 4.46080 -3.214260 -1.556000 4.021922 18.18038 12.58387 10.61983 0.632160 -1.266804 -3.133617 20.21414 9.59492 9.32274 -0.515585 0.714604 0.128240 16.71615 11.99025 7.81203 1.700948 0.107605 0.577188 17.48935 16.57460 6.53941 0.398741 -0.442502 0.064986 17.60540 15.69177 8.08461 0.199488 -0.117395 -0.428349 16.51856 15.13863 6.80712 0.631305 -0.390859 -0.163552 19.08006 15.06764 4.02739 -0.025321 -0.889242 0.545440 20.37998 16.22950 7.30423 -0.024716 1.008761 1.250122 19.07138 8.38780 4.77088 0.154378 -0.178219 1.284073 20.02717 8.06769 7.11947 0.704877 -1.093636 0.698773 15.57899 5.85665 5.73209 -0.207505 -0.174020 0.166706 16.56831 7.34411 4.07379 -0.016268 -0.155905 -0.017670 15.49557 8.35389 8.55336 0.639091 -0.368925 -0.440579 16.12773 5.90190 8.35175 0.452557 1.139088 0.127335 17.81618 8.67489 9.70601 0.029446 -0.200270 -0.204577 18.54991 7.18671 9.70283 -1.074041 0.593677 -0.900995 18.51564 5.42299 3.89373 0.320925 -0.067885 -0.079874 18.03839 4.35435 5.10750 0.269417 -0.234627 0.064532 ----------------------------------------------------------------------------------- total drift: 0.010899 0.012575 0.022884 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -342.1463710005 eV energy without entropy= -342.0921106053 energy(sigma->0) = -342.12828420 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.512 0.013 2.199 2 0.673 1.509 0.017 2.200 3 0.671 1.503 0.017 2.191 4 0.700 1.492 0.016 2.207 5 0.798 0.951 0.003 1.752 6 0.666 1.457 0.016 2.139 7 0.671 0.962 0.326 1.958 8 0.676 0.989 0.342 2.008 9 0.691 0.982 0.270 1.944 10 0.813 0.587 0.043 1.442 11 0.678 0.955 0.223 1.856 12 0.716 0.823 0.245 1.784 13 0.660 0.881 0.286 1.827 14 0.672 0.908 0.245 1.825 15 0.690 1.042 0.294 2.025 16 0.699 1.020 0.277 1.996 17 1.256 2.891 0.009 4.156 18 1.242 2.969 0.006 4.216 19 1.247 2.930 0.010 4.187 20 1.242 2.949 0.009 4.200 21 1.303 2.619 0.003 3.925 22 1.239 2.889 0.003 4.131 23 1.252 2.907 0.010 4.168 24 1.246 2.962 0.011 4.219 25 0.992 2.052 0.005 3.049 26 0.974 2.216 0.015 3.204 27 1.133 1.584 0.001 2.717 28 0.987 2.177 0.006 3.171 29 0.976 2.325 0.013 3.314 30 0.969 2.202 0.015 3.186 31 0.160 0.002 0.000 0.162 32 0.157 0.002 0.000 0.159 33 0.132 0.004 0.000 0.137 34 0.163 0.002 0.000 0.166 35 0.161 0.002 0.000 0.164 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.160 0.002 0.000 0.162 39 0.161 0.002 0.000 0.164 40 0.147 0.005 0.000 0.152 41 0.146 0.005 0.000 0.151 42 0.159 0.001 0.000 0.160 43 0.152 0.001 0.000 0.152 44 0.099 0.000 0.000 0.099 45 0.118 0.000 0.000 0.119 46 0.150 0.001 0.000 0.150 47 0.148 0.001 0.000 0.148 48 0.165 0.004 0.000 0.170 49 0.159 0.004 0.000 0.163 50 0.098 0.000 0.000 0.099 51 0.098 0.000 0.000 0.098 52 0.136 0.003 0.000 0.139 53 0.155 0.002 0.000 0.157 54 0.105 0.001 0.000 0.107 55 0.123 0.001 0.000 0.124 56 0.101 0.000 0.000 0.101 57 0.095 0.000 0.000 0.096 58 0.157 0.002 0.000 0.159 59 0.158 0.002 0.000 0.160 60 0.157 0.002 0.000 0.160 61 0.147 0.005 0.000 0.152 62 0.163 0.007 0.001 0.171 63 0.141 0.000 0.000 0.142 64 0.158 0.001 0.000 0.158 65 0.154 0.001 0.000 0.155 66 0.151 0.001 0.000 0.152 67 0.145 0.001 0.000 0.145 68 0.142 0.000 0.000 0.142 69 0.154 0.004 0.000 0.158 70 0.149 0.003 0.000 0.152 71 0.163 0.004 0.000 0.168 72 0.164 0.004 0.000 0.168 -------------------------------------------------- tot 33.28 53.33 2.75 89.37 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 836.537 User time (sec): 739.792 System time (sec): 96.745 Elapsed time (sec): 837.590 Maximum memory used (kb): 1342700. Average memory used (kb): N/A Minor page faults: 465855 Major page faults: 0 Voluntary context switches: 15822