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 01:22:57 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.72 27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.169- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.314- 27 1.02 51 0.472 0.577 0.419- 27 1.02 52 0.646 0.640 0.568- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.570 0.568- 5 1.10 56 0.532 0.543 0.464- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.534 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.613 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 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) 0.210272730 0.527766700 0.318224500 0.262241280 0.397605700 0.269395730 0.132042340 0.456546820 0.219517180 0.649949780 0.638073640 0.494427250 0.553599130 0.580458940 0.496113200 0.599980480 0.775185800 0.494292130 0.264193000 0.490773440 0.276436510 0.163588820 0.536258650 0.237231090 0.355658360 0.540011060 0.352503240 0.444664840 0.475385490 0.353027390 0.370027150 0.422864010 0.476934760 0.610531300 0.574263020 0.446632570 0.647569740 0.724713340 0.449586310 0.640742860 0.421598090 0.442956300 0.575847450 0.320196000 0.372507230 0.570724240 0.366115080 0.567529520 0.276780830 0.523827610 0.178601090 0.304181180 0.511060780 0.347353620 0.188086170 0.562079500 0.142947730 0.128245030 0.597349800 0.264201780 0.608040280 0.582533610 0.336903830 0.630172940 0.499503210 0.470833450 0.643302170 0.713940570 0.339107700 0.695152910 0.766092830 0.465245440 0.390375700 0.477077550 0.394147710 0.340898020 0.460666450 0.562298670 0.466403430 0.555197200 0.358795020 0.595397830 0.369444700 0.461061130 0.605948320 0.384864600 0.654510270 0.610880190 0.257513240 0.335207760 0.198670630 0.499146070 0.376695080 0.218125300 0.578592200 0.342399460 0.251271450 0.543990150 0.147857080 0.257086250 0.374602900 0.335218470 0.293956790 0.378553470 0.242646200 0.235471840 0.380491150 0.224712130 0.105528900 0.462734830 0.169447450 0.116503340 0.438789710 0.281697650 0.154445920 0.416736530 0.195886770 0.169585700 0.585183200 0.099757090 0.099854720 0.585017820 0.290251100 0.372054750 0.559949470 0.262650600 0.354538450 0.598812850 0.413531140 0.468869620 0.423197570 0.405797310 0.446953820 0.458108120 0.256423530 0.338556810 0.373711840 0.436627650 0.409507330 0.388609490 0.516174670 0.309284070 0.477152280 0.551371110 0.356895610 0.491058860 0.606301540 0.489644260 0.570109080 0.313515480 0.472276740 0.577401480 0.418657800 0.645797090 0.639597410 0.567503470 0.684003190 0.619312110 0.481987470 0.620447490 0.624851850 0.315058530 0.553580340 0.570495560 0.568154270 0.531814910 0.543286410 0.464256720 0.538996270 0.630289860 0.484861690 0.599222520 0.825611670 0.464895630 0.602032470 0.780691500 0.567243670 0.567907620 0.751021830 0.479111470 0.651289400 0.751347570 0.301138540 0.695528780 0.801119300 0.509869610 0.652284620 0.416567800 0.346184070 0.679943060 0.401235300 0.497740560 0.534083310 0.288209340 0.405358390 0.567676600 0.363062250 0.292914770 0.533534040 0.415487950 0.573766660 0.553544110 0.296657330 0.579218250 0.612527060 0.433466810 0.669403530 0.632974300 0.355773920 0.667602390 0.635495010 0.268576360 0.290943450 0.620414880 0.219724320 0.376445570 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) 0.21027273 0.52776670 0.31822450 0.26224128 0.39760570 0.26939573 0.13204234 0.45654682 0.21951718 0.64994978 0.63807364 0.49442725 0.55359913 0.58045894 0.49611320 0.59998048 0.77518580 0.49429213 0.26419300 0.49077344 0.27643651 0.16358882 0.53625865 0.23723109 0.35565836 0.54001106 0.35250324 0.44466484 0.47538549 0.35302739 0.37002715 0.42286401 0.47693476 0.61053130 0.57426302 0.44663257 0.64756974 0.72471334 0.44958631 0.64074286 0.42159809 0.44295630 0.57584745 0.32019600 0.37250723 0.57072424 0.36611508 0.56752952 0.27678083 0.52382761 0.17860109 0.30418118 0.51106078 0.34735362 0.18808617 0.56207950 0.14294773 0.12824503 0.59734980 0.26420178 0.60804028 0.58253361 0.33690383 0.63017294 0.49950321 0.47083345 0.64330217 0.71394057 0.33910770 0.69515291 0.76609283 0.46524544 0.39037570 0.47707755 0.39414771 0.34089802 0.46066645 0.56229867 0.46640343 0.55519720 0.35879502 0.59539783 0.36944470 0.46106113 0.60594832 0.38486460 0.65451027 0.61088019 0.25751324 0.33520776 0.19867063 0.49914607 0.37669508 0.21812530 0.57859220 0.34239946 0.25127145 0.54399015 0.14785708 0.25708625 0.37460290 0.33521847 0.29395679 0.37855347 0.24264620 0.23547184 0.38049115 0.22471213 0.10552890 0.46273483 0.16944745 0.11650334 0.43878971 0.28169765 0.15444592 0.41673653 0.19588677 0.16958570 0.58518320 0.09975709 0.09985472 0.58501782 0.29025110 0.37205475 0.55994947 0.26265060 0.35453845 0.59881285 0.41353114 0.46886962 0.42319757 0.40579731 0.44695382 0.45810812 0.25642353 0.33855681 0.37371184 0.43662765 0.40950733 0.38860949 0.51617467 0.30928407 0.47715228 0.55137111 0.35689561 0.49105886 0.60630154 0.48964426 0.57010908 0.31351548 0.47227674 0.57740148 0.41865780 0.64579709 0.63959741 0.56750347 0.68400319 0.61931211 0.48198747 0.62044749 0.62485185 0.31505853 0.55358034 0.57049556 0.56815427 0.53181491 0.54328641 0.46425672 0.53899627 0.63028986 0.48486169 0.59922252 0.82561167 0.46489563 0.60203247 0.78069150 0.56724367 0.56790762 0.75102183 0.47911147 0.65128940 0.75134757 0.30113854 0.69552878 0.80111930 0.50986961 0.65228462 0.41656780 0.34618407 0.67994306 0.40123530 0.49774056 0.53408331 0.28820934 0.40535839 0.56767660 0.36306225 0.29291477 0.53353404 0.41548795 0.57376666 0.55354411 0.29665733 0.57921825 0.61252706 0.43346681 0.66940353 0.63297430 0.35577392 0.66760239 0.63549501 0.26857636 0.29094345 0.62041488 0.21972432 0.37644557 position of ions in cartesian coordinates (Angst): 6.30818190 10.55533400 4.77336750 7.86723840 7.95211400 4.04093595 3.96127020 9.13093640 3.29275770 19.49849340 12.76147280 7.41640875 16.60797390 11.60917880 7.44169800 17.99941440 15.50371600 7.41438195 7.92579000 9.81546880 4.14654765 4.90766460 10.72517300 3.55846635 10.66975080 10.80022120 5.28754860 13.33994520 9.50770980 5.29541085 11.10081450 8.45728020 7.15402140 18.31593900 11.48526040 6.69948855 19.42709220 14.49426680 6.74379465 19.22228580 8.43196180 6.64434450 17.27542350 6.40392000 5.58760845 17.12172720 7.32230160 8.51294280 8.30342490 10.47655220 2.67901635 9.12543540 10.22121560 5.21030430 5.64258510 11.24159000 2.14421595 3.84735090 11.94699600 3.96302670 18.24120840 11.65067220 5.05355745 18.90518820 9.99006420 7.06250175 19.29906510 14.27881140 5.08661550 20.85458730 15.32185660 6.97868160 11.71127100 9.54155100 5.91221565 10.22694060 9.21332900 8.43448005 13.99210290 11.10394400 5.38192530 17.86193490 7.38889400 6.91591695 18.17844960 7.69729200 9.81765405 18.32640570 5.15026480 5.02811640 5.96011890 9.98292140 5.65042620 6.54375900 11.57184400 5.13599190 7.53814350 10.87980300 2.21785620 7.71258750 7.49205800 5.02827705 8.81870370 7.57106940 3.63969300 7.06415520 7.60982300 3.37068195 3.16586700 9.25469660 2.54171175 3.49510020 8.77579420 4.22546475 4.63337760 8.33473060 2.93830155 5.08757100 11.70366400 1.49635635 2.99564160 11.70035640 4.35376650 11.16164250 11.19898940 3.93975900 10.63615350 11.97625700 6.20296710 14.06608860 8.46395140 6.08695965 13.40861460 9.16216240 3.84635295 10.15670430 7.47423680 6.54941475 12.28521990 7.77218980 7.74262005 9.27852210 9.54304560 8.27056665 10.70686830 9.82117720 9.09452310 14.68932780 11.40218160 4.70273220 14.16830220 11.54802960 6.27986700 19.37391270 12.79194820 8.51255205 20.52009570 12.38624220 7.22981205 18.61342470 12.49703700 4.72587795 16.60741020 11.40991120 8.52231405 15.95444730 10.86572820 6.96385080 16.16988810 12.60579720 7.27292535 17.97667560 16.51223340 6.97343445 18.06097410 15.61383000 8.50865505 17.03722860 15.02043660 7.18667205 19.53868200 15.02695140 4.51707810 20.86586340 16.02238600 7.64804415 19.56853860 8.33135600 5.19276105 20.39829180 8.02470600 7.46610840 16.02249930 5.76418680 6.08037585 17.03029800 7.26124500 4.39372155 16.00602120 8.30975900 8.60649990 16.60632330 5.93314660 8.68827375 18.37581180 8.66933620 10.04105295 18.98922900 7.11547840 10.01403585 19.06485030 5.37152720 4.36415175 18.61244640 4.39448640 5.64668355 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2385 Maximum index for augmentation-charges 1430 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449695E+04 (-0.4420174E+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 = 14405.47599563 -Hartree energ DENC = -19923.11211114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95781612 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00999661 eigenvalues EBANDS = -1102.48684111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.69480830 eV energy without entropy = 1449.68481169 energy(sigma->0) = 1449.69147609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224282E+04 (-0.1149641E+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 = 14405.47599563 -Hartree energ DENC = -19923.11211114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95781612 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05525108 eigenvalues EBANDS = -2326.81442626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.41247762 eV energy without entropy = 225.35722654 energy(sigma->0) = 225.39406059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5877739E+03 (-0.5844494E+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 = 14405.47599563 -Hartree energ DENC = -19923.11211114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95781612 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02187908 eigenvalues EBANDS = -2914.55490551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.36137363 eV energy without entropy = -362.38325271 energy(sigma->0) = -362.36866665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7095481E+02 (-0.7069389E+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 = 14405.47599563 -Hartree energ DENC = -19923.11211114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95781612 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03927668 eigenvalues EBANDS = -2985.52710989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.31618041 eV energy without entropy = -433.35545710 energy(sigma->0) = -433.32927264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587887E+01 (-0.1585446E+01) number of electron 184.0000094 magnetization augmentation part 8.2852241 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01 rms(prec ) = 0.44209E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -19923.11211114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95781612 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03953714 eigenvalues EBANDS = -2987.11525699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90406705 eV energy without entropy = -434.94360419 energy(sigma->0) = -434.91724610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4588454E+02 (-0.1476319E+02) number of electron 184.0000078 magnetization augmentation part 6.3926068 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20351.54380416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23907597 PAW double counting = 10124.50577061 -9979.01431423 entropy T*S EENTRO = 0.04952181 eigenvalues EBANDS = -2532.97347502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01952379 eV energy without entropy = -389.06904560 energy(sigma->0) = -389.03603106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3451231E+01 (-0.1348120E+01) number of electron 184.0000076 magnetization augmentation part 6.1005287 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 1.2871 1.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20494.55037651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43746664 PAW double counting = 15023.85960804 -14879.09099275 entropy T*S EENTRO = 0.02889468 eigenvalues EBANDS = -2393.97059447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56829315 eV energy without entropy = -385.59718783 energy(sigma->0) = -385.57792471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1463385E+01 (-0.2147709E+00) number of electron 184.0000076 magnetization augmentation part 6.1960527 magnetization Broyden mixing: rms(total) = 0.43385E+00 rms(broyden)= 0.43377E+00 rms(prec ) = 0.45313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 2.2737 1.0744 1.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20567.89059174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.40700757 PAW double counting = 17239.01622128 -17094.45873846 entropy T*S EENTRO = 0.03969011 eigenvalues EBANDS = -2322.93619858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10490860 eV energy without entropy = -384.14459870 energy(sigma->0) = -384.11813863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5399405E+00 (-0.1581607E+00) number of electron 184.0000076 magnetization augmentation part 6.1686878 magnetization Broyden mixing: rms(total) = 0.13512E+00 rms(broyden)= 0.13497E+00 rms(prec ) = 0.15387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 2.2843 1.1106 0.9317 0.9317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20650.76959412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.59402605 PAW double counting = 18931.40330450 -18787.15318725 entropy T*S EENTRO = 0.02460641 eigenvalues EBANDS = -2243.38182494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56496813 eV energy without entropy = -383.58957453 energy(sigma->0) = -383.57317026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6757272E-01 (-0.3134979E-01) number of electron 184.0000077 magnetization augmentation part 6.1608452 magnetization Broyden mixing: rms(total) = 0.10776E+00 rms(broyden)= 0.10755E+00 rms(prec ) = 0.12481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 2.3138 1.0697 1.0532 0.7602 0.7602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20667.42733614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01116647 PAW double counting = 18985.73304562 -18841.45211995 entropy T*S EENTRO = 0.03725078 eigenvalues EBANDS = -2227.11710341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49739540 eV energy without entropy = -383.53464618 energy(sigma->0) = -383.50981233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2261550E-01 (-0.3051259E-01) number of electron 184.0000075 magnetization augmentation part 6.1562704 magnetization Broyden mixing: rms(total) = 0.10201E+00 rms(broyden)= 0.10179E+00 rms(prec ) = 0.11975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 2.2640 1.0982 1.0982 1.2954 0.9253 0.3673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20676.29574675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22136942 PAW double counting = 19017.63072024 -18873.32901824 entropy T*S EENTRO = 0.04279690 eigenvalues EBANDS = -2218.46260271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47477991 eV energy without entropy = -383.51757680 energy(sigma->0) = -383.48904554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1780998E-01 (-0.2972955E-01) number of electron 184.0000076 magnetization augmentation part 6.1597045 magnetization Broyden mixing: rms(total) = 0.93899E-01 rms(broyden)= 0.93627E-01 rms(prec ) = 0.10713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1177 2.1347 1.7779 1.0608 1.0608 0.7305 0.7305 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20690.94082181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44311176 PAW double counting = 19005.63455062 -18861.27739938 entropy T*S EENTRO = 0.04182558 eigenvalues EBANDS = -2204.07593791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45696992 eV energy without entropy = -383.49879550 energy(sigma->0) = -383.47091178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2368439E-01 (-0.1225312E-01) number of electron 184.0000077 magnetization augmentation part 6.1554682 magnetization Broyden mixing: rms(total) = 0.63149E-01 rms(broyden)= 0.62913E-01 rms(prec ) = 0.75954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0947 2.1138 2.1138 1.0845 1.0845 0.7197 0.7197 0.4610 0.4610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20700.33441033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61347090 PAW double counting = 18995.16380140 -18850.78510698 entropy T*S EENTRO = 0.04600458 eigenvalues EBANDS = -2194.85474633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43328553 eV energy without entropy = -383.47929011 energy(sigma->0) = -383.44862039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1075679E-01 (-0.4459037E-02) number of electron 184.0000076 magnetization augmentation part 6.1537077 magnetization Broyden mixing: rms(total) = 0.42392E-01 rms(broyden)= 0.42303E-01 rms(prec ) = 0.52986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1889 2.5423 2.5423 1.0910 1.0910 0.8975 0.8975 0.8029 0.4177 0.4177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20712.14212978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80488431 PAW double counting = 18986.83848594 -18842.43320550 entropy T*S EENTRO = 0.04490311 eigenvalues EBANDS = -2183.25316806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42252875 eV energy without entropy = -383.46743186 energy(sigma->0) = -383.43749645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3401201E-02 (-0.2412000E-02) number of electron 184.0000076 magnetization augmentation part 6.1507316 magnetization Broyden mixing: rms(total) = 0.34371E-01 rms(broyden)= 0.34187E-01 rms(prec ) = 0.41483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 2.6738 2.6738 1.1216 1.1216 0.9933 0.8316 0.8316 0.5099 0.5099 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20729.97198683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06453997 PAW double counting = 18965.24782835 -18820.80817213 entropy T*S EENTRO = 0.04638955 eigenvalues EBANDS = -2165.71542768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41912755 eV energy without entropy = -383.46551710 energy(sigma->0) = -383.43459073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1942928E-02 (-0.8723546E-03) number of electron 184.0000076 magnetization augmentation part 6.1504341 magnetization Broyden mixing: rms(total) = 0.18951E-01 rms(broyden)= 0.18883E-01 rms(prec ) = 0.25264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1799 3.1894 2.5741 1.0887 1.0887 0.8829 0.8829 0.9400 0.7564 0.7564 0.4096 0.4096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20736.03389874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13587098 PAW double counting = 18957.27798203 -18812.83146928 entropy T*S EENTRO = 0.04771442 eigenvalues EBANDS = -2159.73497110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42107047 eV energy without entropy = -383.46878489 energy(sigma->0) = -383.43697528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5766412E-02 (-0.3448034E-03) number of electron 184.0000076 magnetization augmentation part 6.1495211 magnetization Broyden mixing: rms(total) = 0.14631E-01 rms(broyden)= 0.14615E-01 rms(prec ) = 0.19500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 3.3856 2.5419 1.2262 1.2262 1.0459 0.8919 0.8919 0.8123 0.8123 0.6102 0.4435 0.4054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20743.72710795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20507664 PAW double counting = 18939.70976718 -18795.25385298 entropy T*S EENTRO = 0.05007098 eigenvalues EBANDS = -2152.12849200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42683689 eV energy without entropy = -383.47690787 energy(sigma->0) = -383.44352721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7503990E-02 (-0.3270396E-03) number of electron 184.0000076 magnetization augmentation part 6.1487534 magnetization Broyden mixing: rms(total) = 0.11227E-01 rms(broyden)= 0.11204E-01 rms(prec ) = 0.14874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2340 3.6213 2.5428 1.4977 1.4977 0.9938 0.9938 0.9713 0.9713 0.7647 0.7647 0.5779 0.4332 0.4117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20748.93245875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24128091 PAW double counting = 18934.10253721 -18789.64675730 entropy T*S EENTRO = 0.05083326 eigenvalues EBANDS = -2146.96747744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43434088 eV energy without entropy = -383.48517414 energy(sigma->0) = -383.45128530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9120435E-02 (-0.4021906E-03) number of electron 184.0000076 magnetization augmentation part 6.1488909 magnetization Broyden mixing: rms(total) = 0.16869E-01 rms(broyden)= 0.16835E-01 rms(prec ) = 0.18814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 3.7340 2.4868 1.2907 1.2907 0.8491 0.8491 1.1255 0.9678 0.9678 0.8298 0.8298 0.5808 0.4370 0.4092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20753.76137964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26274150 PAW double counting = 18930.65128356 -18786.19421072 entropy T*S EENTRO = 0.04942848 eigenvalues EBANDS = -2142.16902572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44346131 eV energy without entropy = -383.49288980 energy(sigma->0) = -383.45993747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.8438456E-03 (-0.2888657E-03) number of electron 184.0000076 magnetization augmentation part 6.1492787 magnetization Broyden mixing: rms(total) = 0.75327E-02 rms(broyden)= 0.74949E-02 rms(prec ) = 0.99280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2110 4.1529 2.5067 1.9203 0.9913 0.9913 1.1671 1.0855 1.0855 0.7701 0.7701 0.7383 0.7383 0.4274 0.4274 0.3932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20753.95690381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26872915 PAW double counting = 18930.90603622 -18786.44797536 entropy T*S EENTRO = 0.05055350 eigenvalues EBANDS = -2141.98075840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44261747 eV energy without entropy = -383.49317096 energy(sigma->0) = -383.45946863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7025973E-02 (-0.9293911E-04) number of electron 184.0000076 magnetization augmentation part 6.1488034 magnetization Broyden mixing: rms(total) = 0.76665E-02 rms(broyden)= 0.76608E-02 rms(prec ) = 0.90516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2976 5.1886 2.6065 2.3030 1.1347 1.1347 1.1519 1.0398 1.0398 0.8790 0.8790 0.6901 0.6901 0.6668 0.4060 0.4501 0.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20757.62883843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28366003 PAW double counting = 18930.12808578 -18785.66970073 entropy T*S EENTRO = 0.05023116 eigenvalues EBANDS = -2138.33078248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44964344 eV energy without entropy = -383.49987460 energy(sigma->0) = -383.46638716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5778120E-02 (-0.5323841E-04) number of electron 184.0000076 magnetization augmentation part 6.1486571 magnetization Broyden mixing: rms(total) = 0.56628E-02 rms(broyden)= 0.56558E-02 rms(prec ) = 0.64998E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 5.9274 2.6335 2.1644 2.1644 0.9421 0.9421 1.1188 1.1188 1.0273 1.0273 0.7219 0.7219 0.7534 0.7534 0.4972 0.4526 0.4057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20760.26332218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29146232 PAW double counting = 18929.73601274 -18785.27643046 entropy T*S EENTRO = 0.04997740 eigenvalues EBANDS = -2135.71082261 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45542156 eV energy without entropy = -383.50539896 energy(sigma->0) = -383.47208069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6870169E-02 (-0.8868113E-04) number of electron 184.0000076 magnetization augmentation part 6.1486344 magnetization Broyden mixing: rms(total) = 0.35354E-02 rms(broyden)= 0.35252E-02 rms(prec ) = 0.41177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 6.5380 3.0421 2.4404 1.5359 1.2431 1.2431 1.0770 1.0770 0.9189 0.9189 0.8108 0.8108 0.6795 0.6795 0.6727 0.4951 0.4059 0.4516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20761.60892179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28614827 PAW double counting = 18933.59926535 -18789.13907952 entropy T*S EENTRO = 0.05026172 eigenvalues EBANDS = -2134.36766699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46229173 eV energy without entropy = -383.51255345 energy(sigma->0) = -383.47904564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1718042E-02 (-0.3577823E-04) number of electron 184.0000076 magnetization augmentation part 6.1485588 magnetization Broyden mixing: rms(total) = 0.42161E-02 rms(broyden)= 0.42057E-02 rms(prec ) = 0.47074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 6.8195 3.0890 2.4442 1.3736 1.3736 1.1775 1.1775 1.2533 0.8533 0.8533 0.7314 0.7314 0.8281 0.8281 0.4062 0.4474 0.6241 0.6241 0.5417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20762.06822414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28416843 PAW double counting = 18934.51300189 -18790.05273897 entropy T*S EENTRO = 0.04985932 eigenvalues EBANDS = -2133.90777753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46400977 eV energy without entropy = -383.51386909 energy(sigma->0) = -383.48062955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1177926E-02 (-0.5491966E-05) number of electron 184.0000076 magnetization augmentation part 6.1485680 magnetization Broyden mixing: rms(total) = 0.37170E-02 rms(broyden)= 0.37165E-02 rms(prec ) = 0.41656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 7.2292 3.4042 2.3981 1.7638 1.7638 1.1474 1.1474 1.2064 0.9109 0.9109 0.8340 0.8340 0.8968 0.6673 0.6673 0.7261 0.7261 0.4060 0.4494 0.5074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20762.24258626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28304329 PAW double counting = 18934.78578582 -18790.32512409 entropy T*S EENTRO = 0.04990687 eigenvalues EBANDS = -2133.73391456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46518770 eV energy without entropy = -383.51509457 energy(sigma->0) = -383.48182332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1857183E-02 (-0.1861394E-04) number of electron 184.0000076 magnetization augmentation part 6.1485738 magnetization Broyden mixing: rms(total) = 0.14258E-02 rms(broyden)= 0.14066E-02 rms(prec ) = 0.15980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4217 7.4828 3.5501 2.3352 1.6055 1.6055 1.6355 1.1685 1.1685 0.8893 0.8893 0.8748 0.8748 0.6800 0.6800 0.7896 0.7896 0.7359 0.7359 0.4060 0.4491 0.5104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20762.46116982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27996118 PAW double counting = 18935.69750538 -18791.23653314 entropy T*S EENTRO = 0.05023699 eigenvalues EBANDS = -2133.51474669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46704488 eV energy without entropy = -383.51728187 energy(sigma->0) = -383.48379054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5335349E-03 (-0.2444962E-05) number of electron 184.0000076 magnetization augmentation part 6.1485454 magnetization Broyden mixing: rms(total) = 0.10611E-02 rms(broyden)= 0.10601E-02 rms(prec ) = 0.12132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 7.7282 4.2488 2.4672 2.4672 1.8164 1.1282 1.1282 1.1343 1.1343 0.9027 0.9027 0.9728 0.8702 0.8702 0.6779 0.6779 0.7657 0.7657 0.6708 0.4060 0.4492 0.5095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20762.50210701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27848113 PAW double counting = 18935.54310525 -18791.08208572 entropy T*S EENTRO = 0.05021789 eigenvalues EBANDS = -2133.47289119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46757841 eV energy without entropy = -383.51779630 energy(sigma->0) = -383.48431771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9623140E-03 (-0.5890457E-05) number of electron 184.0000076 magnetization augmentation part 6.1485299 magnetization Broyden mixing: rms(total) = 0.82414E-03 rms(broyden)= 0.82347E-03 rms(prec ) = 0.92561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4952 7.9289 4.7061 2.5273 2.5273 1.3698 1.3698 1.2764 1.2764 1.2670 0.9061 0.9061 0.8831 0.8831 0.6837 0.6837 0.8037 0.8037 0.7858 0.7189 0.7189 0.4060 0.4492 0.5086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20762.54673258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27602924 PAW double counting = 18935.66364767 -18791.20253364 entropy T*S EENTRO = 0.05024892 eigenvalues EBANDS = -2133.42690157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46854073 eV energy without entropy = -383.51878965 energy(sigma->0) = -383.48529037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1867695E-03 (-0.5093773E-06) number of electron 184.0000076 magnetization augmentation part 6.1485220 magnetization Broyden mixing: rms(total) = 0.75980E-03 rms(broyden)= 0.75947E-03 rms(prec ) = 0.85663E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 8.0671 4.6804 2.6052 2.6052 1.8715 1.8715 0.9268 0.9268 1.0537 1.0537 1.1263 1.1263 1.1117 0.8668 0.8668 0.6780 0.6780 0.7441 0.7441 0.7627 0.6721 0.4060 0.4492 0.5092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20762.57946568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27587237 PAW double counting = 18935.56938698 -18791.10841058 entropy T*S EENTRO = 0.05023564 eigenvalues EBANDS = -2133.39404746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46872750 eV energy without entropy = -383.51896314 energy(sigma->0) = -383.48547271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1759779E-03 (-0.6507585E-06) number of electron 184.0000076 magnetization augmentation part 6.1485274 magnetization Broyden mixing: rms(total) = 0.54813E-03 rms(broyden)= 0.54760E-03 rms(prec ) = 0.61365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5547 8.3220 5.1767 2.9772 2.6363 1.8506 1.8506 1.2732 1.2732 0.9227 0.9227 1.1077 1.1077 1.0630 0.8952 0.8952 0.8670 0.8670 0.6782 0.6782 0.7352 0.7352 0.6675 0.4060 0.4492 0.5091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20762.62049811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27590601 PAW double counting = 18934.94664607 -18790.48573980 entropy T*S EENTRO = 0.05021173 eigenvalues EBANDS = -2133.35313060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46890348 eV energy without entropy = -383.51911521 energy(sigma->0) = -383.48564072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1258621E-03 (-0.3970585E-06) number of electron 184.0000076 magnetization augmentation part 6.1485105 magnetization Broyden mixing: rms(total) = 0.31630E-03 rms(broyden)= 0.31384E-03 rms(prec ) = 0.35048E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 8.4335 5.3348 2.9620 2.5216 1.9019 1.9019 1.3477 1.3477 1.2080 1.2080 0.9210 0.9210 0.9076 0.9076 1.0114 0.9300 0.9300 0.6787 0.6787 0.8539 0.7661 0.7661 0.6859 0.4060 0.4492 0.5091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20762.65098738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27617374 PAW double counting = 18934.80726691 -18790.34642212 entropy T*S EENTRO = 0.05019253 eigenvalues EBANDS = -2133.32295425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46902934 eV energy without entropy = -383.51922187 energy(sigma->0) = -383.48576018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3561960E-04 (-0.1959864E-06) number of electron 184.0000076 magnetization augmentation part 6.1485155 magnetization Broyden mixing: rms(total) = 0.20206E-03 rms(broyden)= 0.20178E-03 rms(prec ) = 0.22639E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5763 8.5413 5.6913 3.2668 2.4173 2.0982 2.0982 1.3056 1.3056 1.2268 1.2268 0.9231 0.9231 1.1467 1.1467 0.8952 0.8952 0.6790 0.6790 0.8984 0.8277 0.8277 0.7505 0.7505 0.4060 0.4492 0.5091 0.6756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20762.65325157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27614211 PAW double counting = 18934.95472253 -18790.49384574 entropy T*S EENTRO = 0.05019075 eigenvalues EBANDS = -2133.32072426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46906496 eV energy without entropy = -383.51925571 energy(sigma->0) = -383.48579521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3087892E-04 (-0.1141467E-06) number of electron 184.0000076 magnetization augmentation part 6.1485219 magnetization Broyden mixing: rms(total) = 0.14972E-03 rms(broyden)= 0.14905E-03 rms(prec ) = 0.16494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5855 8.6411 5.9591 3.3694 2.4320 2.1000 2.1000 1.4413 1.4413 1.2154 1.2154 0.9186 0.9186 1.1861 1.1861 0.9524 0.9524 0.8747 0.8747 0.6788 0.6788 0.8490 0.8490 0.7566 0.7566 0.4060 0.4492 0.5091 0.6829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20762.65863052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27611482 PAW double counting = 18934.98490982 -18790.52402582 entropy T*S EENTRO = 0.05018387 eigenvalues EBANDS = -2133.31534924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46909584 eV energy without entropy = -383.51927971 energy(sigma->0) = -383.48582379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1622269E-04 (-0.6421289E-07) number of electron 184.0000076 magnetization augmentation part 6.1485193 magnetization Broyden mixing: rms(total) = 0.13022E-03 rms(broyden)= 0.13018E-03 rms(prec ) = 0.14428E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6361 8.7844 6.3098 4.0026 2.6277 2.3348 1.9350 1.9350 1.4473 1.4473 0.9219 0.9219 1.2116 1.1177 1.1177 0.9092 0.9092 0.9851 0.9851 0.6789 0.6789 0.8722 0.8722 0.8805 0.7595 0.7595 0.4060 0.4492 0.5091 0.6776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20762.66034434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27608482 PAW double counting = 18934.99889723 -18790.53803924 entropy T*S EENTRO = 0.05018189 eigenvalues EBANDS = -2133.31359364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46911206 eV energy without entropy = -383.51929395 energy(sigma->0) = -383.48583935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1827212E-04 (-0.7544961E-07) number of electron 184.0000076 magnetization augmentation part 6.1485136 magnetization Broyden mixing: rms(total) = 0.92220E-04 rms(broyden)= 0.92036E-04 rms(prec ) = 0.10077E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6298 8.8102 6.5879 3.8893 2.7169 2.4317 2.0800 2.0800 1.4219 1.4219 0.9203 0.9203 1.1187 1.1187 1.1908 0.9596 0.9596 0.9056 0.9056 0.6789 0.6789 0.8894 0.8894 0.8741 0.8741 0.7633 0.7633 0.6797 0.4060 0.4492 0.5091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20762.66514336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27610414 PAW double counting = 18934.98396384 -18790.52311718 entropy T*S EENTRO = 0.05018834 eigenvalues EBANDS = -2133.30882734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46913033 eV energy without entropy = -383.51931868 energy(sigma->0) = -383.48585978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4487198E-05 (-0.2508842E-07) number of electron 184.0000076 magnetization augmentation part 6.1485136 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.47599563 -Hartree energ DENC = -20762.66482655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27607185 PAW double counting = 18935.03730812 -18790.57645900 entropy T*S EENTRO = 0.05019275 eigenvalues EBANDS = -2133.30912321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46913482 eV energy without entropy = -383.51932757 energy(sigma->0) = -383.48586573 -------------------------------------------------------------------------------------------------------- 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 -57.5832 2 -57.4198 3 -57.9648 4 -57.6546 5 -57.5654 6 -58.0282 7 -93.0642 8 -93.5203 9 -93.0477 10 -92.7802 11 -92.7661 12 -93.1864 13 -93.5824 14 -93.1339 15 -92.8187 16 -92.7841 17 -79.3656 18 -79.7086 19 -80.4310 20 -80.2452 21 -79.5261 22 -79.8171 23 -80.5076 24 -80.3029 25 -71.9729 26 -72.2131 27 -72.2418 28 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10.94545 10.20196 10.07799 -0.35783 1.46170 -0.05264 Kinetic 2746.34915 2742.29473 2722.38622 -7.33659 20.81941 3.62762 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4967770 -10.9244039 -10.9539364 0.3301624 0.0667820 0.3315992 in kB -1.8686331 -1.9447591 -1.9500165 0.0587754 0.0118885 0.0590312 external PRESSURE = -1.9211363 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 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0.317E+02 -.108E-03 -.158E-02 -.131E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30818 10.55533 4.77337 0.005507 -0.001048 -0.002548 7.86724 7.95211 4.04094 -0.000792 -0.008117 0.003856 3.96127 9.13094 3.29276 -0.000246 -0.002506 -0.001030 19.49849 12.76147 7.41641 0.022446 0.016138 0.001353 16.60797 11.60918 7.44170 0.028214 0.008495 0.024910 17.99941 15.50372 7.41438 -0.001295 -0.000740 -0.001293 7.92579 9.81547 4.14655 0.004520 -0.003154 -0.007107 4.90766 10.72517 3.55847 0.001021 -0.006916 0.004263 10.66975 10.80022 5.28755 -0.009565 -0.008742 -0.003527 13.33995 9.50771 5.29541 0.009136 -0.005832 -0.004516 11.10081 8.45728 7.15402 -0.002846 -0.004000 -0.000761 18.31594 11.48526 6.69949 0.021215 0.005460 0.002960 19.42709 14.49427 6.74379 -0.010654 0.001755 -0.010368 19.22229 8.43196 6.64434 0.012203 0.002208 0.003646 17.27542 6.40392 5.58761 0.003057 0.017618 0.000493 17.12173 7.32230 8.51294 0.011977 -0.004271 0.024390 8.30342 10.47655 2.67902 -0.002040 -0.011609 -0.010332 9.12544 10.22122 5.21030 -0.008314 0.003828 -0.001929 5.64259 11.24159 2.14422 -0.001805 0.001970 -0.001560 3.84735 11.94700 3.96303 -0.000201 0.002288 0.005061 18.24121 11.65067 5.05356 -0.015369 0.010242 0.024860 18.90519 9.99006 7.06250 0.014225 -0.000709 0.000227 19.29907 14.27881 5.08662 0.011034 -0.001940 -0.001049 20.85459 15.32186 6.97868 0.010716 0.007784 -0.002861 11.71127 9.54155 5.91222 -0.024776 -0.007713 0.007726 10.22694 9.21333 8.43448 -0.005184 -0.000283 0.004803 13.99210 11.10394 5.38193 -0.038084 0.036285 -0.040104 17.86193 7.38889 6.91592 -0.002822 -0.004831 -0.014623 18.17845 7.69729 9.81765 -0.013280 -0.003702 -0.010889 18.32641 5.15026 5.02812 0.001590 -0.002434 -0.002943 5.96012 9.98292 5.65043 -0.002478 0.001103 -0.000121 6.54376 11.57184 5.13599 0.001640 0.002881 -0.002719 7.53814 10.87980 2.21786 -0.002436 0.000020 -0.003547 7.71259 7.49206 5.02828 -0.004041 -0.005749 0.005756 8.81870 7.57107 3.63969 -0.000464 -0.000820 0.000513 7.06416 7.60982 3.37068 -0.003923 0.001642 -0.002426 3.16587 9.25470 2.54171 0.000686 0.002405 0.001451 3.49510 8.77579 4.22546 -0.000572 0.004358 -0.001519 4.63338 8.33473 2.93830 -0.003747 -0.001509 0.001066 5.08757 11.70366 1.49636 -0.004103 0.003590 -0.002159 2.99564 11.70036 4.35377 -0.001958 -0.007784 0.003271 11.16164 11.19899 3.93976 0.002642 0.005352 -0.004695 10.63615 11.97626 6.20297 -0.001398 0.012605 0.011427 14.06609 8.46395 6.08696 -0.004733 0.008353 -0.009463 13.40861 9.16216 3.84635 -0.013152 -0.032875 -0.038061 10.15670 7.47424 6.54941 0.000735 -0.001195 -0.001160 12.28522 7.77219 7.74262 0.001336 0.000091 -0.002912 9.27852 9.54305 8.27057 -0.006347 -0.002554 -0.004333 10.70687 9.82118 9.09452 -0.001036 0.002954 0.002661 14.68933 11.40218 4.70273 -0.002746 -0.024672 -0.040845 14.16830 11.54803 6.27987 -0.079766 0.005545 -0.010814 19.37391 12.79195 8.51255 0.003418 -0.000838 -0.001422 20.52010 12.38624 7.22981 0.021820 0.008259 -0.001129 18.61342 12.49704 4.72588 -0.008398 -0.010766 0.003765 16.60741 11.40991 8.52231 0.030210 0.018883 0.052477 15.95445 10.86573 6.96385 0.047393 -0.033342 0.026067 16.16989 12.60580 7.27293 0.014826 -0.004419 0.016453 17.97668 16.51223 6.97343 0.001279 0.001019 0.000006 18.06097 15.61383 8.50866 0.001015 0.003288 -0.003742 17.03723 15.02044 7.18667 0.000789 0.004306 0.000902 19.53868 15.02695 4.51708 0.001408 -0.001770 -0.000317 20.86586 16.02239 7.64804 0.000118 0.006742 0.005032 19.56854 8.33136 5.19276 -0.000694 0.001924 0.006822 20.39829 8.02471 7.46611 0.000194 0.001052 0.001678 16.02250 5.76419 6.08038 -0.002857 0.000117 0.000832 17.03030 7.26124 4.39372 0.000351 -0.001251 0.003026 16.00602 8.30976 8.60650 -0.004713 -0.002697 0.005482 16.60632 5.93315 8.68827 0.004097 -0.000112 -0.001167 18.37581 8.66934 10.04105 0.001217 0.001489 -0.001012 18.98923 7.11548 10.01404 0.002537 0.002063 0.002037 19.06485 5.37153 4.36415 -0.003887 -0.000961 -0.002079 18.61245 4.39449 5.64668 -0.003851 -0.002250 -0.006186 ----------------------------------------------------------------------------------- total drift: -0.005543 -0.010580 0.001820 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4691348184 eV energy without entropy= -383.5193275651 energy(sigma->0) = -383.48586573 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.673 1.508 0.017 2.198 6 0.671 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.905 10 0.679 0.986 0.239 1.904 11 0.679 0.981 0.235 1.896 12 0.666 0.961 0.336 1.963 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.195 0.006 3.175 26 0.964 2.235 0.014 3.212 27 0.965 2.236 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 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 0.152 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 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 734.055 User time (sec): 656.949 System time (sec): 77.107 Elapsed time (sec): 735.198 Maximum memory used (kb): 1305276. Average memory used (kb): N/A Minor page faults: 406216 Major page faults: 0 Voluntary context switches: 12591