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 2024.09.19 08:27:27 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 = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 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 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 F 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 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 = 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 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.856 0.542 0.437- 51 1.64 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.349 0.656 0.520- 76 1.55 78 1.64 43 1.64 74 1.69 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.38 17 0.100 0.542 0.821- 48 1.57 16 2.37 36 2.38 20 2.39 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.39 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.353 0.539 0.434- 43 1.64 27 2.36 6 2.36 38 2.37 27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.459 0.196- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.37 17 2.38 37 0.599 0.540 0.822- 56 1.64 36 2.37 16 2.38 40 2.38 38 0.350 0.463 0.562- 23 2.37 26 2.37 40 2.38 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.660 0.741- 77 1.59 75 1.60 56 1.64 74 1.69 43 0.344 0.591 0.524- 26 1.64 11 1.64 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.112 0.597 0.759- 63 0.94 17 1.57 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.855 0.594 0.526- 66 0.98 5 1.64 52 0.616 0.590 0.209- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.593 0.595 0.743- 42 1.64 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.107- 47 1.01 63 0.050 0.625 0.725- 48 0.94 64 0.933 0.174 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.945 0.621 0.526- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.452 0.737 0.643- 74 0.465 0.686 0.634- 42 1.69 11 1.69 75 0.801 0.675 0.721- 42 1.60 76 0.347 0.681 0.390- 11 1.55 77 0.554 0.681 0.876- 42 1.59 78 0.144 0.668 0.556- 11 1.64 79 0.428 0.792 0.665- 80 0.563 0.745 0.525- LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 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 : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848464450 0.307199680 0.062976300 0.848930360 0.385165690 0.444484920 0.098323050 0.307091180 0.192894260 0.098699220 0.383182550 0.317909300 0.856295620 0.541630880 0.436721560 0.103201830 0.537337100 0.306937790 0.848220060 0.458401480 0.065795550 0.844813430 0.229328440 0.442098830 0.099105140 0.458328980 0.192611720 0.094740440 0.228637920 0.314015190 0.348699810 0.656202490 0.520189470 0.848642620 0.307722040 0.564528050 0.849244760 0.383718060 0.938931330 0.098507120 0.308290350 0.693817690 0.099619130 0.386522230 0.812492910 0.851073230 0.537016430 0.949870350 0.100426790 0.541543860 0.821423660 0.850445280 0.464114580 0.561833990 0.844805810 0.228579000 0.942694710 0.099790640 0.464998080 0.691912380 0.094870540 0.229523740 0.815002210 0.348346190 0.307185770 0.063054280 0.349195640 0.384713940 0.443979280 0.598468930 0.307230140 0.192758590 0.599352860 0.383378550 0.317752960 0.352954290 0.539231200 0.434296320 0.605615580 0.539475770 0.309950730 0.350910670 0.458240950 0.066958660 0.344762260 0.229110100 0.442035370 0.600554010 0.459495050 0.195690370 0.594816210 0.228750270 0.313928860 0.348266440 0.307440550 0.564467310 0.349658170 0.383753830 0.939276090 0.598409070 0.307931840 0.693370110 0.599433860 0.385862080 0.812311140 0.350177750 0.536771470 0.951494880 0.598577110 0.539979540 0.822018990 0.350039240 0.463161520 0.562409890 0.344797510 0.228576910 0.942801690 0.600342680 0.464140860 0.691720930 0.594759850 0.229338460 0.814951910 0.599886940 0.659989390 0.740941390 0.344385100 0.591404980 0.523574010 0.112229440 0.589570260 0.211085950 0.333850280 0.177808050 0.541079120 0.083685810 0.176959590 0.216029600 0.361677210 0.589005930 0.046266160 0.112232860 0.597232210 0.759273730 0.333781350 0.177009080 0.041079290 0.083990990 0.178729230 0.714558350 0.854712140 0.593942860 0.525860900 0.615637810 0.589598310 0.208994610 0.833764820 0.178126950 0.541417560 0.583988610 0.177087580 0.215886920 0.862002800 0.589548500 0.044053920 0.593024740 0.595244540 0.742805190 0.833942340 0.177021370 0.041007260 0.583812230 0.178461980 0.714756290 0.012295300 0.593617170 0.151049390 0.932995070 0.174849610 0.601622140 0.182654210 0.173433440 0.155854940 0.261999280 0.593569270 0.106561150 0.049644630 0.625349520 0.724786580 0.932823240 0.173560130 0.101306320 0.183375510 0.175175240 0.654565180 0.945105230 0.621126520 0.525934920 0.513630190 0.593970600 0.150817180 0.432925240 0.174505200 0.601364600 0.682900620 0.173578750 0.155638650 0.762521880 0.593542280 0.105139400 0.432808590 0.173523610 0.101234450 0.683123120 0.175071700 0.654639590 0.451864860 0.736886800 0.642897530 0.464860790 0.685761350 0.633564140 0.800783940 0.675406140 0.721453280 0.347446310 0.681229360 0.390087370 0.553550770 0.680683420 0.875907100 0.144277500 0.667525590 0.556281660 0.428205080 0.792359700 0.665405630 0.563288200 0.744664470 0.525099370 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 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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= -0.134E-26a.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 = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 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 = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 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 41 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 : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84846445 0.30719968 0.06297630 0.84893036 0.38516569 0.44448492 0.09832305 0.30709118 0.19289426 0.09869922 0.38318255 0.31790930 0.85629562 0.54163088 0.43672156 0.10320183 0.53733710 0.30693779 0.84822006 0.45840148 0.06579555 0.84481343 0.22932844 0.44209883 0.09910514 0.45832898 0.19261172 0.09474044 0.22863792 0.31401519 0.34869981 0.65620249 0.52018947 0.84864262 0.30772204 0.56452805 0.84924476 0.38371806 0.93893133 0.09850712 0.30829035 0.69381769 0.09961913 0.38652223 0.81249291 0.85107323 0.53701643 0.94987035 0.10042679 0.54154386 0.82142366 0.85044528 0.46411458 0.56183399 0.84480581 0.22857900 0.94269471 0.09979064 0.46499808 0.69191238 0.09487054 0.22952374 0.81500221 0.34834619 0.30718577 0.06305428 0.34919564 0.38471394 0.44397928 0.59846893 0.30723014 0.19275859 0.59935286 0.38337855 0.31775296 0.35295429 0.53923120 0.43429632 0.60561558 0.53947577 0.30995073 0.35091067 0.45824095 0.06695866 0.34476226 0.22911010 0.44203537 0.60055401 0.45949505 0.19569037 0.59481621 0.22875027 0.31392886 0.34826644 0.30744055 0.56446731 0.34965817 0.38375383 0.93927609 0.59840907 0.30793184 0.69337011 0.59943386 0.38586208 0.81231114 0.35017775 0.53677147 0.95149488 0.59857711 0.53997954 0.82201899 0.35003924 0.46316152 0.56240989 0.34479751 0.22857691 0.94280169 0.60034268 0.46414086 0.69172093 0.59475985 0.22933846 0.81495191 0.59988694 0.65998939 0.74094139 0.34438510 0.59140498 0.52357401 0.11222944 0.58957026 0.21108595 0.33385028 0.17780805 0.54107912 0.08368581 0.17695959 0.21602960 0.36167721 0.58900593 0.04626616 0.11223286 0.59723221 0.75927373 0.33378135 0.17700908 0.04107929 0.08399099 0.17872923 0.71455835 0.85471214 0.59394286 0.52586090 0.61563781 0.58959831 0.20899461 0.83376482 0.17812695 0.54141756 0.58398861 0.17708758 0.21588692 0.86200280 0.58954850 0.04405392 0.59302474 0.59524454 0.74280519 0.83394234 0.17702137 0.04100726 0.58381223 0.17846198 0.71475629 0.01229530 0.59361717 0.15104939 0.93299507 0.17484961 0.60162214 0.18265421 0.17343344 0.15585494 0.26199928 0.59356927 0.10656115 0.04964463 0.62534952 0.72478658 0.93282324 0.17356013 0.10130632 0.18337551 0.17517524 0.65456518 0.94510523 0.62112652 0.52593492 0.51363019 0.59397060 0.15081718 0.43292524 0.17450520 0.60136460 0.68290062 0.17357875 0.15563865 0.76252188 0.59354228 0.10513940 0.43280859 0.17352361 0.10123445 0.68312312 0.17507170 0.65463959 0.45186486 0.73688680 0.64289753 0.46486079 0.68576135 0.63356414 0.80078394 0.67540614 0.72145328 0.34744631 0.68122936 0.39008737 0.55355077 0.68068342 0.87590710 0.14427750 0.66752559 0.55628166 0.42820508 0.79235970 0.66540563 0.56328820 0.74466447 0.52509937 position of ions in cartesian coordinates (Angst): 6.50186793 7.78020054 0.68249054 6.50543824 9.75478330 4.81699864 0.75345936 7.77745264 2.09044525 0.75634199 9.70455790 3.44526574 6.56187897 13.71745199 4.73286509 0.79084594 13.60870686 3.32636463 6.49999514 11.60956756 0.71304348 6.47388980 5.80801794 4.79113997 0.75945260 11.60773141 2.08738329 0.72600547 5.79052969 3.40306426 2.67212151 16.61911550 5.63742854 6.50323326 7.79342993 6.11793726 6.50784752 9.71812033 10.17544295 0.75486991 7.80782306 7.51908270 0.76339136 9.78913930 8.80519691 6.52185927 13.60058551 10.29399195 0.76958053 13.71524811 8.90198177 6.51704723 11.75425868 6.08874103 6.47383140 5.78903747 10.21622767 0.76470565 11.77663437 7.49843436 0.72700244 5.81296414 8.83239085 2.66941169 7.77984825 0.68333563 2.67592111 9.74334219 4.81151889 4.58612726 7.78097197 2.08897496 4.59290090 9.70952183 3.44357144 2.70472402 13.65667722 4.70658214 4.64089275 13.66287125 3.35901665 2.68906356 11.60550195 0.72564841 2.64194767 5.80248821 4.79045223 4.60210543 11.63726354 2.12074742 4.55813610 5.79337509 3.40212868 2.66880056 7.78630086 6.11727900 2.67946552 9.71902625 10.17917920 4.58566854 7.79874337 7.51423216 4.59352161 9.77242021 8.80322703 2.68344712 13.59438160 10.31159740 4.58695625 13.67562983 8.90843352 2.68238570 11.73012129 6.09498220 2.64221780 5.78898454 10.21738704 4.60048599 11.75492425 7.49635957 4.55770421 5.80827171 8.83184574 4.59699361 16.71502329 8.02977449 2.63905746 14.97804080 5.67410768 0.86002542 14.93157432 2.28759332 2.55832808 4.50320224 5.86381510 0.64129273 4.48171397 2.34116894 2.77156863 14.91728198 0.50139841 0.86005163 15.12562240 8.22844682 2.55779986 4.48296736 0.44518695 0.64363136 4.52653222 7.74385462 6.54974460 15.04231566 5.69889130 4.71769410 14.93228472 2.26492893 6.38922319 4.51127876 5.86748287 4.47516312 4.48495547 2.33962268 6.60561366 14.93102322 0.47742379 4.54440789 15.07528227 8.04997297 6.39058355 4.48327862 0.44440634 4.47381150 4.51976380 7.74599975 0.09422011 15.03406717 1.63696151 7.14963452 4.42827619 6.51993555 1.39969748 4.39240999 1.68904051 2.00772668 15.03285405 1.15483089 0.38043176 15.83772701 7.85470061 7.14831777 4.39561856 1.09788293 1.40522487 4.43652316 7.09369304 7.24243589 15.73077447 5.69969347 3.93599951 15.04301821 1.63444499 3.31754941 4.41955360 6.51714452 5.23313574 4.39609014 1.68669652 5.84328142 15.03217049 1.13942301 3.31665551 4.39469365 1.09710406 5.23484078 4.43390089 7.09449944 3.46268561 18.66254247 6.96724769 3.56227472 17.36772910 6.86609931 6.13648741 17.10547098 7.81857677 2.66251582 17.25295102 4.22747825 4.24191491 17.23912443 9.49243298 1.10561291 16.90588660 6.02856898 3.28137835 20.06746023 7.21117382 4.31653381 18.85952130 5.69063840 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 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 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 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 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2357 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2094570E+04 (-0.1161097E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -36867.92099452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94810281 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.03289204 eigenvalues EBANDS = -538.45893538 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2094.56999797 eV energy without entropy = 2094.53710593 energy(sigma->0) = 2094.55903396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2233555E+04 (-0.2143900E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -36867.92099452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94810281 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00653689 eigenvalues EBANDS = -2771.97407746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.98457304 eV energy without entropy = -138.97803615 energy(sigma->0) = -138.98239408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3255481E+03 (-0.3218603E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -36867.92099452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94810281 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02787596 eigenvalues EBANDS = -3097.50082760 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.53266225 eV energy without entropy = -464.50478629 energy(sigma->0) = -464.52337027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1236580E+02 (-0.1232057E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -36867.92099452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94810281 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02794935 eigenvalues EBANDS = -3109.86655588 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.89846392 eV energy without entropy = -476.87051457 energy(sigma->0) = -476.88914747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2140 total energy-change (2. order) :-0.4763520E+00 (-0.4760703E+00) number of electron 325.9999796 magnetization augmentation part 12.3099262 magnetization Broyden mixing: rms(total) = 0.43346E+01 rms(broyden)= 0.43316E+01 rms(prec ) = 0.45303E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -36867.92099452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94810281 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02798815 eigenvalues EBANDS = -3110.34286904 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.37481587 eV energy without entropy = -477.34682773 energy(sigma->0) = -477.36548649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.3083103E+02 (-0.1471103E+02) number of electron 325.9999860 magnetization augmentation part 8.6319382 magnetization Broyden mixing: rms(total) = 0.33288E+01 rms(broyden)= 0.33241E+01 rms(prec ) = 0.35075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7000 0.7000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37261.69428926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.87166908 PAW double counting = 20017.52528134 -19348.97714766 entropy T*S EENTRO = 0.02510420 eigenvalues EBANDS = -2706.05786271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.54379067 eV energy without entropy = -446.56889487 energy(sigma->0) = -446.55215873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3228826E+01 (-0.8503814E+01) number of electron 325.9999824 magnetization augmentation part 9.4896560 magnetization Broyden mixing: rms(total) = 0.18439E+01 rms(broyden)= 0.18386E+01 rms(prec ) = 0.19545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8501 1.2062 0.4939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37292.59208652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.31519227 PAW double counting = 25100.73722518 -24430.78989954 entropy T*S EENTRO = -0.02856184 eigenvalues EBANDS = -2680.17794075 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.77261687 eV energy without entropy = -449.74405503 energy(sigma->0) = -449.76309626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.6018774E+01 (-0.8360216E+00) number of electron 325.9999825 magnetization augmentation part 9.5262519 magnetization Broyden mixing: rms(total) = 0.11147E+01 rms(broyden)= 0.11142E+01 rms(prec ) = 0.12195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 0.5687 0.9558 2.0572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37328.46312714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.80506559 PAW double counting = 30159.40059758 -29490.28531213 entropy T*S EENTRO = 0.01810879 eigenvalues EBANDS = -2641.99263026 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75384323 eV energy without entropy = -443.77195202 energy(sigma->0) = -443.75987950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.8404079E+01 (-0.5802343E+01) number of electron 325.9999848 magnetization augmentation part 7.3362077 magnetization Broyden mixing: rms(total) = 0.35546E+01 rms(broyden)= 0.35515E+01 rms(prec ) = 0.40804E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8975 1.9672 0.9862 0.5361 0.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37339.27432155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49405172 PAW double counting = 35543.88381030 -34875.79558576 entropy T*S EENTRO = -0.02508321 eigenvalues EBANDS = -2644.20424777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.15792194 eV energy without entropy = -452.13283873 energy(sigma->0) = -452.14956087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.8137098E+01 (-0.1951580E+01) number of electron 325.9999843 magnetization augmentation part 8.9460337 magnetization Broyden mixing: rms(total) = 0.10298E+01 rms(broyden)= 0.10184E+01 rms(prec ) = 0.10878E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7957 1.9725 1.0041 0.5354 0.2333 0.2333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37344.83952602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.16251634 PAW double counting = 34955.84704808 -34287.18342009 entropy T*S EENTRO = 0.06554564 eigenvalues EBANDS = -2629.83644195 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02082367 eV energy without entropy = -444.08636930 energy(sigma->0) = -444.04267221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.6342174E-01 (-0.7888566E+00) number of electron 325.9999826 magnetization augmentation part 8.8594636 magnetization Broyden mixing: rms(total) = 0.13412E+01 rms(broyden)= 0.13299E+01 rms(prec ) = 0.14215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6946 1.9483 1.0141 0.5306 0.2916 0.2916 0.0912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37344.12721488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.42160173 PAW double counting = 35066.83158582 -34398.11432277 entropy T*S EENTRO = 0.09394011 eigenvalues EBANDS = -2630.82644627 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.95740193 eV energy without entropy = -444.05134204 energy(sigma->0) = -443.98871530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.6434634E+00 (-0.3686683E+00) number of electron 325.9999843 magnetization augmentation part 8.9831058 magnetization Broyden mixing: rms(total) = 0.74680E+00 rms(broyden)= 0.73788E+00 rms(prec ) = 0.78951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7254 1.9486 0.9494 0.6765 0.6765 0.5121 0.2108 0.1037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37346.69825293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.51813483 PAW double counting = 35074.84810019 -34406.02327919 entropy T*S EENTRO = -0.02473543 eigenvalues EBANDS = -2627.69736028 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31393848 eV energy without entropy = -443.28920305 energy(sigma->0) = -443.30569333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.3528513E+00 (-0.4601618E-01) number of electron 325.9999834 magnetization augmentation part 8.9731074 magnetization Broyden mixing: rms(total) = 0.56104E+00 rms(broyden)= 0.55977E+00 rms(prec ) = 0.61318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8388 1.8500 1.2407 1.2407 1.0891 0.4799 0.4799 0.2287 0.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37352.47772544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.77739306 PAW double counting = 35063.54466021 -34394.59520373 entropy T*S EENTRO = -0.06817642 eigenvalues EBANDS = -2621.90548917 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.96108715 eV energy without entropy = -442.89291073 energy(sigma->0) = -442.93836168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.3291263E+00 (-0.6816981E+00) number of electron 325.9999828 magnetization augmentation part 9.5597873 magnetization Broyden mixing: rms(total) = 0.84357E+00 rms(broyden)= 0.83596E+00 rms(prec ) = 0.95427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7813 2.1169 1.1545 1.1545 0.7377 0.7377 0.4488 0.3497 0.2316 0.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37363.74976623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13249631 PAW double counting = 34949.91431326 -34280.68526737 entropy T*S EENTRO = 0.04339130 eigenvalues EBANDS = -2611.70883511 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.29021350 eV energy without entropy = -443.33360479 energy(sigma->0) = -443.30467726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.6654803E+00 (-0.1276966E+00) number of electron 325.9999830 magnetization augmentation part 9.1862269 magnetization Broyden mixing: rms(total) = 0.32860E+00 rms(broyden)= 0.32269E+00 rms(prec ) = 0.34111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8007 2.2561 1.0479 1.0479 1.0634 0.7280 0.7280 0.5081 0.2910 0.2360 0.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37360.33267777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43521687 PAW double counting = 35120.78928084 -34451.54881073 entropy T*S EENTRO = -0.05401440 eigenvalues EBANDS = -2614.67718231 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.62473316 eV energy without entropy = -442.57071877 energy(sigma->0) = -442.60672837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5282594E-01 (-0.4536097E-01) number of electron 325.9999835 magnetization augmentation part 9.0911948 magnetization Broyden mixing: rms(total) = 0.22449E+00 rms(broyden)= 0.22235E+00 rms(prec ) = 0.24649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8518 2.2128 1.4588 1.4588 1.0949 0.7033 0.7033 0.6109 0.4451 0.3482 0.2331 0.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37358.32937309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49982136 PAW double counting = 35230.08350925 -34560.82666234 entropy T*S EENTRO = -0.06316361 eigenvalues EBANDS = -2616.80514502 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.67755910 eV energy without entropy = -442.61439550 energy(sigma->0) = -442.65650457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.2321443E-01 (-0.8810710E-02) number of electron 325.9999833 magnetization augmentation part 9.0969909 magnetization Broyden mixing: rms(total) = 0.29944E+00 rms(broyden)= 0.29904E+00 rms(prec ) = 0.32430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8386 2.4056 1.4924 1.1091 1.1091 0.7058 0.7058 0.8204 0.5279 0.5279 0.3249 0.2336 0.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37357.84132594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50587782 PAW double counting = 35196.50289852 -34527.19330341 entropy T*S EENTRO = -0.05624277 eigenvalues EBANDS = -2617.38213209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70077354 eV energy without entropy = -442.64453077 energy(sigma->0) = -442.68202595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.3315632E-01 (-0.2401702E-01) number of electron 325.9999836 magnetization augmentation part 9.1893874 magnetization Broyden mixing: rms(total) = 0.10643E+00 rms(broyden)= 0.99821E-01 rms(prec ) = 0.10787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8272 2.4422 1.5409 1.5409 0.7333 0.7333 0.7953 0.7953 0.6531 0.5115 0.3369 0.3369 0.2334 0.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37358.91806524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57191315 PAW double counting = 35161.41782435 -34492.05264467 entropy T*S EENTRO = -0.04313773 eigenvalues EBANDS = -2616.40696141 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.66761722 eV energy without entropy = -442.62447948 energy(sigma->0) = -442.65323797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2436699E-01 (-0.2355291E-02) number of electron 325.9999835 magnetization augmentation part 9.1925443 magnetization Broyden mixing: rms(total) = 0.22279E-01 rms(broyden)= 0.21924E-01 rms(prec ) = 0.25612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8478 2.4711 1.9143 1.4755 0.8442 0.8442 0.7730 0.7730 0.5952 0.5952 0.4583 0.4583 0.3319 0.2335 0.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37359.26366622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58712620 PAW double counting = 35150.71174939 -34481.33967044 entropy T*S EENTRO = -0.04688857 eigenvalues EBANDS = -2616.10408890 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.69198421 eV energy without entropy = -442.64509563 energy(sigma->0) = -442.67635468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2933849E-02 (-0.5688690E-03) number of electron 325.9999834 magnetization augmentation part 9.1959735 magnetization Broyden mixing: rms(total) = 0.35385E-01 rms(broyden)= 0.35089E-01 rms(prec ) = 0.38971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8955 2.5865 1.8292 1.8292 0.9915 0.9915 0.8484 0.8484 0.6632 0.6632 0.5340 0.5340 0.4470 0.3325 0.2335 0.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37359.30619111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60106075 PAW double counting = 35137.63910590 -34468.25886967 entropy T*S EENTRO = -0.04978308 eigenvalues EBANDS = -2616.08369517 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.69491806 eV energy without entropy = -442.64513498 energy(sigma->0) = -442.67832370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1834240E-02 (-0.7692160E-03) number of electron 325.9999835 magnetization augmentation part 9.1802641 magnetization Broyden mixing: rms(total) = 0.20495E-01 rms(broyden)= 0.20300E-01 rms(prec ) = 0.23533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9052 2.6873 2.3486 1.4977 1.0963 0.9330 0.9330 0.7155 0.7155 0.6968 0.6036 0.6036 0.5254 0.4607 0.3320 0.2335 0.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37359.17070348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63058566 PAW double counting = 35138.02684611 -34468.64734328 entropy T*S EENTRO = -0.04792905 eigenvalues EBANDS = -2616.25166259 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.69675230 eV energy without entropy = -442.64882325 energy(sigma->0) = -442.68077595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.2549682E-02 (-0.6764836E-03) number of electron 325.9999835 magnetization augmentation part 9.1991042 magnetization Broyden mixing: rms(total) = 0.27294E-01 rms(broyden)= 0.26987E-01 rms(prec ) = 0.30038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9165 2.7477 2.3356 1.5079 1.5079 0.8863 0.8863 0.8805 0.6619 0.6619 0.6929 0.6929 0.5022 0.5022 0.4477 0.3321 0.2335 0.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37359.00309182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62284275 PAW double counting = 35125.22986033 -34455.84303553 entropy T*S EENTRO = -0.04767618 eigenvalues EBANDS = -2616.42165586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.69930198 eV energy without entropy = -442.65162580 energy(sigma->0) = -442.68340992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1011717E-02 (-0.1308392E-03) number of electron 325.9999835 magnetization augmentation part 9.1930719 magnetization Broyden mixing: rms(total) = 0.12079E-01 rms(broyden)= 0.12045E-01 rms(prec ) = 0.13364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 2.8941 2.2770 2.2153 1.2271 1.2271 0.9743 0.9743 0.7024 0.7024 0.7128 0.7128 0.5545 0.5545 0.5373 0.4535 0.3321 0.2335 0.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37358.68317998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62532792 PAW double counting = 35125.24820809 -34455.86327350 entropy T*S EENTRO = -0.04781749 eigenvalues EBANDS = -2616.74303306 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70031369 eV energy without entropy = -442.65249620 energy(sigma->0) = -442.68437453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2239674E-02 (-0.1346825E-03) number of electron 325.9999835 magnetization augmentation part 9.1862732 magnetization Broyden mixing: rms(total) = 0.14725E-01 rms(broyden)= 0.14492E-01 rms(prec ) = 0.15697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9809 2.9484 2.3321 2.3321 1.3575 1.3575 1.0009 0.8716 0.8716 0.6605 0.6605 0.7368 0.7368 0.5998 0.5258 0.5258 0.4527 0.3321 0.2335 0.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37358.38327617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63092451 PAW double counting = 35128.36589173 -34458.98846628 entropy T*S EENTRO = -0.04837323 eigenvalues EBANDS = -2617.04270826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70255337 eV energy without entropy = -442.65418014 energy(sigma->0) = -442.68642896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.8389234E-03 (-0.3284264E-04) number of electron 325.9999835 magnetization augmentation part 9.1888446 magnetization Broyden mixing: rms(total) = 0.44757E-02 rms(broyden)= 0.43955E-02 rms(prec ) = 0.49906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0261 2.9021 2.9021 2.2815 1.5181 1.5181 1.2589 0.9260 0.9260 0.6767 0.6767 0.8123 0.6926 0.6926 0.5596 0.5290 0.5290 0.4550 0.3321 0.2335 0.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37358.18176409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62664480 PAW double counting = 35127.95964869 -34458.58241281 entropy T*S EENTRO = -0.04738885 eigenvalues EBANDS = -2617.24157438 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70339229 eV energy without entropy = -442.65600345 energy(sigma->0) = -442.68759601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1051425E-02 (-0.4165026E-04) number of electron 325.9999835 magnetization augmentation part 9.1929582 magnetization Broyden mixing: rms(total) = 0.75181E-02 rms(broyden)= 0.74802E-02 rms(prec ) = 0.84030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0839 4.3515 2.7359 2.2632 1.5965 1.5965 1.1091 1.1091 0.9126 0.9126 0.6743 0.6743 0.6807 0.6807 0.7295 0.1008 0.5700 0.5227 0.5227 0.4544 0.3321 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37357.91711947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62033959 PAW double counting = 35124.89283009 -34455.51578247 entropy T*S EENTRO = -0.04795013 eigenvalues EBANDS = -2617.50021566 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70444372 eV energy without entropy = -442.65649358 energy(sigma->0) = -442.68846034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4017694E-03 (-0.1828036E-04) number of electron 325.9999835 magnetization augmentation part 9.1916150 magnetization Broyden mixing: rms(total) = 0.24915E-02 rms(broyden)= 0.24646E-02 rms(prec ) = 0.27230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1146 4.7058 2.8493 2.4621 1.5627 1.5627 1.1953 1.1953 0.9508 0.9508 0.8320 0.8320 0.6699 0.6699 0.6786 0.6786 0.1008 0.2335 0.3321 0.4545 0.5233 0.5233 0.5579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37357.80515265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62228710 PAW double counting = 35125.81763086 -34456.44183807 entropy T*S EENTRO = -0.04762972 eigenvalues EBANDS = -2617.61359735 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70484549 eV energy without entropy = -442.65721577 energy(sigma->0) = -442.68896891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1304 total energy-change (2. order) :-0.1932866E-03 (-0.2331205E-05) number of electron 325.9999835 magnetization augmentation part 9.1912500 magnetization Broyden mixing: rms(total) = 0.19118E-02 rms(broyden)= 0.19059E-02 rms(prec ) = 0.20637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2053 5.9979 2.5480 2.5480 1.9301 1.9301 1.4038 1.4038 1.0200 0.9113 0.9113 0.8383 0.8383 0.6711 0.6711 0.6862 0.6862 0.1008 0.2335 0.3321 0.4544 0.5228 0.5228 0.5597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37357.76911906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62384037 PAW double counting = 35128.47525050 -34459.10065930 entropy T*S EENTRO = -0.04761108 eigenvalues EBANDS = -2617.65019453 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70503877 eV energy without entropy = -442.65742769 energy(sigma->0) = -442.68916841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1256 total energy-change (2. order) :-0.1595734E-03 (-0.2275464E-05) number of electron 325.9999835 magnetization augmentation part 9.1903589 magnetization Broyden mixing: rms(total) = 0.19429E-02 rms(broyden)= 0.19373E-02 rms(prec ) = 0.20749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2329 6.7335 2.9192 2.6115 2.1256 1.5327 1.5327 1.0539 1.0539 0.9166 0.9166 0.9392 0.9392 0.8749 0.6712 0.6712 0.1008 0.6864 0.6864 0.2335 0.3321 0.4544 0.5229 0.5229 0.5592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37357.69967115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62445071 PAW double counting = 35129.67849629 -34460.30374706 entropy T*S EENTRO = -0.04764561 eigenvalues EBANDS = -2617.72053586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70519835 eV energy without entropy = -442.65755274 energy(sigma->0) = -442.68931648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3877510E-04 (-0.2153238E-05) number of electron 325.9999835 magnetization augmentation part 9.1913318 magnetization Broyden mixing: rms(total) = 0.14806E-02 rms(broyden)= 0.14576E-02 rms(prec ) = 0.16503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 7.0094 2.9249 2.4426 2.4426 1.7245 1.7245 1.1365 1.1365 1.1413 1.1413 0.8981 0.8981 0.6715 0.6715 0.1008 0.6858 0.6858 0.7522 0.7522 0.2335 0.3321 0.4544 0.5229 0.5229 0.5573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37357.65818691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62299069 PAW double counting = 35129.12621362 -34459.75104861 entropy T*S EENTRO = -0.04759065 eigenvalues EBANDS = -2617.76106961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70523712 eV energy without entropy = -442.65764647 energy(sigma->0) = -442.68937357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2417728E-04 (-0.2938498E-06) number of electron 325.9999835 magnetization augmentation part 9.1913817 magnetization Broyden mixing: rms(total) = 0.13768E-02 rms(broyden)= 0.13747E-02 rms(prec ) = 0.15485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2682 7.1183 2.7361 2.7361 2.6189 1.6609 1.6609 1.2835 1.2835 1.1592 1.1592 0.9033 0.9033 0.1008 0.2335 0.6717 0.6717 0.7675 0.7675 0.6909 0.6909 0.7658 0.3321 0.4544 0.5228 0.5228 0.5585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37357.62327235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62231278 PAW double counting = 35128.70872230 -34459.33324994 entropy T*S EENTRO = -0.04759336 eigenvalues EBANDS = -2617.79563506 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70526130 eV energy without entropy = -442.65766793 energy(sigma->0) = -442.68939684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1671353E-04 (-0.3825034E-06) number of electron 325.9999835 magnetization augmentation part 9.1909626 magnetization Broyden mixing: rms(total) = 0.50360E-03 rms(broyden)= 0.49767E-03 rms(prec ) = 0.56043E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2814 7.1421 2.8787 2.5603 2.5603 1.7105 1.7105 1.4585 1.4585 1.1970 1.1970 0.9090 0.9090 0.9319 0.9319 0.1008 0.6716 0.6716 0.8027 0.8027 0.6855 0.6855 0.2335 0.3321 0.4544 0.5229 0.5229 0.5580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37357.60869946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62296875 PAW double counting = 35129.23964076 -34459.86423754 entropy T*S EENTRO = -0.04765010 eigenvalues EBANDS = -2617.81075476 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70527801 eV energy without entropy = -442.65762791 energy(sigma->0) = -442.68939465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.8081999E-05 (-0.1382124E-06) number of electron 325.9999835 magnetization augmentation part 9.1909626 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22690.88158013 -Hartree energ DENC = -37357.60172085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62331631 PAW double counting = 35129.40830567 -34460.03297746 entropy T*S EENTRO = -0.04768354 eigenvalues EBANDS = -2617.81798057 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70528609 eV energy without entropy = -442.65760256 energy(sigma->0) = -442.68939158 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.8525 2 -89.8909 3 -89.8514 4 -89.8644 5 -90.0084 6 -89.9992 7 -89.7268 8 -90.1881 9 -89.7389 10 -90.1806 11 -90.7009 12 -89.8251 13 -89.8731 14 -89.8383 15 -89.9296 16 -90.0050 17 -90.0490 18 -89.8519 19 -90.1757 20 -89.8552 21 -90.1865 22 -89.8509 23 -89.8997 24 -89.8518 25 -89.8537 26 -90.1367 27 -90.0353 28 -89.7207 29 -90.1907 30 -89.7442 31 -90.1835 32 -89.8277 33 -89.8739 34 -89.8326 35 -89.9179 36 -90.0039 37 -90.1839 38 -89.8831 39 -90.1756 40 -89.8952 41 -90.1870 42 -90.5892 43 -76.9589 44 -76.8460 45 -76.9583 46 -76.9606 47 -76.7737 48 -76.8635 49 -76.9600 50 -76.9601 51 -76.6232 52 -76.8812 53 -76.9542 54 -76.9598 55 -76.7860 56 -76.7949 57 -76.9608 58 -76.9550 59 -40.0430 60 -40.2605 61 -40.2923 62 -39.9574 63 -41.2347 64 -40.2888 65 -40.2631 66 -40.4713 67 -40.0322 68 -40.2688 69 -40.2888 70 -39.9296 71 -40.2904 72 -40.2582 73 -36.4700 74 -68.9533 75 -80.7956 76 -81.0076 77 -80.6236 78 -80.5992 79 -77.2076 80 -78.3704 E-fermi : -0.8714 XC(G=0): -5.5450 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.5048 2.00000 2 -25.1708 2.00000 3 -24.6196 2.00000 4 -24.5839 2.00000 5 -21.6973 2.00000 6 -21.6539 2.00000 7 -21.6512 2.00000 8 -21.5227 2.00000 9 -21.3707 2.00000 10 -21.1663 2.00000 11 -21.1661 2.00000 12 -21.1638 2.00000 13 -21.1597 2.00000 14 -21.0966 2.00000 15 -21.0458 2.00000 16 -21.0057 2.00000 17 -20.9370 2.00000 18 -20.8139 2.00000 19 -20.7270 2.00000 20 -20.6662 2.00000 21 -20.4780 2.00000 22 -20.0979 2.00000 23 -16.0905 2.00000 24 -12.3821 2.00000 25 -11.7297 2.00000 26 -11.4124 2.00000 27 -11.3113 2.00000 28 -11.1399 2.00000 29 -10.9835 2.00000 30 -10.7695 2.00000 31 -10.7402 2.00000 32 -10.6578 2.00000 33 -10.4994 2.00000 34 -10.3768 2.00000 35 -10.3391 2.00000 36 -10.2512 2.00000 37 -10.2255 2.00000 38 -10.1385 2.00000 39 -10.0714 2.00000 40 -10.0563 2.00000 41 -9.7559 2.00000 42 -9.7431 2.00000 43 -9.6643 2.00000 44 -9.6574 2.00000 45 -9.6281 2.00000 46 -9.4799 2.00000 47 -9.4219 2.00000 48 -9.1466 2.00000 49 -9.1083 2.00000 50 -8.9192 2.00000 51 -8.8824 2.00000 52 -8.7428 2.00000 53 -8.6929 2.00000 54 -8.5509 2.00000 55 -8.3738 2.00000 56 -8.1781 2.00000 57 -8.1167 2.00000 58 -8.0155 2.00000 59 -7.8480 2.00000 60 -7.8125 2.00000 61 -7.7228 2.00000 62 -7.6384 2.00000 63 -7.6350 2.00000 64 -7.5584 2.00000 65 -7.2058 2.00000 66 -7.1547 2.00000 67 -7.0869 2.00000 68 -7.0763 2.00000 69 -6.9883 2.00000 70 -6.9660 2.00000 71 -6.9519 2.00000 72 -6.8869 2.00000 73 -6.8377 2.00000 74 -6.7607 2.00000 75 -6.7211 2.00000 76 -6.6460 2.00000 77 -6.5528 2.00000 78 -6.4162 2.00000 79 -6.3507 2.00000 80 -6.2504 2.00000 81 -6.0462 2.00000 82 -5.9242 2.00000 83 -5.8664 2.00000 84 -5.7980 2.00000 85 -5.7801 2.00000 86 -5.7400 2.00000 87 -5.7022 2.00000 88 -5.6681 2.00000 89 -5.6145 2.00000 90 -5.5572 2.00000 91 -5.4647 2.00000 92 -5.3985 2.00000 93 -5.2858 2.00000 94 -5.2239 2.00000 95 -5.1239 2.00000 96 -5.0849 2.00000 97 -5.0185 2.00000 98 -4.9902 2.00000 99 -4.9842 2.00000 100 -4.9616 2.00000 101 -4.9090 2.00000 102 -4.8391 2.00000 103 -4.8179 2.00000 104 -4.7413 2.00000 105 -4.7108 2.00000 106 -4.6881 2.00000 107 -4.6570 2.00000 108 -4.6269 2.00000 109 -4.6020 2.00000 110 -4.5853 2.00000 111 -4.5496 2.00000 112 -4.5181 2.00000 113 -4.4795 2.00000 114 -4.4224 2.00000 115 -4.3954 2.00000 116 -4.3831 2.00000 117 -4.2367 2.00000 118 -4.1759 2.00000 119 -4.1690 2.00000 120 -4.1160 2.00000 121 -4.1018 2.00000 122 -4.0833 2.00000 123 -3.8348 2.00000 124 -3.7584 2.00000 125 -3.7444 2.00000 126 -3.7291 2.00000 127 -3.6667 2.00000 128 -3.6199 2.00000 129 -3.5669 2.00000 130 -3.5245 2.00000 131 -3.5021 2.00000 132 -3.4787 2.00000 133 -3.4764 2.00000 134 -3.2127 2.00000 135 -3.1760 2.00000 136 -2.7659 2.00000 137 -2.6707 2.00000 138 -2.6500 2.00000 139 -2.5647 2.00000 140 -2.4646 2.00000 141 -2.3497 2.00000 142 -2.3473 2.00000 143 -2.3450 2.00000 144 -2.3127 2.00000 145 -2.2694 2.00000 146 -2.2577 2.00000 147 -2.2517 2.00000 148 -2.2356 2.00000 149 -2.1868 2.00000 150 -2.1271 2.00000 151 -2.0996 2.00000 152 -1.9791 2.00000 153 -1.9561 2.00000 154 -1.8551 2.00000 155 -1.7808 2.00000 156 -1.6812 2.00000 157 -1.6415 2.00000 158 -1.4447 2.00039 159 -1.2000 2.04217 160 -1.0825 2.05994 161 -0.9861 1.81550 162 -0.9508 1.61671 163 -0.8547 0.85906 164 -0.6617 -0.05894 165 0.2899 -0.00000 166 0.6169 -0.00000 167 0.6240 -0.00000 168 0.6841 -0.00000 169 0.6866 -0.00000 170 0.6898 -0.00000 171 0.8636 -0.00000 172 0.8964 -0.00000 173 0.9448 -0.00000 174 0.9713 -0.00000 175 1.0324 -0.00000 176 1.1826 -0.00000 177 1.2104 -0.00000 178 1.3591 -0.00000 179 1.5184 -0.00000 180 1.5915 -0.00000 181 1.6807 -0.00000 182 1.6891 -0.00000 183 2.0487 -0.00000 184 2.0576 -0.00000 185 2.1230 -0.00000 186 2.2051 -0.00000 187 2.2062 -0.00000 188 2.2591 -0.00000 189 2.3892 -0.00000 190 2.4106 -0.00000 191 2.4418 -0.00000 192 2.4641 -0.00000 193 2.5002 -0.00000 194 2.5165 -0.00000 195 2.5558 -0.00000 196 2.7873 -0.00000 197 2.7981 -0.00000 198 2.8637 -0.00000 199 2.9718 -0.00000 200 3.1273 -0.00000 201 3.1537 -0.00000 202 3.1669 -0.00000 203 3.1756 -0.00000 204 3.1874 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.5040 2.00000 2 -25.1700 2.00000 3 -24.6200 2.00000 4 -24.5826 2.00000 5 -21.5402 2.00000 6 -21.5384 2.00000 7 -21.5222 2.00000 8 -21.5069 2.00000 9 -21.5053 2.00000 10 -21.4910 2.00000 11 -21.4624 2.00000 12 -21.3663 2.00000 13 -21.0457 2.00000 14 -20.9386 2.00000 15 -20.8476 2.00000 16 -20.8454 2.00000 17 -20.8137 2.00000 18 -20.8079 2.00000 19 -20.8051 2.00000 20 -20.6432 2.00000 21 -20.6349 2.00000 22 -20.0972 2.00000 23 -16.0898 2.00000 24 -11.8618 2.00000 25 -11.8481 2.00000 26 -11.3444 2.00000 27 -11.2322 2.00000 28 -11.0992 2.00000 29 -10.9914 2.00000 30 -10.8803 2.00000 31 -10.8468 2.00000 32 -10.8218 2.00000 33 -10.7508 2.00000 34 -10.6215 2.00000 35 -10.5762 2.00000 36 -10.3925 2.00000 37 -10.3513 2.00000 38 -10.3286 2.00000 39 -10.3018 2.00000 40 -9.8918 2.00000 41 -9.8220 2.00000 42 -9.7603 2.00000 43 -9.6457 2.00000 44 -9.6165 2.00000 45 -9.5432 2.00000 46 -9.4650 2.00000 47 -9.4267 2.00000 48 -9.3802 2.00000 49 -9.3776 2.00000 50 -8.7875 2.00000 51 -8.7021 2.00000 52 -8.6974 2.00000 53 -8.4801 2.00000 54 -8.4694 2.00000 55 -8.4045 2.00000 56 -8.2907 2.00000 57 -8.1251 2.00000 58 -8.0122 2.00000 59 -7.8790 2.00000 60 -7.5565 2.00000 61 -7.5348 2.00000 62 -7.5087 2.00000 63 -7.4698 2.00000 64 -7.3983 2.00000 65 -7.3932 2.00000 66 -7.1911 2.00000 67 -7.0806 2.00000 68 -6.9456 2.00000 69 -6.9095 2.00000 70 -6.8840 2.00000 71 -6.7031 2.00000 72 -6.6756 2.00000 73 -6.5733 2.00000 74 -6.4815 2.00000 75 -6.4043 2.00000 76 -6.1627 2.00000 77 -6.0946 2.00000 78 -6.0282 2.00000 79 -5.9659 2.00000 80 -5.9360 2.00000 81 -5.9125 2.00000 82 -5.8577 2.00000 83 -5.8433 2.00000 84 -5.7344 2.00000 85 -5.6505 2.00000 86 -5.6461 2.00000 87 -5.6076 2.00000 88 -5.4655 2.00000 89 -5.4552 2.00000 90 -5.4374 2.00000 91 -5.3633 2.00000 92 -5.3592 2.00000 93 -5.3423 2.00000 94 -5.2753 2.00000 95 -5.2231 2.00000 96 -5.2021 2.00000 97 -5.1852 2.00000 98 -5.0932 2.00000 99 -5.0359 2.00000 100 -5.0235 2.00000 101 -4.9762 2.00000 102 -4.9424 2.00000 103 -4.9248 2.00000 104 -4.9004 2.00000 105 -4.8790 2.00000 106 -4.8134 2.00000 107 -4.7039 2.00000 108 -4.6823 2.00000 109 -4.6221 2.00000 110 -4.6030 2.00000 111 -4.5913 2.00000 112 -4.5264 2.00000 113 -4.5083 2.00000 114 -4.4626 2.00000 115 -4.4143 2.00000 116 -4.3370 2.00000 117 -4.3112 2.00000 118 -4.2707 2.00000 119 -4.2363 2.00000 120 -4.1093 2.00000 121 -4.0994 2.00000 122 -3.9942 2.00000 123 -3.9772 2.00000 124 -3.9403 2.00000 125 -3.9271 2.00000 126 -3.8509 2.00000 127 -3.8433 2.00000 128 -3.7011 2.00000 129 -3.6763 2.00000 130 -3.6148 2.00000 131 -3.4628 2.00000 132 -3.4363 2.00000 133 -3.3828 2.00000 134 -3.3583 2.00000 135 -3.2832 2.00000 136 -3.2621 2.00000 137 -3.1198 2.00000 138 -3.1077 2.00000 139 -3.0964 2.00000 140 -3.0528 2.00000 141 -2.9372 2.00000 142 -2.9007 2.00000 143 -2.7602 2.00000 144 -2.6717 2.00000 145 -2.6515 2.00000 146 -2.3430 2.00000 147 -2.3356 2.00000 148 -2.2658 2.00000 149 -2.2533 2.00000 150 -2.2296 2.00000 151 -2.2049 2.00000 152 -2.1709 2.00000 153 -2.0484 2.00000 154 -2.0426 2.00000 155 -1.9445 2.00000 156 -1.9123 2.00000 157 -1.8801 2.00000 158 -1.8644 2.00000 159 -1.7369 2.00000 160 -1.7257 2.00000 161 -1.6532 2.00000 162 -1.0811 2.05889 163 -0.9641 1.69845 164 -0.8568 0.87623 165 0.3610 -0.00000 166 0.3720 -0.00000 167 0.8284 -0.00000 168 0.8297 -0.00000 169 1.5278 -0.00000 170 1.5438 -0.00000 171 1.5834 -0.00000 172 1.6028 -0.00000 173 1.6265 -0.00000 174 1.6454 -0.00000 175 1.7730 -0.00000 176 1.7829 -0.00000 177 1.9643 -0.00000 178 1.9797 -0.00000 179 2.1774 -0.00000 180 2.1993 -0.00000 181 2.2400 -0.00000 182 2.2486 -0.00000 183 2.3430 -0.00000 184 2.3562 -0.00000 185 2.3662 -0.00000 186 2.3793 -0.00000 187 2.3846 -0.00000 188 2.3949 -0.00000 189 2.5754 -0.00000 190 2.5915 -0.00000 191 2.6211 -0.00000 192 2.6518 -0.00000 193 2.7943 -0.00000 194 2.8194 -0.00000 195 3.3092 -0.00000 196 3.3166 -0.00000 197 3.3978 -0.00000 198 3.4104 -0.00000 199 3.4763 -0.00000 200 3.4791 -0.00000 201 3.5077 -0.00000 202 3.5115 -0.00000 203 3.5684 -0.00000 204 3.6243 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.5044 2.00000 2 -25.1702 2.00000 3 -24.6192 2.00000 4 -24.5834 2.00000 5 -21.6804 2.00000 6 -21.6715 2.00000 7 -21.6505 2.00000 8 -21.5223 2.00000 9 -21.3716 2.00000 10 -21.1659 2.00000 11 -21.1653 2.00000 12 -21.1646 2.00000 13 -21.1599 2.00000 14 -21.0966 2.00000 15 -21.0461 2.00000 16 -21.0056 2.00000 17 -20.9370 2.00000 18 -20.8115 2.00000 19 -20.7045 2.00000 20 -20.6869 2.00000 21 -20.4787 2.00000 22 -20.0973 2.00000 23 -16.0904 2.00000 24 -12.1294 2.00000 25 -12.1087 2.00000 26 -11.5389 2.00000 27 -11.4814 2.00000 28 -11.0357 2.00000 29 -10.8553 2.00000 30 -10.6945 2.00000 31 -10.5428 2.00000 32 -10.3636 2.00000 33 -10.3464 2.00000 34 -10.3263 2.00000 35 -10.2523 2.00000 36 -10.2102 2.00000 37 -10.1900 2.00000 38 -10.1556 2.00000 39 -10.1210 2.00000 40 -10.0744 2.00000 41 -10.0624 2.00000 42 -9.7786 2.00000 43 -9.7586 2.00000 44 -9.6841 2.00000 45 -9.6677 2.00000 46 -9.5811 2.00000 47 -9.4339 2.00000 48 -9.2912 2.00000 49 -9.2717 2.00000 50 -8.9000 2.00000 51 -8.8226 2.00000 52 -8.7921 2.00000 53 -8.7753 2.00000 54 -8.4890 2.00000 55 -8.3515 2.00000 56 -8.2634 2.00000 57 -8.2571 2.00000 58 -8.0637 2.00000 59 -7.9442 2.00000 60 -7.7673 2.00000 61 -7.7404 2.00000 62 -7.5809 2.00000 63 -7.5208 2.00000 64 -7.1947 2.00000 65 -7.1310 2.00000 66 -7.0331 2.00000 67 -6.9977 2.00000 68 -6.9672 2.00000 69 -6.8978 2.00000 70 -6.8541 2.00000 71 -6.8498 2.00000 72 -6.8399 2.00000 73 -6.8218 2.00000 74 -6.7995 2.00000 75 -6.7460 2.00000 76 -6.6365 2.00000 77 -6.5805 2.00000 78 -6.4207 2.00000 79 -6.3777 2.00000 80 -6.2154 2.00000 81 -6.1544 2.00000 82 -6.0515 2.00000 83 -5.9349 2.00000 84 -5.8730 2.00000 85 -5.7861 2.00000 86 -5.7061 2.00000 87 -5.6687 2.00000 88 -5.6266 2.00000 89 -5.4537 2.00000 90 -5.4357 2.00000 91 -5.4296 2.00000 92 -5.4149 2.00000 93 -5.4001 2.00000 94 -5.3818 2.00000 95 -5.3439 2.00000 96 -5.3342 2.00000 97 -5.1859 2.00000 98 -5.1491 2.00000 99 -5.1064 2.00000 100 -5.0256 2.00000 101 -4.9747 2.00000 102 -4.9159 2.00000 103 -4.8608 2.00000 104 -4.7760 2.00000 105 -4.7759 2.00000 106 -4.7186 2.00000 107 -4.6745 2.00000 108 -4.6525 2.00000 109 -4.6027 2.00000 110 -4.5548 2.00000 111 -4.5206 2.00000 112 -4.5114 2.00000 113 -4.4681 2.00000 114 -4.4370 2.00000 115 -4.3979 2.00000 116 -4.3533 2.00000 117 -4.3323 2.00000 118 -4.2673 2.00000 119 -4.2127 2.00000 120 -4.1041 2.00000 121 -4.0185 2.00000 122 -3.6761 2.00000 123 -3.6504 2.00000 124 -3.6284 2.00000 125 -3.5920 2.00000 126 -3.5824 2.00000 127 -3.4913 2.00000 128 -3.4598 2.00000 129 -3.4497 2.00000 130 -3.4425 2.00000 131 -3.4295 2.00000 132 -3.4005 2.00000 133 -3.1816 2.00000 134 -3.1645 2.00000 135 -2.9915 2.00000 136 -2.9669 2.00000 137 -2.8615 2.00000 138 -2.8247 2.00000 139 -2.7391 2.00000 140 -2.7150 2.00000 141 -2.6945 2.00000 142 -2.6619 2.00000 143 -2.6394 2.00000 144 -2.2882 2.00000 145 -2.2667 2.00000 146 -2.2445 2.00000 147 -2.2243 2.00000 148 -2.2079 2.00000 149 -2.0945 2.00000 150 -2.0703 2.00000 151 -1.9991 2.00000 152 -1.9935 2.00000 153 -1.6959 2.00000 154 -1.6905 2.00000 155 -1.6552 2.00000 156 -1.6119 2.00000 157 -1.5845 2.00001 158 -1.2591 2.01941 159 -1.2481 2.02287 160 -1.0938 2.06635 161 -1.0816 2.05926 162 -0.9997 1.87545 163 -0.9427 1.56284 164 -0.8473 0.79756 165 0.3346 -0.00000 166 0.3933 -0.00000 167 0.9413 -0.00000 168 0.9519 -0.00000 169 0.9762 -0.00000 170 0.9786 -0.00000 171 1.0310 -0.00000 172 1.0631 -0.00000 173 1.0711 -0.00000 174 1.0815 -0.00000 175 1.0979 -0.00000 176 1.1129 -0.00000 177 1.1452 -0.00000 178 1.2001 -0.00000 179 1.4943 -0.00000 180 1.5059 -0.00000 181 1.6350 -0.00000 182 1.6924 -0.00000 183 1.7376 -0.00000 184 1.7891 -0.00000 185 1.8332 -0.00000 186 1.8641 -0.00000 187 1.9579 -0.00000 188 1.9836 -0.00000 189 2.0700 -0.00000 190 2.1016 -0.00000 191 2.3224 -0.00000 192 2.4419 -0.00000 193 2.4524 -0.00000 194 2.4712 -0.00000 195 2.5322 -0.00000 196 2.5379 -0.00000 197 2.5943 -0.00000 198 2.6371 -0.00000 199 2.8714 -0.00000 200 2.9486 -0.00000 201 3.0581 -0.00000 202 3.1115 -0.00000 203 3.1406 -0.00000 204 3.1707 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.5041 2.00000 2 -25.1704 2.00000 3 -24.6201 2.00000 4 -24.5827 2.00000 5 -21.5276 2.00000 6 -21.5248 2.00000 7 -21.5222 2.00000 8 -21.5215 2.00000 9 -21.5198 2.00000 10 -21.4911 2.00000 11 -21.4615 2.00000 12 -21.3683 2.00000 13 -21.0466 2.00000 14 -20.9384 2.00000 15 -20.8334 2.00000 16 -20.8316 2.00000 17 -20.8211 2.00000 18 -20.8174 2.00000 19 -20.8113 2.00000 20 -20.6442 2.00000 21 -20.6351 2.00000 22 -20.0975 2.00000 23 -16.0899 2.00000 24 -11.6348 2.00000 25 -11.6195 2.00000 26 -11.6109 2.00000 27 -11.5959 2.00000 28 -11.2447 2.00000 29 -11.0869 2.00000 30 -11.0584 2.00000 31 -11.0267 2.00000 32 -10.7359 2.00000 33 -10.6032 2.00000 34 -10.5083 2.00000 35 -10.4630 2.00000 36 -10.1894 2.00000 37 -10.0907 2.00000 38 -9.9001 2.00000 39 -9.8829 2.00000 40 -9.8529 2.00000 41 -9.8511 2.00000 42 -9.8483 2.00000 43 -9.8371 2.00000 44 -9.6188 2.00000 45 -9.5357 2.00000 46 -9.5256 2.00000 47 -9.4521 2.00000 48 -9.3934 2.00000 49 -9.3807 2.00000 50 -9.3604 2.00000 51 -9.3248 2.00000 52 -8.7594 2.00000 53 -8.3210 2.00000 54 -8.2419 2.00000 55 -8.2202 2.00000 56 -8.2151 2.00000 57 -8.2088 2.00000 58 -8.1888 2.00000 59 -8.0253 2.00000 60 -7.8728 2.00000 61 -7.6907 2.00000 62 -7.2326 2.00000 63 -7.1292 2.00000 64 -7.0723 2.00000 65 -7.0326 2.00000 66 -6.9917 2.00000 67 -6.9790 2.00000 68 -6.9106 2.00000 69 -6.8685 2.00000 70 -6.8506 2.00000 71 -6.7981 2.00000 72 -6.7872 2.00000 73 -6.6863 2.00000 74 -6.5183 2.00000 75 -6.4792 2.00000 76 -6.4611 2.00000 77 -6.4182 2.00000 78 -6.1458 2.00000 79 -6.0410 2.00000 80 -5.9700 2.00000 81 -5.9427 2.00000 82 -5.9011 2.00000 83 -5.7799 2.00000 84 -5.7547 2.00000 85 -5.6822 2.00000 86 -5.6629 2.00000 87 -5.5862 2.00000 88 -5.5286 2.00000 89 -5.4548 2.00000 90 -5.4299 2.00000 91 -5.3542 2.00000 92 -5.2934 2.00000 93 -5.2666 2.00000 94 -5.2077 2.00000 95 -5.1995 2.00000 96 -5.1425 2.00000 97 -5.1362 2.00000 98 -5.1237 2.00000 99 -5.0916 2.00000 100 -5.0797 2.00000 101 -5.0568 2.00000 102 -5.0146 2.00000 103 -4.9668 2.00000 104 -4.9310 2.00000 105 -4.8170 2.00000 106 -4.7660 2.00000 107 -4.7120 2.00000 108 -4.6168 2.00000 109 -4.4873 2.00000 110 -4.4245 2.00000 111 -4.3455 2.00000 112 -4.3310 2.00000 113 -4.3264 2.00000 114 -4.3212 2.00000 115 -4.2829 2.00000 116 -4.2158 2.00000 117 -4.1742 2.00000 118 -4.1129 2.00000 119 -4.0947 2.00000 120 -4.0852 2.00000 121 -4.0742 2.00000 122 -4.0374 2.00000 123 -4.0328 2.00000 124 -4.0121 2.00000 125 -4.0049 2.00000 126 -3.8778 2.00000 127 -3.8526 2.00000 128 -3.8242 2.00000 129 -3.7932 2.00000 130 -3.6639 2.00000 131 -3.6482 2.00000 132 -3.6249 2.00000 133 -3.5851 2.00000 134 -3.5711 2.00000 135 -3.3250 2.00000 136 -3.2867 2.00000 137 -3.2734 2.00000 138 -3.2448 2.00000 139 -2.9675 2.00000 140 -2.9540 2.00000 141 -2.8989 2.00000 142 -2.8929 2.00000 143 -2.7639 2.00000 144 -2.5446 2.00000 145 -2.4934 2.00000 146 -2.4679 2.00000 147 -2.4551 2.00000 148 -2.4230 2.00000 149 -2.4201 2.00000 150 -2.4143 2.00000 151 -2.3965 2.00000 152 -2.2612 2.00000 153 -1.9714 2.00000 154 -1.9287 2.00000 155 -1.8496 2.00000 156 -1.8464 2.00000 157 -1.7762 2.00000 158 -1.7415 2.00000 159 -1.7316 2.00000 160 -1.7034 2.00000 161 -1.6487 2.00000 162 -1.0815 2.05916 163 -0.9633 1.69376 164 -0.8566 0.87493 165 1.1372 -0.00000 166 1.1391 -0.00000 167 1.1490 -0.00000 168 1.1542 -0.00000 169 1.2165 -0.00000 170 1.2236 -0.00000 171 1.2413 -0.00000 172 1.2630 -0.00000 173 1.3075 -0.00000 174 1.3188 -0.00000 175 1.3664 -0.00000 176 1.3713 -0.00000 177 1.7446 -0.00000 178 1.7471 -0.00000 179 1.7700 -0.00000 180 1.7833 -0.00000 181 2.1159 -0.00000 182 2.1224 -0.00000 183 2.1376 -0.00000 184 2.1399 -0.00000 185 2.6541 -0.00000 186 2.6575 -0.00000 187 2.6720 -0.00000 188 2.6967 -0.00000 189 2.7284 -0.00000 190 2.7539 -0.00000 191 2.8389 -0.00000 192 2.9129 -0.00000 193 3.1182 -0.00000 194 3.1254 -0.00000 195 3.1402 -0.00000 196 3.1472 -0.00000 197 3.3055 -0.00000 198 3.3160 -0.00000 199 3.3216 -0.00000 200 3.3443 -0.00000 201 3.7273 -0.00000 202 3.7351 -0.00000 203 3.7767 -0.00000 204 3.7968 -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 19.194 26.784 0.002 0.001 0.000 0.003 0.002 0.000 26.784 37.379 0.002 0.002 0.000 0.004 0.003 0.000 0.002 0.002 4.296 -0.000 -0.000 8.011 -0.001 -0.000 0.001 0.002 -0.000 4.296 -0.000 -0.001 8.011 -0.000 0.000 0.000 -0.000 -0.000 4.296 -0.000 -0.000 8.011 0.003 0.004 8.011 -0.001 -0.000 14.948 -0.001 -0.000 0.002 0.003 -0.001 8.011 -0.000 -0.001 14.948 -0.000 0.000 0.000 -0.000 -0.000 8.011 -0.000 -0.000 14.948 total augmentation occupancy for first ion, spin component: 1 5.540 -2.068 -0.002 0.021 -0.004 0.004 -0.005 0.002 -2.068 0.886 -0.017 -0.028 0.002 0.002 0.006 -0.001 -0.002 -0.017 2.986 0.006 0.008 -0.668 0.003 -0.003 0.021 -0.028 0.006 2.899 0.005 0.003 -0.650 -0.002 -0.004 0.002 0.008 0.005 2.869 -0.003 -0.001 -0.637 0.004 0.002 -0.668 0.003 -0.003 0.158 -0.002 0.001 -0.005 0.006 0.003 -0.650 -0.001 -0.002 0.153 0.000 0.002 -0.001 -0.003 -0.002 -0.637 0.001 0.000 0.150 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 28553.26963-33994.28099 28131.82729 117.18960 -97.19563 -16.43756 Hartree 33001.09902-27707.81325 32064.03187 80.83990 -59.27901 -13.92818 E(xc) -1328.20374 -1329.57647 -1327.54968 0.15875 -0.03840 -0.16545 Local -65818.31861 57442.73426-64423.53781 -204.95038 147.46806 23.02321 n-local 891.97984 914.51167 910.48031 -0.76891 -1.15641 2.81793 augment -22.70039 -21.73622 -24.16999 0.61075 0.68708 1.90757 Kinetic 4576.64999 4534.12423 4510.15889 6.40775 6.70579 1.04517 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.6676105 -17.4801209 -14.2024688 -0.5125458 -2.8085303 -1.7373191 in kB -1.2703143 -13.3156078 -10.8188328 -0.3904354 -2.1394181 -1.3234153 external PRESSURE = -8.4682516 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.277E+00 0.142E+03 0.272E+01 0.247E+00 -.142E+03 -.318E+01 0.287E-01 0.576E+00 0.453E+00 0.595E-05 0.117E-02 -.196E-05 0.501E-01 0.828E+02 -.227E+01 -.710E-01 -.831E+02 0.195E+01 0.173E-01 0.262E+00 0.340E+00 0.229E-04 -.131E-03 -.770E-04 -.223E+00 0.142E+03 -.221E+01 0.190E+00 -.142E+03 0.271E+01 0.357E-01 0.492E+00 -.495E+00 0.201E-05 0.119E-02 -.497E-04 0.354E+00 0.879E+02 -.830E+00 -.387E+00 -.876E+02 0.741E+00 0.253E-01 -.386E+00 0.753E-01 0.763E-05 -.876E-04 -.213E-05 0.480E+01 -.339E+02 0.572E+02 -.382E+01 0.345E+02 -.589E+02 -.941E+00 -.893E+00 0.138E+01 0.136E-03 -.395E-02 -.348E-03 0.117E+02 -.401E+02 -.319E+02 -.119E+02 0.390E+02 0.338E+02 0.179E+00 0.109E+01 -.179E+01 -.206E-04 -.368E-02 0.107E-03 -.285E+00 0.289E+02 0.462E+00 0.319E+00 -.281E+02 -.124E+01 -.398E-01 -.776E+00 0.758E+00 0.159E-04 -.194E-02 0.138E-03 -.278E+01 0.210E+03 0.518E+02 0.279E+01 -.209E+03 -.533E+02 -.508E-02 -.106E+01 0.151E+01 -.242E-05 0.215E-02 -.938E-04 0.176E+01 0.286E+02 -.651E+00 -.167E+01 -.279E+02 0.136E+01 -.900E-01 -.683E+00 -.702E+00 0.229E-05 -.179E-02 0.793E-04 -.282E+01 0.211E+03 -.503E+02 0.282E+01 -.210E+03 0.517E+02 -.400E-02 -.128E+01 -.148E+01 0.533E-05 0.203E-02 -.252E-03 -.443E+02 -.314E+03 0.280E+02 0.432E+02 0.317E+03 -.262E+02 -.633E+00 -.199E+01 0.470E-01 -.237E-02 -.738E-02 -.426E-03 -.342E+00 0.141E+03 0.296E+01 0.318E+00 -.141E+03 -.329E+01 0.278E-01 0.246E+00 0.326E+00 0.904E-05 0.127E-02 0.248E-05 -.457E+00 0.875E+02 0.106E+01 0.414E+00 -.871E+02 -.974E+00 0.338E-01 -.407E+00 -.738E-01 0.754E-05 -.187E-03 -.136E-05 -.160E+00 0.140E+03 -.374E+01 0.135E+00 -.140E+03 0.398E+01 0.304E-01 0.410E+00 -.230E+00 0.437E-05 0.125E-02 0.611E-04 0.203E+00 0.814E+02 0.226E+01 -.200E+00 -.818E+02 -.187E+01 -.269E-02 0.366E+00 -.401E+00 0.142E-05 -.238E-03 0.608E-04 -.232E+01 -.370E+02 0.345E+02 0.268E+01 0.361E+02 -.360E+02 -.350E+00 0.879E+00 0.148E+01 0.443E-04 -.351E-02 0.230E-03 0.691E+01 -.780E+01 -.477E+02 -.758E+01 0.943E+01 0.494E+02 0.438E+00 -.330E+01 -.728E+00 -.383E-04 -.374E-02 0.768E-04 0.514E+00 0.251E+02 0.201E+01 -.366E+00 -.244E+02 -.241E+01 -.149E+00 -.779E+00 0.386E+00 0.379E-04 -.201E-02 -.136E-03 -.277E+01 0.212E+03 0.506E+02 0.278E+01 -.211E+03 -.521E+02 -.375E-02 -.133E+01 0.149E+01 -.344E-05 0.194E-02 0.198E-03 0.164E+01 0.247E+02 -.243E+01 -.176E+01 -.239E+02 0.284E+01 0.107E+00 -.833E+00 -.382E+00 -.652E-06 -.217E-02 -.749E-04 -.279E+01 0.210E+03 -.522E+02 0.279E+01 -.209E+03 0.537E+02 0.511E-02 -.107E+01 -.158E+01 0.244E-05 0.207E-02 0.141E-03 -.141E+00 0.142E+03 0.268E+01 0.136E+00 -.142E+03 -.315E+01 0.631E-02 0.559E+00 0.474E+00 -.594E-05 0.117E-02 0.114E-05 0.473E-01 0.845E+02 -.181E+01 -.618E-02 -.847E+02 0.152E+01 -.349E-01 0.261E+00 0.296E+00 -.236E-04 -.115E-03 -.753E-04 -.286E+00 0.142E+03 -.230E+01 0.258E+00 -.142E+03 0.278E+01 0.245E-01 0.506E+00 -.468E+00 -.204E-05 0.118E-02 -.543E-04 -.368E+00 0.878E+02 -.439E+00 0.388E+00 -.874E+02 0.392E+00 -.235E-01 -.465E+00 0.394E-01 -.715E-05 -.103E-03 -.941E-05 -.774E+01 -.374E+01 0.575E+02 0.786E+01 0.333E+01 -.599E+02 -.121E+00 -.268E-01 0.194E+01 -.130E-03 -.399E-02 -.365E-03 -.666E+01 -.498E+02 -.399E+02 0.660E+01 0.487E+02 0.417E+02 0.103E+00 0.886E+00 -.175E+01 0.167E-04 -.389E-02 0.539E-05 0.212E+00 0.309E+02 0.408E+00 -.288E+00 -.300E+02 -.130E+01 0.734E-01 -.892E+00 0.873E+00 -.113E-04 -.194E-02 0.147E-03 -.287E+01 0.210E+03 0.517E+02 0.285E+01 -.209E+03 -.532E+02 0.239E-01 -.109E+01 0.150E+01 -.902E-06 0.215E-02 -.942E-04 -.823E+00 0.268E+02 -.279E+01 0.943E+00 -.263E+02 0.342E+01 -.127E+00 -.501E+00 -.612E+00 -.583E-05 -.182E-02 0.639E-04 -.275E+01 0.211E+03 -.503E+02 0.276E+01 -.210E+03 0.518E+02 -.703E-02 -.126E+01 -.147E+01 -.786E-05 0.202E-02 -.251E-03 -.158E+00 0.142E+03 0.290E+01 0.135E+00 -.142E+03 -.322E+01 0.263E-01 0.267E+00 0.324E+00 -.848E-05 0.128E-02 0.331E-05 0.296E+00 0.877E+02 0.108E+01 -.266E+00 -.873E+02 -.976E+00 -.235E-01 -.371E+00 -.865E-01 -.604E-05 -.189E-03 -.404E-05 -.272E+00 0.140E+03 -.344E+01 0.260E+00 -.141E+03 0.372E+01 0.177E-01 0.365E+00 -.272E+00 -.559E-05 0.125E-02 0.652E-04 -.190E+00 0.827E+02 0.219E+01 0.217E+00 -.831E+02 -.179E+01 -.340E-01 0.356E+00 -.407E+00 -.255E-05 -.223E-03 0.633E-04 0.998E+01 -.335E+02 0.343E+02 -.103E+02 0.324E+02 -.358E+02 0.250E+00 0.976E+00 0.136E+01 -.164E-04 -.350E-02 0.270E-03 -.609E+01 -.106E+01 -.473E+02 0.607E+01 0.642E+00 0.499E+02 0.180E-01 0.331E+00 -.244E+01 0.300E-04 -.382E-02 0.153E-03 0.104E+00 0.308E+02 0.494E+00 -.120E+00 -.302E+02 -.808E+00 0.238E-01 -.593E+00 0.321E+00 -.371E-04 -.201E-02 -.144E-03 -.280E+01 0.212E+03 0.505E+02 0.280E+01 -.211E+03 -.520E+02 -.123E-02 -.134E+01 0.149E+01 0.155E-05 0.193E-02 0.193E-03 -.209E+01 0.276E+02 -.591E+00 0.205E+01 -.271E+02 0.823E+00 0.353E-01 -.531E+00 -.210E+00 0.263E-05 -.219E-02 -.505E-04 -.280E+01 0.210E+03 -.522E+02 0.280E+01 -.209E+03 0.537E+02 0.444E-02 -.108E+01 -.154E+01 -.687E-05 0.205E-02 0.139E-03 0.122E+02 -.345E+03 -.281E+02 -.144E+02 0.345E+03 0.267E+02 0.265E+01 -.701E+00 0.166E+01 0.513E-03 -.563E-02 0.259E-02 -.151E+02 -.181E+03 0.127E+02 0.118E+02 0.175E+03 0.797E+01 0.393E+01 0.657E+01 -.207E+02 -.762E-03 -.833E-02 -.604E-03 0.592E+00 -.447E+03 -.597E+01 0.216E+02 0.468E+03 0.125E+02 -.222E+02 -.211E+02 -.654E+01 -.922E-04 -.663E-02 0.731E-04 0.258E+02 0.622E+03 0.503E+02 -.494E+02 -.643E+03 -.566E+02 0.236E+02 0.211E+02 0.632E+01 0.199E-04 0.400E-02 -.108E-03 0.261E+02 0.624E+03 -.500E+02 -.500E+02 -.645E+03 0.565E+02 0.238E+02 0.210E+02 -.652E+01 0.170E-06 0.325E-02 -.419E-03 -.389E+01 -.433E+03 0.938E+01 0.261E+02 0.454E+03 -.160E+02 -.222E+02 -.212E+02 0.662E+01 0.387E-04 -.588E-02 0.284E-03 -.169E+02 -.353E+03 -.851E+02 0.422E+02 0.355E+03 0.867E+02 -.239E+02 -.183E+01 -.188E+01 -.208E-03 -.641E-02 0.374E-03 0.262E+02 0.623E+03 0.505E+02 -.501E+02 -.645E+03 -.569E+02 0.238E+02 0.210E+02 0.642E+01 -.291E-05 0.303E-02 0.977E-04 0.259E+02 0.618E+03 -.504E+02 -.496E+02 -.639E+03 0.563E+02 0.237E+02 0.206E+02 -.593E+01 0.265E-04 0.386E-02 0.421E-03 0.424E+02 -.318E+03 0.502E+02 -.705E+02 0.319E+03 -.304E+02 0.279E+02 -.412E+00 -.195E+02 0.697E-03 -.787E-02 -.556E-03 -.454E+02 -.442E+03 -.252E+02 0.681E+02 0.463E+03 0.299E+02 -.227E+02 -.200E+02 -.467E+01 -.885E-05 -.682E-02 -.211E-03 0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.236E+02 0.211E+02 0.622E+01 -.104E-04 0.403E-02 -.117E-03 0.261E+02 0.623E+03 -.500E+02 -.499E+02 -.644E+03 0.565E+02 0.238E+02 0.211E+02 -.650E+01 -.307E-04 0.323E-02 -.417E-03 -.437E+02 -.451E+03 0.555E+01 0.655E+02 0.473E+03 -.122E+02 -.219E+02 -.216E+02 0.667E+01 0.977E-04 -.596E-02 0.245E-03 -.968E+00 -.203E+03 -.140E+02 -.678E+00 0.199E+03 -.279E+01 0.159E+01 0.445E+01 0.167E+02 0.273E-03 -.740E-02 0.939E-03 0.260E+02 0.624E+03 0.507E+02 -.498E+02 -.645E+03 -.571E+02 0.238E+02 0.211E+02 0.646E+01 -.273E-04 0.307E-02 0.964E-04 0.260E+02 0.619E+03 -.505E+02 -.496E+02 -.640E+03 0.565E+02 0.236E+02 0.208E+02 -.598E+01 -.193E-04 0.384E-02 0.419E-03 0.405E+02 -.863E+02 0.309E+02 -.456E+02 0.872E+02 -.354E+02 0.512E+01 -.940E+00 0.448E+01 0.110E-04 -.107E-02 0.101E-04 -.412E+02 0.109E+03 -.309E+02 0.464E+02 -.110E+03 0.355E+02 -.527E+01 0.814E+00 -.467E+01 -.278E-04 0.692E-03 -.587E-05 -.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.865E+00 0.470E+01 -.219E-04 0.544E-03 -.280E-04 0.407E+02 -.850E+02 -.290E+02 -.457E+02 0.861E+02 0.334E+02 0.503E+01 -.103E+01 -.443E+01 0.495E-04 -.104E-02 -.285E-04 0.373E+02 -.132E+03 0.800E+01 -.431E+02 0.140E+03 -.125E+02 0.467E+01 -.739E+01 0.381E+01 -.124E-04 -.111E-02 0.105E-03 -.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.852E+00 -.471E+01 -.264E-04 0.537E-03 -.377E-04 -.412E+02 0.109E+03 0.304E+02 0.464E+02 -.110E+03 -.350E+02 -.527E+01 0.862E+00 0.465E+01 -.227E-04 0.680E-03 0.664E-04 -.363E+02 -.118E+03 0.192E+02 0.421E+02 0.124E+03 -.191E+02 -.565E+01 -.593E+01 -.173E+00 0.741E-04 -.137E-02 -.473E-04 0.381E+02 -.834E+02 0.285E+02 -.433E+02 0.844E+02 -.329E+02 0.521E+01 -.994E+00 0.434E+01 -.132E-04 -.108E-02 -.381E-04 -.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.821E+00 -.468E+01 -.291E-04 0.686E-03 -.524E-05 -.415E+02 0.110E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.861E+00 0.470E+01 -.275E-04 0.543E-03 -.289E-04 0.337E+02 -.843E+02 -.330E+02 -.385E+02 0.853E+02 0.373E+02 0.493E+01 -.914E+00 -.439E+01 0.485E-04 -.104E-02 -.278E-04 -.416E+02 0.110E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.857E+00 -.470E+01 -.233E-04 0.531E-03 -.353E-04 -.412E+02 0.109E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.833E+00 0.466E+01 -.363E-04 0.680E-03 0.709E-04 0.200E+02 -.113E+03 -.288E+02 -.205E+02 0.115E+03 0.291E+02 0.146E+00 -.161E+01 -.131E+00 -.157E-02 -.138E-02 0.248E-02 0.252E+02 -.466E+03 -.473E+02 -.292E+02 0.474E+03 0.495E+02 0.384E+01 -.776E+01 -.186E+01 -.368E-02 -.121E-01 0.595E-02 -.219E+03 -.756E+03 -.673E+02 0.262E+03 0.771E+03 0.609E+02 -.429E+02 -.143E+02 0.637E+01 0.271E-02 -.832E-02 0.354E-02 0.830E+01 -.762E+03 0.366E+03 -.918E+01 0.787E+03 -.414E+03 0.156E+01 -.248E+02 0.459E+02 -.461E-02 -.108E-01 -.486E-02 0.521E+02 -.783E+03 -.334E+03 -.630E+02 0.801E+03 0.378E+03 0.108E+02 -.173E+02 -.440E+02 0.129E-03 -.642E-02 0.288E-02 0.215E+03 -.736E+03 0.167E+02 -.251E+03 0.749E+03 -.711E+01 0.361E+02 -.125E+02 -.943E+01 -.186E-02 -.849E-02 0.239E-03 0.792E+02 -.816E+03 -.119E+03 -.804E+02 0.831E+03 0.120E+03 0.123E+01 -.165E+02 -.995E+00 -.578E-02 0.656E-02 0.976E-02 -.180E+03 -.822E+03 0.246E+03 0.184E+03 0.828E+03 -.251E+03 -.357E+01 -.592E+01 0.390E+01 0.163E-02 -.412E-02 -.223E-02 ----------------------------------------------------------------------------------------------- -.962E+02 0.334E+02 0.182E+02 -.568E-13 0.136E-11 -.853E-13 0.963E+02 -.333E+02 -.181E+02 -.149E-01 -.108E+00 0.205E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50187 7.78020 0.68249 -0.000879 -0.006763 -0.003020 6.50544 9.75478 4.81700 -0.003831 0.006278 0.016248 0.75346 7.77745 2.09045 0.002544 -0.006264 0.001874 0.75634 9.70456 3.44527 -0.007592 0.004061 -0.014340 6.56188 13.71745 4.73287 0.036710 -0.290704 -0.271429 0.79085 13.60871 3.32636 -0.011126 -0.033460 0.065064 6.50000 11.60957 0.71304 -0.005895 0.026643 -0.017871 6.47389 5.80802 4.79114 0.001404 -0.008174 0.007424 0.75945 11.60773 2.08738 0.005513 0.003178 0.007914 0.72601 5.79053 3.40306 0.002105 -0.015960 -0.009996 2.67212 16.61912 5.63743 -1.768733 0.291311 1.908269 6.50323 7.79343 6.11794 0.003917 0.002352 -0.000270 6.50785 9.71812 10.17544 -0.009326 0.013274 0.014229 0.75487 7.80782 7.51908 0.005366 0.000165 0.006182 0.76339 9.78914 8.80520 0.000728 0.006679 -0.009406 6.52186 13.60059 10.29399 0.001065 -0.066896 -0.070260 0.76958 13.71525 8.90198 -0.228550 -1.675154 1.009209 6.51705 11.75426 6.08874 -0.001899 -0.023583 -0.017902 6.47383 5.78904 10.21623 0.008331 -0.016241 0.007070 0.76471 11.77663 7.49843 -0.017001 -0.004145 0.025358 0.72700 5.81296 8.83239 0.004185 -0.015770 -0.016995 2.66941 7.77985 0.68334 0.000544 -0.004028 0.000896 2.67592 9.74334 4.81152 0.006016 0.009374 0.001555 4.58613 7.78097 2.08897 -0.003445 0.002034 0.004402 4.59290 9.70952 3.44357 -0.004065 0.004835 -0.008837 2.70472 13.65668 4.70658 0.002818 -0.442579 -0.403820 4.64089 13.66287 3.35902 0.041081 -0.240208 0.025996 2.68906 11.60550 0.72565 -0.003227 0.025002 -0.016162 2.64195 5.80249 4.79045 0.005326 -0.015710 0.000933 4.60211 11.63726 2.12075 -0.007440 -0.016581 0.016172 4.55814 5.79338 3.40213 0.004765 -0.014585 -0.005977 2.66880 7.78630 6.11728 0.002471 0.007656 0.002397 2.67947 9.71903 10.17918 0.005537 0.011106 0.015350 4.58567 7.79874 7.51423 0.005277 0.000967 0.005908 4.59352 9.77242 8.80323 -0.006613 -0.001673 -0.008589 2.68345 13.59438 10.31160 -0.043529 -0.049914 -0.085414 4.58696 13.67563 8.90843 -0.010962 -0.085719 0.146027 2.68239 11.73012 6.09498 0.007175 -0.014113 0.007465 2.64222 5.78898 10.21739 0.005094 -0.016824 0.006114 4.60049 11.75492 7.49636 -0.004496 0.011964 0.022169 4.55770 5.80827 8.83185 0.004716 -0.015271 -0.013991 4.59699 16.71502 8.02977 0.501437 -0.014912 0.300046 2.63906 14.97804 5.67411 0.677170 0.633524 -0.043011 0.86003 14.93157 2.28759 0.013069 0.012698 0.006546 2.55833 4.50320 5.86382 0.003204 0.022349 -0.004786 0.64129 4.48171 2.34117 -0.000804 0.017793 0.002179 2.77157 14.91728 0.50140 0.026932 0.020858 0.034901 0.86005 15.12562 8.22845 1.439775 0.418137 -0.192669 2.55780 4.48297 0.44519 0.000470 0.018884 -0.003842 0.64363 4.52653 7.74385 0.000806 0.017735 0.001874 6.54974 15.04232 5.69889 -0.183392 0.199117 0.256652 4.71769 14.93228 2.26493 -0.039608 0.135879 0.092361 6.38922 4.51128 5.86748 0.001808 0.021295 -0.006023 4.47516 4.48496 2.33962 -0.000843 0.021145 0.004813 6.60561 14.93102 0.47742 -0.006728 0.014828 0.034458 4.54441 15.07528 8.04997 -0.058664 0.098234 -0.103017 6.39058 4.48328 0.44441 -0.000678 0.021302 -0.003677 4.47381 4.51976 7.74600 0.000350 0.015593 0.002109 0.09422 15.03407 1.63696 -0.008231 0.002013 -0.004524 7.14963 4.42828 6.51994 0.000857 -0.009198 -0.002825 1.39970 4.39241 1.68904 0.001716 -0.008007 0.001312 2.00773 15.03285 1.15483 -0.001415 -0.002675 -0.017989 0.38043 15.83773 7.85470 -1.163378 1.345427 -0.670419 7.14832 4.39562 1.09788 0.001383 -0.009765 -0.004694 1.40522 4.43652 7.09369 -0.000125 -0.010246 0.002810 7.24244 15.73077 5.69969 0.149353 0.167556 -0.127252 3.93600 15.04302 1.63444 -0.031380 -0.000455 -0.037467 3.31755 4.41955 6.51714 0.003723 -0.009557 -0.002678 5.23314 4.39609 1.68670 0.001171 -0.007947 0.002933 5.84328 15.03217 1.13942 0.030526 0.013359 -0.042954 3.31666 4.39469 1.09710 -0.000850 -0.008094 -0.002658 5.23484 4.43390 7.09450 0.001394 -0.011312 0.002730 3.46269 18.66254 6.96725 -0.366501 0.568688 0.161358 3.56227 17.36773 6.86610 -0.130174 0.307101 0.413202 6.13649 17.10547 7.81858 0.061130 -0.021443 -0.051666 2.66252 17.25295 4.22748 0.665612 0.112255 -1.681890 4.24191 17.23912 9.49243 -0.091257 -0.012851 -0.008122 1.10561 16.90589 6.02857 -0.311679 -0.098402 0.136559 3.28138 20.06746 7.21117 -0.026887 -1.571668 0.108421 4.31653 18.85952 5.69064 0.816625 0.244204 -0.903051 ----------------------------------------------------------------------------------- total drift: 0.016886 -0.000978 0.049967 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -442.7052860945 eV energy without entropy= -442.6576025556 energy(sigma->0) = -442.68939158 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.724 0.926 0.061 1.711 3 0.724 0.925 0.057 1.707 4 0.723 0.932 0.062 1.718 5 0.704 0.929 0.171 1.804 6 0.709 0.928 0.151 1.789 7 0.726 0.940 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.724 10 0.706 0.916 0.149 1.771 11 0.632 0.965 0.493 2.090 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.723 0.921 0.060 1.704 16 0.713 0.921 0.151 1.785 17 0.703 0.944 0.213 1.860 18 0.726 0.919 0.056 1.701 19 0.706 0.917 0.149 1.772 20 0.726 0.918 0.055 1.699 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.712 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.718 26 0.705 0.928 0.172 1.805 27 0.709 0.924 0.153 1.786 28 0.725 0.940 0.059 1.725 29 0.706 0.915 0.148 1.770 30 0.726 0.934 0.058 1.719 31 0.706 0.916 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.712 0.921 0.152 1.786 37 0.705 0.912 0.168 1.785 38 0.725 0.923 0.056 1.704 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.055 1.699 41 0.706 0.915 0.149 1.770 42 0.629 0.958 0.488 2.074 43 1.241 2.968 0.006 4.214 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.230 3.029 0.009 4.267 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.242 2.955 0.010 4.206 52 1.246 2.940 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.248 2.934 0.009 4.191 56 1.236 2.972 0.005 4.214 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.156 0.007 0.001 0.163 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.092 0.003 0.000 0.095 74 0.992 2.133 0.008 3.132 75 1.473 3.754 0.005 5.232 76 1.476 3.763 0.007 5.246 77 1.475 3.749 0.006 5.229 78 1.470 3.759 0.005 5.233 79 1.487 3.614 0.001 5.102 80 1.500 3.590 0.002 5.092 -------------------------------------------------- tot 61.79 110.49 5.08 177.36 total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 847.542 User time (sec): 845.518 System time (sec): 2.024 Elapsed time (sec): 847.799 Maximum memory used (kb): 1592984. Average memory used (kb): N/A Minor page faults: 191679 Major page faults: 0 Voluntary context switches: 11025