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 01:18:11 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 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 0.366 0.566 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.361 0.454 0.558- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.458 0.496 0.393- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.625 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.593 0.532 0.503- 57 1.10 55 1.10 56 1.10 12 1.87 6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.342 0.539 0.523- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.427 0.577 0.408- 20 1.67 19 1.69 1 1.86 3 1.87 9 0.237 0.542 0.557- 43 1.49 42 1.50 18 1.64 25 1.75 10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.218 0.396 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.583 0.564 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.545 0.305 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.643 0.336 0.316- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.356 0.596 0.599- 33 0.98 7 1.66 18 0.287 0.538 0.516- 9 1.64 7 1.65 19 0.440 0.612 0.507- 40 0.97 8 1.69 20 0.440 0.629 0.325- 41 0.97 8 1.67 21 0.533 0.602 0.383- 54 0.98 12 1.67 22 0.583 0.500 0.321- 12 1.64 14 1.64 23 0.565 0.730 0.376- 61 0.97 13 1.68 24 0.647 0.765 0.317- 62 0.97 13 1.66 25 0.217 0.464 0.592- 9 1.75 10 1.75 11 1.76 26 0.212 0.418 0.406- 49 1.02 48 1.02 11 1.72 27 0.144 0.495 0.719- 51 1.02 50 1.02 10 1.73 28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76 29 0.685 0.382 0.265- 69 1.02 70 1.02 16 1.72 30 0.521 0.262 0.227- 72 1.02 71 1.02 15 1.72 31 0.356 0.530 0.360- 1 1.10 32 0.350 0.614 0.395- 1 1.10 33 0.385 0.614 0.590- 17 0.98 34 0.353 0.415 0.509- 2 1.10 35 0.346 0.440 0.622- 2 1.10 36 0.398 0.453 0.568- 2 1.10 37 0.494 0.505 0.390- 3 1.10 38 0.449 0.472 0.330- 3 1.10 39 0.452 0.460 0.448- 3 1.10 40 0.471 0.626 0.513- 19 0.97 41 0.472 0.629 0.313- 20 0.97 42 0.235 0.586 0.638- 9 1.50 43 0.208 0.570 0.486- 9 1.49 44 0.188 0.383 0.713- 10 1.49 45 0.226 0.485 0.765- 10 1.49 46 0.261 0.360 0.522- 11 1.49 47 0.180 0.352 0.543- 11 1.49 48 0.239 0.432 0.370- 26 1.02 49 0.184 0.441 0.384- 26 1.02 50 0.144 0.544 0.734- 27 1.02 51 0.116 0.481 0.686- 27 1.02 52 0.659 0.608 0.369- 4 1.10 53 0.624 0.628 0.277- 4 1.10 54 0.535 0.651 0.378- 21 0.98 55 0.625 0.506 0.506- 5 1.10 56 0.567 0.497 0.523- 5 1.10 57 0.594 0.573 0.552- 5 1.10 58 0.632 0.785 0.522- 6 1.10 59 0.673 0.721 0.514- 6 1.10 60 0.619 0.702 0.552- 6 1.10 61 0.554 0.776 0.373- 23 0.97 62 0.665 0.800 0.342- 24 0.97 63 0.529 0.437 0.219- 14 1.49 64 0.606 0.455 0.170- 14 1.49 65 0.565 0.254 0.376- 15 1.49 66 0.508 0.343 0.358- 15 1.49 67 0.653 0.342 0.414- 16 1.49 68 0.647 0.265 0.288- 16 1.49 69 0.698 0.423 0.295- 29 1.02 70 0.687 0.385 0.198- 29 1.02 71 0.499 0.285 0.187- 30 1.02 72 0.539 0.226 0.194- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.365795110 0.565932130 0.412501100 0.361337500 0.454068820 0.557875280 0.458012410 0.495613900 0.393488920 0.625323720 0.626838220 0.350435770 0.593073290 0.532288530 0.502899810 0.637612430 0.732250410 0.504229560 0.342430100 0.539336990 0.523095130 0.427352400 0.576504850 0.408043780 0.237043080 0.542011240 0.557384180 0.194899240 0.455681550 0.698975260 0.217915660 0.396279760 0.516496350 0.582616480 0.564289710 0.387932330 0.619507480 0.715225080 0.387060060 0.576338980 0.439366260 0.247803080 0.545250010 0.305050270 0.314544460 0.643456100 0.335950030 0.316165110 0.355574640 0.596012590 0.599235760 0.287458420 0.537614470 0.516109750 0.440155870 0.611883690 0.506851180 0.439828550 0.628677910 0.325178600 0.532975170 0.601828430 0.382596150 0.582789340 0.499850750 0.320734220 0.564614060 0.730089720 0.375545920 0.647216360 0.764562370 0.317190360 0.217381190 0.463961660 0.591563370 0.211829100 0.417539120 0.406114780 0.144457970 0.494650400 0.719247350 0.588885660 0.361269590 0.290862460 0.684500380 0.382116110 0.265068350 0.521364620 0.261920960 0.227336190 0.355750280 0.530193090 0.360214740 0.350159890 0.614236950 0.395471930 0.385447260 0.614414160 0.589503210 0.352648120 0.415481250 0.508536260 0.345618460 0.440238940 0.621577280 0.397671850 0.452842320 0.567814650 0.493901370 0.505472780 0.390371650 0.448623070 0.471599160 0.330140620 0.451926850 0.460236540 0.448309240 0.471031640 0.625713150 0.513264010 0.471714820 0.629274710 0.312826000 0.235315770 0.586259510 0.637655220 0.208142510 0.570205200 0.485754710 0.188207930 0.382595150 0.713314410 0.226435150 0.484853790 0.765069080 0.261198890 0.359702150 0.522322120 0.180329920 0.351634770 0.543114990 0.238839350 0.432141260 0.370044810 0.183831750 0.440869760 0.383933590 0.143696910 0.544274550 0.734188890 0.116444850 0.480931610 0.685656840 0.658654990 0.608462840 0.369217900 0.624361290 0.627527980 0.276815510 0.535475030 0.650745540 0.378093870 0.625169430 0.505713250 0.505647200 0.566903480 0.496813670 0.523083430 0.593950780 0.572846660 0.552454730 0.632354960 0.785029560 0.522391870 0.673205920 0.720856370 0.513596140 0.618633980 0.701713590 0.552003230 0.554132190 0.775908130 0.372595320 0.665118510 0.800260250 0.342217140 0.528697650 0.437427210 0.219121880 0.605605680 0.455443410 0.170430320 0.565206930 0.254225570 0.375593370 0.508406810 0.343024310 0.357723170 0.652715600 0.342041650 0.413685630 0.647236840 0.264506850 0.288050820 0.697762630 0.422956210 0.295362950 0.687479250 0.385085300 0.197602870 0.499172010 0.285069940 0.186590270 0.538746390 0.226441670 0.193625140 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) 0.36579511 0.56593213 0.41250110 0.36133750 0.45406882 0.55787528 0.45801241 0.49561390 0.39348892 0.62532372 0.62683822 0.35043577 0.59307329 0.53228853 0.50289981 0.63761243 0.73225041 0.50422956 0.34243010 0.53933699 0.52309513 0.42735240 0.57650485 0.40804378 0.23704308 0.54201124 0.55738418 0.19489924 0.45568155 0.69897526 0.21791566 0.39627976 0.51649635 0.58261648 0.56428971 0.38793233 0.61950748 0.71522508 0.38706006 0.57633898 0.43936626 0.24780308 0.54525001 0.30505027 0.31454446 0.64345610 0.33595003 0.31616511 0.35557464 0.59601259 0.59923576 0.28745842 0.53761447 0.51610975 0.44015587 0.61188369 0.50685118 0.43982855 0.62867791 0.32517860 0.53297517 0.60182843 0.38259615 0.58278934 0.49985075 0.32073422 0.56461406 0.73008972 0.37554592 0.64721636 0.76456237 0.31719036 0.21738119 0.46396166 0.59156337 0.21182910 0.41753912 0.40611478 0.14445797 0.49465040 0.71924735 0.58888566 0.36126959 0.29086246 0.68450038 0.38211611 0.26506835 0.52136462 0.26192096 0.22733619 0.35575028 0.53019309 0.36021474 0.35015989 0.61423695 0.39547193 0.38544726 0.61441416 0.58950321 0.35264812 0.41548125 0.50853626 0.34561846 0.44023894 0.62157728 0.39767185 0.45284232 0.56781465 0.49390137 0.50547278 0.39037165 0.44862307 0.47159916 0.33014062 0.45192685 0.46023654 0.44830924 0.47103164 0.62571315 0.51326401 0.47171482 0.62927471 0.31282600 0.23531577 0.58625951 0.63765522 0.20814251 0.57020520 0.48575471 0.18820793 0.38259515 0.71331441 0.22643515 0.48485379 0.76506908 0.26119889 0.35970215 0.52232212 0.18032992 0.35163477 0.54311499 0.23883935 0.43214126 0.37004481 0.18383175 0.44086976 0.38393359 0.14369691 0.54427455 0.73418889 0.11644485 0.48093161 0.68565684 0.65865499 0.60846284 0.36921790 0.62436129 0.62752798 0.27681551 0.53547503 0.65074554 0.37809387 0.62516943 0.50571325 0.50564720 0.56690348 0.49681367 0.52308343 0.59395078 0.57284666 0.55245473 0.63235496 0.78502956 0.52239187 0.67320592 0.72085637 0.51359614 0.61863398 0.70171359 0.55200323 0.55413219 0.77590813 0.37259532 0.66511851 0.80026025 0.34221714 0.52869765 0.43742721 0.21912188 0.60560568 0.45544341 0.17043032 0.56520693 0.25422557 0.37559337 0.50840681 0.34302431 0.35772317 0.65271560 0.34204165 0.41368563 0.64723684 0.26450685 0.28805082 0.69776263 0.42295621 0.29536295 0.68747925 0.38508530 0.19760287 0.49917201 0.28506994 0.18659027 0.53874639 0.22644167 0.19362514 position of ions in cartesian coordinates (Angst): 10.97385330 11.31864260 6.18751650 10.84012500 9.08137640 8.36812920 13.74037230 9.91227800 5.90233380 18.75971160 12.53676440 5.25653655 17.79219870 10.64577060 7.54349715 19.12837290 14.64500820 7.56344340 10.27290300 10.78673980 7.84642695 12.82057200 11.53009700 6.12065670 7.11129240 10.84022480 8.36076270 5.84697720 9.11363100 10.48462890 6.53746980 7.92559520 7.74744525 17.47849440 11.28579420 5.81898495 18.58522440 14.30450160 5.80590090 17.29016940 8.78732520 3.71704620 16.35750030 6.10100540 4.71816690 19.30368300 6.71900060 4.74247665 10.66723920 11.92025180 8.98853640 8.62375260 10.75228940 7.74164625 13.20467610 12.23767380 7.60276770 13.19485650 12.57355820 4.87767900 15.98925510 12.03656860 5.73894225 17.48368020 9.99701500 4.81101330 16.93842180 14.60179440 5.63318880 19.41649080 15.29124740 4.75785540 6.52143570 9.27923320 8.87345055 6.35487300 8.35078240 6.09172170 4.33373910 9.89300800 10.78871025 17.66656980 7.22539180 4.36293690 20.53501140 7.64232220 3.97602525 15.64093860 5.23841920 3.41004285 10.67250840 10.60386180 5.40322110 10.50479670 12.28473900 5.93207895 11.56341780 12.28828320 8.84254815 10.57944360 8.30962500 7.62804390 10.36855380 8.80477880 9.32365920 11.93015550 9.05684640 8.51721975 14.81704110 10.10945560 5.85557475 13.45869210 9.43198320 4.95210930 13.55780550 9.20473080 6.72463860 14.13094920 12.51426300 7.69896015 14.15144460 12.58549420 4.69239000 7.05947310 11.72519020 9.56482830 6.24427530 11.40410400 7.28632065 5.64623790 7.65190300 10.69971615 6.79305450 9.69707580 11.47603620 7.83596670 7.19404300 7.83483180 5.40989760 7.03269540 8.14672485 7.16518050 8.64282520 5.55067215 5.51495250 8.81739520 5.75900385 4.31090730 10.88549100 11.01283335 3.49334550 9.61863220 10.28485260 19.75964970 12.16925680 5.53826850 18.73083870 12.55055960 4.15223265 16.06425090 13.01491080 5.67140805 18.75508290 10.11426500 7.58470800 17.00710440 9.93627340 7.84625145 17.81852340 11.45693320 8.28682095 18.97064880 15.70059120 7.83587805 20.19617760 14.41712740 7.70394210 18.55901940 14.03427180 8.28004845 16.62396570 15.51816260 5.58892980 19.95355530 16.00520500 5.13325710 15.86092950 8.74854420 3.28682820 18.16817040 9.10886820 2.55645480 16.95620790 5.08451140 5.63390055 15.25220430 6.86048620 5.36584755 19.58146800 6.84083300 6.20528445 19.41710520 5.29013700 4.32076230 20.93287890 8.45912420 4.43044425 20.62437750 7.70170600 2.96404305 14.97516030 5.70139880 2.79885405 16.16239170 4.52883340 2.90437710 -------------------------------------------------------------------------------------------------------- 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 1508464. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2390 Maximum index for augmentation-charges 4249 (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 : 322 total energy-change (2. order) : 0.1512362E+04 (-0.4353905E+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 = 16143.35549099 -Hartree energ DENC = -21659.99930179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14576728 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04125437 eigenvalues EBANDS = -1041.03121910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.36194393 eV energy without entropy = 1512.32068957 energy(sigma->0) = 1512.34819248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1259277E+04 (-0.1181911E+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 = 16143.35549099 -Hartree energ DENC = -21659.99930179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14576728 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04032441 eigenvalues EBANDS = -2300.30720640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.08502669 eV energy without entropy = 253.04470227 energy(sigma->0) = 253.07158521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6078070E+03 (-0.6040368E+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 = 16143.35549099 -Hartree energ DENC = -21659.99930179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14576728 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02616441 eigenvalues EBANDS = -2908.10007822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.72200514 eV energy without entropy = -354.74816955 energy(sigma->0) = -354.73072661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7831795E+02 (-0.7798580E+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 = 16143.35549099 -Hartree energ DENC = -21659.99930179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14576728 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03339745 eigenvalues EBANDS = -2986.42525958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.03995346 eV energy without entropy = -433.07335091 energy(sigma->0) = -433.05108594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1861614E+01 (-0.1858131E+01) number of electron 184.0000042 magnetization augmentation part 8.2865780 magnetization Broyden mixing: rms(total) = 0.42590E+01 rms(broyden)= 0.42564E+01 rms(prec ) = 0.44184E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -21659.99930179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14576728 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03374628 eigenvalues EBANDS = -2988.28722199 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90156704 eV energy without entropy = -434.93531332 energy(sigma->0) = -434.91281580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4580463E+02 (-0.1483567E+02) number of electron 184.0000032 magnetization augmentation part 6.4082078 magnetization Broyden mixing: rms(total) = 0.20787E+01 rms(broyden)= 0.20779E+01 rms(prec ) = 0.21164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1539 1.1539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22084.90188812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39733050 PAW double counting = 10127.50718189 -9982.00951468 entropy T*S EENTRO = 0.04260498 eigenvalues EBANDS = -2537.72984342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09693225 eV energy without entropy = -389.13953723 energy(sigma->0) = -389.11113391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3474365E+01 (-0.1251694E+01) number of electron 184.0000031 magnetization augmentation part 6.1097698 magnetization Broyden mixing: rms(total) = 0.10356E+01 rms(broyden)= 0.10354E+01 rms(prec ) = 0.10603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 1.2927 1.2927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22225.63542961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.61968575 PAW double counting = 15051.67519161 -14906.92095558 entropy T*S EENTRO = 0.04540265 eigenvalues EBANDS = -2401.00365899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62256758 eV energy without entropy = -385.66797023 energy(sigma->0) = -385.63770180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1425598E+01 (-0.1887732E+00) number of electron 184.0000032 magnetization augmentation part 6.2096833 magnetization Broyden mixing: rms(total) = 0.42021E+00 rms(broyden)= 0.42015E+00 rms(prec ) = 0.43907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 2.3014 1.0814 1.0814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22297.15463549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.56103157 PAW double counting = 17262.17467613 -17117.63404886 entropy T*S EENTRO = 0.04718419 eigenvalues EBANDS = -2331.78837364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.19696950 eV energy without entropy = -384.24415370 energy(sigma->0) = -384.21269757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5175565E+00 (-0.1291067E+00) number of electron 184.0000031 magnetization augmentation part 6.1764826 magnetization Broyden mixing: rms(total) = 0.13018E+00 rms(broyden)= 0.12995E+00 rms(prec ) = 0.15072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3008 2.3206 1.0619 1.0619 0.7586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22381.90367852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.84704930 PAW double counting = 18956.80345175 -18812.58166380 entropy T*S EENTRO = 0.03402461 eigenvalues EBANDS = -2250.47579292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67941300 eV energy without entropy = -383.71343760 energy(sigma->0) = -383.69075453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.6095258E-01 (-0.3588597E-01) number of electron 184.0000031 magnetization augmentation part 6.1711394 magnetization Broyden mixing: rms(total) = 0.12634E+00 rms(broyden)= 0.12604E+00 rms(prec ) = 0.14353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1178 2.3124 1.0470 1.0470 0.7093 0.4733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22395.32316724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19753903 PAW double counting = 19008.32770859 -18864.07650060 entropy T*S EENTRO = 0.04354420 eigenvalues EBANDS = -2237.38478098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61846041 eV energy without entropy = -383.66200461 energy(sigma->0) = -383.63297515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.2936593E-01 (-0.2291702E-01) number of electron 184.0000031 magnetization augmentation part 6.1668179 magnetization Broyden mixing: rms(total) = 0.78558E-01 rms(broyden)= 0.78093E-01 rms(prec ) = 0.94327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1288 2.2282 1.5543 1.0520 1.0520 0.4430 0.4430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22400.98659282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30244832 PAW double counting = 19008.45701286 -18864.18493040 entropy T*S EENTRO = 0.04760382 eigenvalues EBANDS = -2231.82183285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58909448 eV energy without entropy = -383.63669830 energy(sigma->0) = -383.60496242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2557597E-01 (-0.3214529E-02) number of electron 184.0000031 magnetization augmentation part 6.1667568 magnetization Broyden mixing: rms(total) = 0.44446E-01 rms(broyden)= 0.44349E-01 rms(prec ) = 0.60803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2503 2.3328 2.3328 1.1231 1.1231 0.9929 0.4238 0.4238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22416.44357364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56311514 PAW double counting = 18995.88086940 -18851.54631648 entropy T*S EENTRO = 0.04405398 eigenvalues EBANDS = -2216.65886350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56351851 eV energy without entropy = -383.60757249 energy(sigma->0) = -383.57820317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1880084E-01 (-0.5055503E-02) number of electron 184.0000032 magnetization augmentation part 6.1663614 magnetization Broyden mixing: rms(total) = 0.60077E-01 rms(broyden)= 0.59898E-01 rms(prec ) = 0.70065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 2.4642 2.4642 1.0926 1.0926 0.8337 0.8337 0.4096 0.4096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22440.87005971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98856008 PAW double counting = 18988.39964574 -18843.99884923 entropy T*S EENTRO = 0.04829826 eigenvalues EBANDS = -2192.70950940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54471767 eV energy without entropy = -383.59301593 energy(sigma->0) = -383.56081709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.6882092E-02 (-0.3217705E-02) number of electron 184.0000031 magnetization augmentation part 6.1629550 magnetization Broyden mixing: rms(total) = 0.22682E-01 rms(broyden)= 0.22549E-01 rms(prec ) = 0.32473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2366 3.0089 2.5558 1.0800 1.0800 1.0697 0.8164 0.6843 0.4171 0.4171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22448.99622478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11685556 PAW double counting = 18981.99924628 -18837.59164394 entropy T*S EENTRO = 0.04663772 eigenvalues EBANDS = -2184.70990300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53783557 eV energy without entropy = -383.58447330 energy(sigma->0) = -383.55338148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.3912962E-02 (-0.1066468E-02) number of electron 184.0000031 magnetization augmentation part 6.1611896 magnetization Broyden mixing: rms(total) = 0.25937E-01 rms(broyden)= 0.25797E-01 rms(prec ) = 0.31995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2436 3.3309 2.4999 1.2348 1.1352 1.1352 0.7755 0.7755 0.7175 0.4156 0.4156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22462.37006320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28985866 PAW double counting = 18959.27890636 -18814.84886562 entropy T*S EENTRO = 0.04606483 eigenvalues EBANDS = -2171.53484615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54174854 eV energy without entropy = -383.58781336 energy(sigma->0) = -383.55710348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7568316E-02 (-0.1051706E-02) number of electron 184.0000031 magnetization augmentation part 6.1602666 magnetization Broyden mixing: rms(total) = 0.19395E-01 rms(broyden)= 0.19255E-01 rms(prec ) = 0.23843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 3.8830 2.4717 1.8281 1.2601 1.0325 1.0325 1.0820 0.6274 0.6274 0.4138 0.4138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22469.55896292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35157565 PAW double counting = 18946.65943333 -18802.22490433 entropy T*S EENTRO = 0.04867755 eigenvalues EBANDS = -2164.42233272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54931685 eV energy without entropy = -383.59799440 energy(sigma->0) = -383.56554270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1410063E-01 (-0.6429467E-03) number of electron 184.0000031 magnetization augmentation part 6.1605819 magnetization Broyden mixing: rms(total) = 0.90625E-02 rms(broyden)= 0.89840E-02 rms(prec ) = 0.11829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 4.8970 2.4785 2.4785 1.1477 1.0270 1.0270 0.9749 0.9749 0.6273 0.6273 0.4136 0.4136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22479.20263161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40289975 PAW double counting = 18930.55436563 -18786.11499446 entropy T*S EENTRO = 0.04945941 eigenvalues EBANDS = -2154.84971279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56341748 eV energy without entropy = -383.61287689 energy(sigma->0) = -383.57990395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7511001E-02 (-0.3487969E-03) number of electron 184.0000031 magnetization augmentation part 6.1608793 magnetization Broyden mixing: rms(total) = 0.81313E-02 rms(broyden)= 0.81191E-02 rms(prec ) = 0.99609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 4.9512 2.4814 2.4814 1.1603 1.0484 1.0484 0.9519 0.9519 0.6221 0.6221 0.4135 0.4135 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22483.96982217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42656387 PAW double counting = 18926.65049090 -18782.21111933 entropy T*S EENTRO = 0.05212017 eigenvalues EBANDS = -2150.11635850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57092848 eV energy without entropy = -383.62304865 energy(sigma->0) = -383.58830187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2785936E-02 (-0.1102445E-03) number of electron 184.0000031 magnetization augmentation part 6.1603951 magnetization Broyden mixing: rms(total) = 0.77107E-02 rms(broyden)= 0.77038E-02 rms(prec ) = 0.94364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 4.9279 2.4882 2.4882 1.1532 1.0457 1.0457 0.9832 0.9832 0.6213 0.6213 0.4136 0.4136 0.4883 0.4883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22484.72170691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42654879 PAW double counting = 18928.49658425 -18784.05761832 entropy T*S EENTRO = 0.05356942 eigenvalues EBANDS = -2149.36828823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57371441 eV energy without entropy = -383.62728383 energy(sigma->0) = -383.59157089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1171342E-02 (-0.7823292E-05) number of electron 184.0000031 magnetization augmentation part 6.1604140 magnetization Broyden mixing: rms(total) = 0.76832E-02 rms(broyden)= 0.76814E-02 rms(prec ) = 0.94743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 4.9277 2.4879 2.4879 1.1607 1.0494 1.0494 0.9779 0.9779 0.6224 0.6224 0.4136 0.4136 0.5171 0.5171 0.4124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22485.00678528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42653661 PAW double counting = 18930.79992186 -18786.36073460 entropy T*S EENTRO = 0.05430000 eigenvalues EBANDS = -2149.08532094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57488575 eV energy without entropy = -383.62918576 energy(sigma->0) = -383.59298576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1912991E-03 (-0.3196500E-05) number of electron 184.0000031 magnetization augmentation part 6.1603940 magnetization Broyden mixing: rms(total) = 0.78690E-02 rms(broyden)= 0.78687E-02 rms(prec ) = 0.96595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 4.9219 2.4897 2.4897 1.1503 1.0498 1.0498 0.9856 0.9856 0.5877 0.6215 0.6215 0.4136 0.4136 0.5555 0.5555 0.1412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22485.06013300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42633389 PAW double counting = 18930.90072528 -18786.46150411 entropy T*S EENTRO = 0.05452236 eigenvalues EBANDS = -2149.03221805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57507705 eV energy without entropy = -383.62959941 energy(sigma->0) = -383.59325117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1500226E-03 (-0.4815295E-06) number of electron 184.0000031 magnetization augmentation part 6.1603401 magnetization Broyden mixing: rms(total) = 0.80978E-02 rms(broyden)= 0.80976E-02 rms(prec ) = 0.98678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 5.1009 2.7081 2.5422 2.4730 1.0245 1.0245 1.1795 1.0701 1.0701 0.9055 0.9055 0.4137 0.4137 0.6122 0.6122 0.5451 0.5451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22485.06363374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42657798 PAW double counting = 18931.32986138 -18786.89095228 entropy T*S EENTRO = 0.05440817 eigenvalues EBANDS = -2149.02868517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57522708 eV energy without entropy = -383.62963525 energy(sigma->0) = -383.59336313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1552776E-02 (-0.7193160E-04) number of electron 184.0000031 magnetization augmentation part 6.1598090 magnetization Broyden mixing: rms(total) = 0.90259E-02 rms(broyden)= 0.90058E-02 rms(prec ) = 0.10026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 5.5242 3.6828 2.7538 2.3443 1.3228 1.1333 1.1333 1.1345 1.1345 0.9245 0.9245 0.4137 0.4137 0.6646 0.6646 0.5698 0.5557 0.5557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22485.00885869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42577037 PAW double counting = 18931.89086240 -18787.45461852 entropy T*S EENTRO = 0.04975987 eigenvalues EBANDS = -2149.07689187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57677985 eV energy without entropy = -383.62653972 energy(sigma->0) = -383.59336648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.3697600E-02 (-0.1226923E-03) number of electron 184.0000031 magnetization augmentation part 6.1594478 magnetization Broyden mixing: rms(total) = 0.97395E-02 rms(broyden)= 0.97315E-02 rms(prec ) = 0.10455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4823 5.7835 4.4679 2.8621 2.2699 1.6220 1.1254 1.1254 1.1884 1.1884 1.0101 1.0101 0.4137 0.4137 0.6588 0.6588 0.6147 0.6147 0.6529 0.4842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22485.59421941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42143474 PAW double counting = 18931.34577964 -18786.90886594 entropy T*S EENTRO = 0.04637146 eigenvalues EBANDS = -2148.48817453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58047745 eV energy without entropy = -383.62684892 energy(sigma->0) = -383.59593461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) :-0.2978983E-02 (-0.9512744E-04) number of electron 184.0000031 magnetization augmentation part 6.1593323 magnetization Broyden mixing: rms(total) = 0.11305E-01 rms(broyden)= 0.11298E-01 rms(prec ) = 0.11968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5223 5.3699 5.8482 2.9886 2.3222 1.6084 1.1783 1.1783 1.1121 1.1121 1.0338 1.0338 0.9061 0.9061 0.4137 0.4137 0.6512 0.6512 0.5766 0.5766 0.5651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22485.53260897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41436635 PAW double counting = 18931.34585859 -18786.90825930 entropy T*S EENTRO = 0.04334947 eigenvalues EBANDS = -2148.54335915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58345644 eV energy without entropy = -383.62680591 energy(sigma->0) = -383.59790626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.1247694E-02 (-0.7078003E-04) number of electron 184.0000031 magnetization augmentation part 6.1592972 magnetization Broyden mixing: rms(total) = 0.13307E-01 rms(broyden)= 0.13304E-01 rms(prec ) = 0.13987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 5.9106 4.1588 3.0043 2.3131 0.9377 1.7195 1.1482 1.1482 1.0412 1.0412 1.1400 1.0335 0.8605 0.8605 0.4137 0.4137 0.6799 0.6799 0.5862 0.5862 0.5501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22485.04718353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41131881 PAW double counting = 18930.71587681 -18786.27920841 entropy T*S EENTRO = 0.04066496 eigenvalues EBANDS = -2149.02336935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58470413 eV energy without entropy = -383.62536909 energy(sigma->0) = -383.59825911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2898402E-03 (-0.1019633E-03) number of electron 184.0000031 magnetization augmentation part 6.1596081 magnetization Broyden mixing: rms(total) = 0.10016E-01 rms(broyden)= 0.10012E-01 rms(prec ) = 0.10751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 6.1773 2.9899 2.9899 3.1308 2.3216 2.1311 1.0789 1.0789 1.1102 1.1102 1.0442 1.0442 0.8652 0.8652 0.4137 0.4137 0.6484 0.6484 0.5821 0.5821 0.5229 0.4605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22485.91613875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41384388 PAW double counting = 18932.91059959 -18788.47319039 entropy T*S EENTRO = 0.04385884 eigenvalues EBANDS = -2148.16116372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58499397 eV energy without entropy = -383.62885281 energy(sigma->0) = -383.59961358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1075952E-02 (-0.1495138E-03) number of electron 184.0000031 magnetization augmentation part 6.1596953 magnetization Broyden mixing: rms(total) = 0.84939E-02 rms(broyden)= 0.84827E-02 rms(prec ) = 0.92426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4907 6.3960 3.4510 3.4510 3.1724 2.3964 2.0807 1.0257 1.0257 1.1521 1.1521 0.9259 0.9259 0.9656 0.9656 0.6564 0.6564 0.4137 0.4137 0.6734 0.6734 0.5847 0.5847 0.5425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22486.76781196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41616168 PAW double counting = 18937.63579670 -18793.19875553 entropy T*S EENTRO = 0.04782269 eigenvalues EBANDS = -2147.31648009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58606992 eV energy without entropy = -383.63389261 energy(sigma->0) = -383.60201082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4739117E-03 (-0.7289980E-04) number of electron 184.0000031 magnetization augmentation part 6.1595654 magnetization Broyden mixing: rms(total) = 0.10354E-01 rms(broyden)= 0.10353E-01 rms(prec ) = 0.11023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5495 6.6127 4.1922 4.1922 3.3877 2.3266 2.3266 1.0851 1.0851 1.1426 1.1426 1.0267 1.0267 1.0437 0.7013 0.7013 0.7961 0.4137 0.4137 0.6848 0.6848 0.5791 0.5791 0.5474 0.4950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22486.97134881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41667904 PAW double counting = 18938.86297488 -18794.42649584 entropy T*S EENTRO = 0.04830328 eigenvalues EBANDS = -2147.11385296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58654383 eV energy without entropy = -383.63484711 energy(sigma->0) = -383.60264493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) :-0.5981437E-03 (-0.1732653E-03) number of electron 184.0000031 magnetization augmentation part 6.1597507 magnetization Broyden mixing: rms(total) = 0.12763E-01 rms(broyden)= 0.12730E-01 rms(prec ) = 0.13897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4959 6.7753 4.7308 3.3656 1.9315 1.9315 2.3710 2.1790 1.0894 1.0894 1.1837 1.1837 1.0087 1.0087 0.7965 0.7965 0.7796 0.7796 0.4137 0.4137 0.7048 0.5762 0.5762 0.6023 0.6023 0.5073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22488.16109864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41667663 PAW double counting = 18943.13661637 -18798.70081118 entropy T*S EENTRO = 0.05474024 eigenvalues EBANDS = -2145.93046199 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58714198 eV energy without entropy = -383.64188222 energy(sigma->0) = -383.60538873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) :-0.1150640E-02 (-0.5219408E-03) number of electron 184.0000031 magnetization augmentation part 6.1597013 magnetization Broyden mixing: rms(total) = 0.85583E-02 rms(broyden)= 0.84812E-02 rms(prec ) = 0.90833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 7.0895 6.1795 3.4055 2.3398 2.3398 1.9328 1.9328 1.1932 1.1932 1.1952 1.1952 0.8014 0.8014 1.0081 1.0081 0.8197 0.8197 0.4137 0.4137 0.5841 0.5841 0.6224 0.6224 0.6501 0.6501 0.5251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22486.57587037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40875938 PAW double counting = 18937.50354818 -18793.06364374 entropy T*S EENTRO = 0.04429600 eigenvalues EBANDS = -2147.50257865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58829262 eV energy without entropy = -383.63258861 energy(sigma->0) = -383.60305795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2487742E-02 (-0.5562984E-03) number of electron 184.0000031 magnetization augmentation part 6.1599999 magnetization Broyden mixing: rms(total) = 0.65145E-02 rms(broyden)= 0.64931E-02 rms(prec ) = 0.70127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5136 7.1841 6.2753 3.4562 2.3331 2.3331 1.9866 1.9866 1.1744 1.1744 1.2173 1.2173 0.8164 0.8164 0.9777 0.9777 0.8077 0.8077 0.7231 0.4137 0.4137 0.6133 0.6133 0.5747 0.5747 0.5309 0.5309 0.3377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22485.96958599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40004996 PAW double counting = 18935.36185193 -18790.91789460 entropy T*S EENTRO = 0.04096876 eigenvalues EBANDS = -2148.10336701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59078036 eV energy without entropy = -383.63174911 energy(sigma->0) = -383.60443661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6760509E-03 (-0.1446758E-03) number of electron 184.0000031 magnetization augmentation part 6.1601653 magnetization Broyden mixing: rms(total) = 0.79629E-02 rms(broyden)= 0.79597E-02 rms(prec ) = 0.85772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4948 7.2188 6.5807 3.4755 2.0045 2.0045 2.3455 2.3455 1.3501 1.1467 1.1467 0.8640 0.8640 1.1459 0.9901 0.9901 0.8226 0.8226 0.4137 0.4137 0.5829 0.5829 0.6211 0.6211 0.6208 0.6208 0.5131 0.3730 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22485.87539205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39904671 PAW double counting = 18935.75950963 -18791.31527176 entropy T*S EENTRO = 0.04060472 eigenvalues EBANDS = -2148.19715025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59145641 eV energy without entropy = -383.63206113 energy(sigma->0) = -383.60499132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.6209923E-03 (-0.1898412E-04) number of electron 184.0000031 magnetization augmentation part 6.1602266 magnetization Broyden mixing: rms(total) = 0.87823E-02 rms(broyden)= 0.87817E-02 rms(prec ) = 0.95076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 7.2190 6.9887 3.4893 2.0303 2.0303 2.3537 2.3537 1.3390 1.1427 1.1427 1.1557 0.8858 0.8858 0.9876 0.9876 0.8135 0.8135 0.4137 0.4137 0.6382 0.6382 0.5809 0.5809 0.6097 0.6097 0.5214 0.4720 0.4720 0.3019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22485.63089276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39813335 PAW double counting = 18936.07105562 -18791.62670452 entropy T*S EENTRO = 0.03992840 eigenvalues EBANDS = -2148.44079407 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59207740 eV energy without entropy = -383.63200580 energy(sigma->0) = -383.60538687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) :-0.7979526E-03 (-0.5682402E-04) number of electron 184.0000031 magnetization augmentation part 6.1601607 magnetization Broyden mixing: rms(total) = 0.11060E-01 rms(broyden)= 0.11060E-01 rms(prec ) = 0.12072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 7.3020 5.4331 3.4898 2.3281 2.3281 1.8334 1.8334 1.1629 1.3795 1.2041 1.2041 0.9380 0.9380 1.1426 1.0321 1.0321 0.8070 0.8070 0.5828 0.5828 0.7160 0.4137 0.4137 0.6220 0.6220 0.5967 0.5967 0.5336 0.5336 0.4807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22485.08333895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39613465 PAW double counting = 18935.58204033 -18791.13754604 entropy T*S EENTRO = 0.03898414 eigenvalues EBANDS = -2148.98634606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59287535 eV energy without entropy = -383.63185949 energy(sigma->0) = -383.60587007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.7523322E-03 (-0.9766239E-04) number of electron 184.0000031 magnetization augmentation part 6.1600636 magnetization Broyden mixing: rms(total) = 0.85948E-02 rms(broyden)= 0.85938E-02 rms(prec ) = 0.92638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4260 7.4347 4.8520 3.7107 2.3690 2.3690 1.7141 1.7351 1.7351 1.3863 1.3863 1.3108 1.0244 1.0244 1.0785 0.9814 0.9814 0.6893 0.6893 0.7595 0.7595 0.7979 0.4137 0.4137 0.6612 0.6139 0.6139 0.5781 0.5781 0.5160 0.5143 0.5143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22486.00204731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40026664 PAW double counting = 18937.75633889 -18793.31319353 entropy T*S EENTRO = 0.04069212 eigenvalues EBANDS = -2148.07137642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59212302 eV energy without entropy = -383.63281515 energy(sigma->0) = -383.60568706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.6133566E-03 (-0.1394212E-03) number of electron 184.0000031 magnetization augmentation part 6.1597942 magnetization Broyden mixing: rms(total) = 0.50005E-02 rms(broyden)= 0.49972E-02 rms(prec ) = 0.55222E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 7.6840 4.7508 4.2015 1.9194 2.4839 2.4839 1.6817 1.6817 1.7245 1.7245 1.0724 1.0724 1.1923 1.1923 0.7003 0.7003 0.8676 0.8676 0.8957 0.8957 0.6571 0.6571 0.4137 0.4137 0.7071 0.6048 0.6048 0.6135 0.6135 0.5152 0.5121 0.5121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22486.47601409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40103107 PAW double counting = 18940.38416154 -18795.94231375 entropy T*S EENTRO = 0.04227261 eigenvalues EBANDS = -2147.59907035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59273638 eV energy without entropy = -383.63500899 energy(sigma->0) = -383.60682725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1076706E-02 (-0.6961558E-04) number of electron 184.0000031 magnetization augmentation part 6.1595992 magnetization Broyden mixing: rms(total) = 0.36445E-02 rms(broyden)= 0.36417E-02 rms(prec ) = 0.40657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 7.7196 4.3456 4.3318 2.2239 2.5170 2.5170 1.6581 1.6581 1.7232 1.7232 1.0690 1.0690 1.1668 1.1668 1.0380 0.6921 0.6921 0.8940 0.8940 0.6667 0.6667 0.7512 0.7512 0.4137 0.4137 0.6134 0.6134 0.6234 0.6234 0.5925 0.5259 0.4917 0.4917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22486.73916784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39940037 PAW double counting = 18942.03311606 -18797.59145227 entropy T*S EENTRO = 0.04308664 eigenvalues EBANDS = -2147.33599263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59381308 eV energy without entropy = -383.63689972 energy(sigma->0) = -383.60817530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.7850264E-04 (-0.1149059E-04) number of electron 184.0000031 magnetization augmentation part 6.1596787 magnetization Broyden mixing: rms(total) = 0.37074E-02 rms(broyden)= 0.37049E-02 rms(prec ) = 0.41520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 7.9063 4.4890 3.2089 3.2089 2.6154 2.6154 1.6259 1.6259 1.5902 1.5902 1.3488 1.0908 1.0908 1.1011 1.1011 0.9360 0.9360 0.8739 0.8739 0.7011 0.7011 0.6933 0.6933 0.4137 0.4137 0.6729 0.6729 0.6191 0.6191 0.5964 0.5964 0.5163 0.5099 0.5099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22486.97804253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39935284 PAW double counting = 18941.65197496 -18797.21030637 entropy T*S EENTRO = 0.04417277 eigenvalues EBANDS = -2147.09823984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59389159 eV energy without entropy = -383.63806436 energy(sigma->0) = -383.60861584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 347 total energy-change (2. order) :-0.1602426E-03 (-0.1564912E-04) number of electron 184.0000031 magnetization augmentation part 6.1597799 magnetization Broyden mixing: rms(total) = 0.40308E-02 rms(broyden)= 0.40265E-02 rms(prec ) = 0.45226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 8.3854 5.1542 3.2271 3.2271 2.9354 2.4990 1.6514 1.6514 1.9955 1.2399 1.2399 1.3223 1.3223 1.0659 1.0659 0.9743 0.9743 0.9836 0.6983 0.6983 0.8729 0.8729 0.6636 0.6636 0.4137 0.4137 0.6177 0.6177 0.6121 0.6121 0.6397 0.6397 0.5175 0.5020 0.5020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22487.31213096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39920395 PAW double counting = 18939.91548917 -18795.47322504 entropy T*S EENTRO = 0.04563600 eigenvalues EBANDS = -2146.76622154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59405183 eV energy without entropy = -383.63968783 energy(sigma->0) = -383.60926383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) : 0.3898477E-03 (-0.9223588E-04) number of electron 184.0000031 magnetization augmentation part 6.1599007 magnetization Broyden mixing: rms(total) = 0.70900E-02 rms(broyden)= 0.70670E-02 rms(prec ) = 0.79163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 8.3646 5.1234 3.2140 3.2140 2.9433 2.4962 1.6512 1.6512 1.9802 1.3590 1.3590 1.2368 1.2368 1.0624 1.0624 0.9630 0.9630 0.1638 0.9916 0.6988 0.6988 0.8755 0.8755 0.6705 0.6705 0.4137 0.4137 0.6153 0.6153 0.6137 0.6137 0.6498 0.6498 0.5175 0.5025 0.5025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22488.07168516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40154677 PAW double counting = 18940.09046055 -18795.64889651 entropy T*S EENTRO = 0.05006608 eigenvalues EBANDS = -2146.01235029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59366198 eV energy without entropy = -383.64372806 energy(sigma->0) = -383.61035067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1551519E-03 (-0.6183822E-04) number of electron 184.0000031 magnetization augmentation part 6.1596253 magnetization Broyden mixing: rms(total) = 0.55590E-02 rms(broyden)= 0.55578E-02 rms(prec ) = 0.62408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 8.3829 5.1134 3.2199 3.2199 2.9452 2.5040 1.6497 1.6497 1.9983 1.2346 1.2346 1.2883 1.2883 0.2479 1.0839 1.0839 0.9870 0.9870 0.6982 0.6982 0.9727 0.8577 0.8577 0.6672 0.6672 0.4137 0.4137 0.6232 0.6232 0.6111 0.6111 0.6480 0.6480 0.5184 0.5001 0.5001 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22487.93100257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40099327 PAW double counting = 18939.94288298 -18795.50115054 entropy T*S EENTRO = 0.04919174 eigenvalues EBANDS = -2146.15192859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59381713 eV energy without entropy = -383.64300887 energy(sigma->0) = -383.61021438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1358806E-04 (-0.2530132E-05) number of electron 184.0000031 magnetization augmentation part 6.1596931 magnetization Broyden mixing: rms(total) = 0.54015E-02 rms(broyden)= 0.54014E-02 rms(prec ) = 0.60843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 8.3806 5.1128 3.2192 3.2192 2.9415 2.5087 1.6494 1.6494 2.0027 1.2370 1.2370 1.2895 1.2895 1.0830 1.0830 0.9884 0.9884 0.2246 0.9727 0.6981 0.6981 0.8571 0.8571 0.0669 0.6657 0.6657 0.4137 0.4137 0.6240 0.6240 0.6111 0.6111 0.6476 0.6476 0.4999 0.4999 0.5185 0.2213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22487.91522093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40084483 PAW double counting = 18939.82912200 -18795.38730584 entropy T*S EENTRO = 0.04906826 eigenvalues EBANDS = -2146.16753563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59383072 eV energy without entropy = -383.64289898 energy(sigma->0) = -383.61018681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.6915277E-05 (-0.1143022E-06) number of electron 184.0000031 magnetization augmentation part 6.1596931 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.35549099 -Hartree energ DENC = -22487.90769725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40081896 PAW double counting = 18939.82580889 -18795.38398959 entropy T*S EENTRO = 0.04902656 eigenvalues EBANDS = -2146.17500179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59383764 eV energy without entropy = -383.64286419 energy(sigma->0) = -383.61017982 -------------------------------------------------------------------------------------------------------- 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 -57.1441 2 -57.1940 3 -57.2245 4 -58.0008 5 -57.9061 6 -58.3306 7 -92.8349 8 -92.8767 9 -93.1291 10 -92.9563 11 -92.9289 12 -93.6261 13 -93.9170 14 -93.4219 15 -93.0308 16 -93.1557 17 -79.1162 18 -79.6711 19 -79.8359 20 -79.4709 21 -80.1125 22 -80.1712 23 -80.8956 24 -80.5873 25 -72.1264 26 -72.3265 27 -72.4843 28 -72.1835 29 -72.6699 30 -72.3661 31 -41.2702 32 -41.1875 33 -43.2208 34 -41.0217 35 -40.9875 36 -41.0431 37 -41.0599 38 -41.0670 39 -41.0761 40 -44.1749 41 -43.7491 42 -39.8921 43 -39.8067 44 -39.9729 45 -39.9604 46 -39.8860 47 -39.9483 48 -43.0200 49 -43.0495 50 -43.1525 51 -43.1760 52 -42.1160 53 -42.0421 54 -44.0651 55 -41.7037 56 -41.6474 57 -41.7448 58 -42.1434 59 -42.1151 60 -42.0950 61 -45.1899 62 -45.0074 63 -40.1674 64 -40.1429 65 -40.1034 66 -40.0695 67 -40.0931 68 -40.0880 69 -43.4078 70 -43.3593 71 -43.1054 72 -43.1224 E-fermi : -5.3341 XC(G=0): -1.0427 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4169 2.00000 2 -24.8760 2.00000 3 -24.6455 2.00000 4 -24.3424 2.00000 5 -24.0899 2.00000 6 -23.9250 2.00000 7 -23.7489 2.00000 8 -23.3728 2.00000 9 -20.8315 2.00000 10 -20.6485 2.00000 11 -20.5327 2.00000 12 -20.4688 2.00000 13 -19.8201 2.00000 14 -19.6777 2.00000 15 -17.6290 2.00000 16 -17.1489 2.00000 17 -16.7505 2.00000 18 -16.7196 2.00000 19 -16.2326 2.00000 20 -15.9230 2.00000 21 -14.1933 2.00000 22 -13.7881 2.00000 23 -13.4834 2.00000 24 -13.0360 2.00000 25 -12.9679 2.00000 26 -12.8930 2.00000 27 -12.7096 2.00000 28 -12.6184 2.00000 29 -12.2070 2.00000 30 -12.1304 2.00000 31 -11.8049 2.00000 32 -11.6625 2.00000 33 -11.5863 2.00000 34 -11.5319 2.00000 35 -11.4466 2.00000 36 -11.4303 2.00000 37 -10.9376 2.00000 38 -10.5863 2.00000 39 -10.4598 2.00000 40 -10.4070 2.00000 41 -10.2041 2.00000 42 -10.0896 2.00000 43 -9.8738 2.00000 44 -9.7926 2.00000 45 -9.7530 2.00000 46 -9.7276 2.00000 47 -9.6533 2.00000 48 -9.5594 2.00000 49 -9.5059 2.00000 50 -9.4831 2.00000 51 -9.3104 2.00000 52 -9.2126 2.00000 53 -9.1667 2.00000 54 -9.0832 2.00000 55 -8.9704 2.00000 56 -8.8949 2.00000 57 -8.8396 2.00000 58 -8.7910 2.00000 59 -8.6642 2.00000 60 -8.5348 2.00000 61 -8.5244 2.00000 62 -8.5040 2.00000 63 -8.4180 2.00000 64 -8.3065 2.00000 65 -8.2484 2.00000 66 -8.1893 2.00000 67 -8.0293 2.00000 68 -7.8425 2.00000 69 -7.8308 2.00000 70 -7.6939 2.00000 71 -7.5958 2.00000 72 -7.5098 2.00000 73 -7.4480 2.00000 74 -7.4117 2.00000 75 -7.2859 2.00000 76 -7.2461 2.00000 77 -7.2354 2.00000 78 -7.2021 2.00000 79 -7.0464 2.00000 80 -6.8858 2.00000 81 -6.7394 2.00000 82 -6.5534 2.00000 83 -6.4636 2.00000 84 -6.4230 2.00000 85 -6.2700 2.00000 86 -6.2241 2.00000 87 -6.1789 2.00000 88 -5.7940 2.00541 89 -5.6732 2.03747 90 -5.5351 2.05126 91 -5.5176 2.02864 92 -5.4628 1.87722 93 -1.0866 -0.00000 94 -0.6256 -0.00000 95 -0.4382 -0.00000 96 -0.3684 -0.00000 97 -0.3241 -0.00000 98 -0.2098 -0.00000 99 -0.1164 -0.00000 100 0.1035 0.00000 101 0.1293 0.00000 102 0.1409 0.00000 103 0.1825 0.00000 104 0.2881 0.00000 105 0.3179 0.00000 106 0.3684 0.00000 107 0.4252 0.00000 108 0.4427 0.00000 109 0.4953 0.00000 110 0.5253 0.00000 111 0.5533 0.00000 112 0.5964 0.00000 113 0.6297 0.00000 114 0.6347 0.00000 115 0.7062 0.00000 116 0.7217 0.00000 117 0.7413 0.00000 118 0.7735 0.00000 119 0.8129 0.00000 120 0.8608 0.00000 121 0.8898 0.00000 122 0.9191 0.00000 123 0.9474 0.00000 124 0.9568 0.00000 125 0.9854 0.00000 126 1.0268 0.00000 127 1.0454 0.00000 128 1.0665 0.00000 129 1.0854 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.153 13.501 0.001 -0.003 -0.002 -0.002 0.009 0.005 13.501 17.951 0.001 -0.004 -0.002 -0.003 0.012 0.007 0.001 0.001 -4.293 -0.002 0.001 8.401 0.004 -0.002 -0.003 -0.004 -0.002 -4.289 -0.002 0.004 8.392 0.004 -0.002 -0.002 0.001 -0.002 -4.287 -0.002 0.004 8.389 -0.002 -0.003 8.401 0.004 -0.002 -18.573 -0.008 0.004 0.009 0.012 0.004 8.392 0.004 -0.008 -18.556 -0.007 0.005 0.007 -0.002 0.004 8.389 0.004 -0.007 -18.551 total augmentation occupancy for first ion, spin component: 1 7.277 -3.086 0.057 -0.173 -0.107 0.008 -0.027 -0.017 -3.086 1.335 -0.041 0.140 0.083 -0.004 0.015 0.009 0.057 -0.041 1.592 -0.003 0.002 0.139 0.005 -0.003 -0.173 0.140 -0.003 1.599 -0.009 0.005 0.129 0.003 -0.107 0.083 0.002 -0.009 1.604 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.000 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4702.24002 5590.58708 5850.51594 1738.91741 966.05366 -2186.62580 Hartree 6446.13221 7665.94702 8377.50493 1474.00607 794.51651 -2005.51349 E(xc) -723.14244 -723.92486 -725.15316 0.71074 0.40316 -0.19239 Local -13082.42837-15233.66878-16264.18345 -3187.29576 -1733.16499 4196.84973 n-local -65.52510 -62.89047 -66.55657 0.63493 0.49682 0.50669 augment 8.20708 9.76439 13.54109 -1.35670 -1.10294 -0.15147 Kinetic 2691.97053 2730.46712 2789.83947 -24.55993 -27.11881 -4.83044 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.7833210 -10.9557587 -11.7290031 1.0567512 0.0834151 0.0428272 in kB -1.7416239 -1.9503409 -2.0879937 0.1881225 0.0148495 0.0076241 external PRESSURE = -1.9266528 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 ----------------------------------------------------------------------------------------------- 0.117E+03 -.310E+02 0.113E+03 -.115E+03 0.303E+02 -.110E+03 -.163E+01 0.636E+00 -.303E+01 0.361E-02 0.206E-02 -.629E-01 -.535E-01 0.155E+03 -.760E+02 -.108E+01 -.152E+03 0.750E+02 0.110E+01 -.299E+01 0.912E+00 -.654E-02 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-.290E+01 -.576E+01 -.327E+01 0.640E-03 -.387E-03 0.305E-03 -.475E+02 0.584E+01 0.874E+02 0.481E+02 -.548E+01 -.945E+02 -.689E+00 -.365E+00 0.716E+01 -.285E-03 -.934E-03 -.106E-02 0.597E+02 -.445E+01 0.614E+02 -.646E+02 0.774E+01 -.658E+02 0.483E+01 -.325E+01 0.430E+01 0.858E-02 -.598E-02 0.616E-02 -.313E+02 0.784E+02 0.507E+02 0.350E+02 -.835E+02 -.543E+02 -.365E+01 0.512E+01 0.354E+01 -.462E-02 0.764E-02 0.560E-02 ----------------------------------------------------------------------------------------------- -.103E+03 -.591E+02 0.615E+01 -.142E-12 -.384E-12 -.320E-12 0.103E+03 0.595E+02 -.599E+01 -.172E+00 -.381E+00 -.180E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.97385 11.31864 6.18752 -0.097461 -0.021890 0.047821 10.84012 9.08138 8.36813 -0.033035 0.031143 -0.012300 13.74037 9.91228 5.90233 -0.067702 -0.034275 -0.005126 18.75971 12.53676 5.25654 0.055672 -0.003381 0.001244 17.79220 10.64577 7.54350 0.010735 0.008247 -0.004730 19.12837 14.64501 7.56344 0.003451 0.001804 0.005360 10.27290 10.78674 7.84643 0.096760 -0.000521 0.011007 12.82057 11.53010 6.12066 -0.005477 -0.053107 0.000368 7.11129 10.84022 8.36076 0.072922 0.085917 -0.043955 5.84698 9.11363 10.48463 0.033514 -0.027781 0.033972 6.53747 7.92560 7.74745 0.022439 -0.037823 0.001558 17.47849 11.28579 5.81898 -0.009702 0.027887 -0.004761 18.58522 14.30450 5.80590 0.018106 0.000013 -0.001838 17.29017 8.78733 3.71705 -0.005965 -0.040889 0.013922 16.35750 6.10101 4.71817 -0.051094 -0.054595 -0.100027 19.30368 6.71900 4.74248 -0.042894 -0.006065 0.014265 10.66724 11.92025 8.98854 0.015638 -0.004195 -0.014352 8.62375 10.75229 7.74165 -0.108797 0.004003 0.010463 13.20468 12.23767 7.60277 -0.015528 -0.017183 0.010293 13.19486 12.57356 4.87768 -0.044902 -0.031483 0.018602 15.98926 12.03657 5.73894 0.022485 0.021348 0.011449 17.48368 9.99702 4.81101 -0.005024 0.047919 0.016099 16.93842 14.60179 5.63319 0.027146 0.013403 0.008306 19.41649 15.29125 4.75786 -0.011275 0.009309 -0.011080 6.52144 9.27923 8.87345 -0.011265 -0.025796 0.000668 6.35487 8.35078 6.09172 0.017744 0.006007 -0.010253 4.33374 9.89301 10.78871 0.005806 0.011893 -0.004134 17.66657 7.22539 4.36294 0.013137 0.050092 0.009568 20.53501 7.64232 3.97603 0.032435 0.032098 -0.069041 15.64094 5.23842 3.41004 0.029217 0.053938 0.155349 10.67251 10.60386 5.40322 0.012073 -0.001955 -0.002895 10.50480 12.28474 5.93208 0.004421 0.009862 -0.003965 11.56342 12.28828 8.84255 -0.025658 -0.012904 0.000012 10.57944 8.30962 7.62804 0.003173 -0.007495 0.004584 10.36855 8.80478 9.32366 0.001326 -0.006507 -0.002944 11.93016 9.05685 8.51722 -0.006657 -0.004021 0.003177 14.81704 10.10946 5.85557 -0.056709 -0.067430 0.014413 13.45869 9.43198 4.95211 -0.056401 -0.041580 0.051959 13.55781 9.20473 6.72464 -0.073708 -0.008716 -0.046103 14.13095 12.51426 7.69896 0.015865 -0.050003 0.004036 14.15144 12.58549 4.69239 -0.012466 -0.097635 -0.069486 7.05947 11.72519 9.56483 -0.001464 -0.005296 -0.003980 6.24428 11.40410 7.28632 -0.002926 -0.008456 0.007599 5.64624 7.65190 10.69972 0.004102 0.005728 -0.005229 6.79305 9.69708 11.47604 0.003623 0.002316 -0.010301 7.83597 7.19404 7.83483 -0.005763 0.006283 0.002579 5.40990 7.03270 8.14672 -0.006190 0.008672 -0.001167 7.16518 8.64283 5.55067 -0.003251 -0.002258 0.001069 5.51495 8.81740 5.75900 -0.015382 0.013541 -0.007318 4.31091 10.88549 11.01283 0.002158 0.005082 0.001922 3.49335 9.61863 10.28485 -0.014718 -0.007833 -0.006902 19.75965 12.16926 5.53827 0.071348 0.019846 -0.017924 18.73084 12.55056 4.15223 0.014681 0.002172 -0.008564 16.06425 13.01491 5.67141 0.186857 0.177427 0.016219 18.75508 10.11426 7.58471 0.005604 -0.013136 0.029427 17.00710 9.93627 7.84625 -0.003837 0.011615 -0.013897 17.81852 11.45693 8.28682 -0.002383 0.002145 -0.001534 18.97065 15.70059 7.83588 -0.000292 -0.000109 0.001275 20.19618 14.41713 7.70394 -0.000387 -0.002798 0.001285 18.55902 14.03427 8.28005 -0.001687 -0.002711 0.001694 16.62397 15.51816 5.58893 -0.011926 0.014828 -0.003230 19.95356 16.00521 5.13326 0.004072 0.011673 -0.001206 15.86093 8.74854 3.28683 0.005164 0.004098 -0.000265 18.16817 9.10887 2.55645 0.002989 0.006626 -0.007082 16.95621 5.08451 5.63390 -0.000662 0.006347 0.008841 15.25220 6.86049 5.36585 0.005600 0.003236 0.002303 19.58147 6.84083 6.20528 0.003612 0.003840 0.003020 19.41711 5.29014 4.32076 0.008645 0.009039 0.001328 20.93288 8.45912 4.43044 -0.000304 -0.012019 -0.006824 20.62438 7.70171 2.96404 -0.008673 -0.000929 0.059571 14.97516 5.70140 2.79885 -0.052672 0.032376 -0.046372 16.16239 4.52883 2.90438 0.041718 -0.048993 -0.037844 ----------------------------------------------------------------------------------- total drift: 0.025533 0.020634 -0.021553 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5938376372 eV energy without entropy= -383.6428641942 energy(sigma->0) = -383.61017982 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.497 0.013 2.181 2 0.672 1.505 0.017 2.194 3 0.673 1.507 0.017 2.197 4 0.671 1.496 0.013 2.181 5 0.672 1.506 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.958 0.333 1.957 8 0.673 0.959 0.314 1.946 9 0.673 0.965 0.275 1.913 10 0.679 0.981 0.236 1.896 11 0.680 0.981 0.236 1.896 12 0.665 0.959 0.336 1.959 13 0.672 0.959 0.317 1.948 14 0.672 0.964 0.277 1.913 15 0.678 0.981 0.236 1.895 16 0.679 0.979 0.239 1.897 17 1.244 2.949 0.011 4.204 18 1.233 2.980 0.004 4.217 19 1.244 2.945 0.010 4.199 20 1.248 2.939 0.011 4.198 21 1.244 2.953 0.010 4.207 22 1.230 2.989 0.004 4.223 23 1.240 2.956 0.010 4.206 24 1.245 2.945 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.962 2.239 0.014 3.215 27 0.965 2.229 0.014 3.208 28 0.974 2.197 0.006 3.177 29 0.959 2.243 0.013 3.216 30 0.962 2.239 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.163 0.002 0.000 0.165 38 0.161 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.147 0.006 0.000 0.153 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.09 55.80 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508464. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 339.054 User time (sec): 332.620 System time (sec): 6.434 Elapsed time (sec): 339.187 Maximum memory used (kb): 2958464. Average memory used (kb): N/A Minor page faults: 307957 Major page faults: 0 Voluntary context switches: 4189