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 23:37:44 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 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.098 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38 6 0.101 0.537 0.307- 44 1.69 26 2.34 9 2.35 5 2.35 7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.098 0.458 0.190- 4 2.34 6 2.35 7 2.35 28 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.332 0.656 0.516- 76 1.59 78 1.60 43 1.60 74 1.76 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37 14 0.099 0.309 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37 16 0.853 0.539 0.947- 55 1.69 17 2.34 37 2.35 7 2.36 17 0.107 0.541 0.827- 48 1.66 16 2.34 36 2.35 20 2.41 18 0.850 0.463 0.564- 20 2.36 40 2.37 2 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39 20 0.099 0.465 0.693- 38 2.36 18 2.36 15 2.37 17 2.41 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.064- 33 2.36 3 2.37 24 2.37 39 2.38 23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 1 2.37 22 2.37 31 2.39 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.352 0.537 0.430- 43 1.68 6 2.34 27 2.35 38 2.38 27 0.607 0.537 0.309- 52 1.69 5 2.35 26 2.35 30 2.36 28 0.352 0.458 0.069- 33 2.34 30 2.35 36 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.604 0.459 0.191- 25 2.34 28 2.35 7 2.35 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 15 2.35 35 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37 36 0.355 0.536 0.953- 47 1.69 37 2.34 17 2.35 28 2.35 37 0.601 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38 38 0.348 0.463 0.565- 20 2.36 40 2.36 23 2.37 26 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- 38 2.36 18 2.37 35 2.37 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.606 0.659 0.737- 75 1.59 77 1.59 56 1.60 74 1.76 43 0.345 0.593 0.513- 11 1.60 26 1.68 44 0.110 0.590 0.213- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.048- 62 1.01 36 1.69 48 0.131 0.599 0.756- 63 0.97 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.715- 65 1.00 21 1.69 51 0.851 0.593 0.528- 66 0.97 5 1.68 52 0.613 0.590 0.214- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.177 0.216- 69 1.00 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.591 0.596 0.742- 42 1.60 37 1.69 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.00 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.030 0.620 0.733- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.655- 50 1.00 66 0.935 0.621 0.514- 51 0.97 67 0.513 0.593 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.655- 58 1.00 73 0.412 0.757 0.671- 79 0.96 74 0.489 0.686 0.612- 80 1.46 11 1.76 42 1.76 75 0.804 0.676 0.718- 42 1.59 76 0.352 0.680 0.382- 11 1.59 77 0.535 0.686 0.859- 42 1.59 78 0.139 0.671 0.562- 11 1.60 79 0.407 0.794 0.687- 73 0.96 80 0.620 0.710 0.531- 74 1.46 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) 0.848851080 0.307689170 0.063581340 0.849222410 0.385151950 0.444258610 0.098813640 0.307422270 0.192731870 0.098246310 0.383689410 0.318130160 0.854689950 0.539753060 0.436545840 0.100992330 0.536520590 0.307332350 0.850135830 0.459491410 0.062532410 0.845224350 0.229676710 0.441992810 0.097637160 0.458426880 0.190454700 0.095075570 0.228999750 0.314255050 0.331729770 0.656136910 0.516147010 0.849377800 0.307900490 0.565240040 0.849693430 0.384106220 0.937973630 0.099432230 0.308774560 0.693362730 0.099434390 0.386665010 0.812824320 0.852841400 0.538539950 0.947332850 0.106520540 0.540997160 0.826923050 0.850149530 0.463428100 0.564310990 0.845229340 0.229008250 0.942388140 0.098807230 0.465146400 0.693429860 0.095470750 0.230026200 0.814968340 0.348879760 0.307435950 0.063604590 0.349089210 0.384979950 0.442873740 0.598882050 0.307765480 0.193042370 0.600151280 0.384072140 0.318454250 0.352275220 0.536772070 0.430470370 0.606663580 0.537390960 0.308950230 0.351523040 0.457836850 0.068550080 0.345045080 0.229676620 0.441826150 0.603648220 0.458849380 0.191345670 0.595129500 0.229173570 0.314313250 0.348737080 0.307886640 0.564541030 0.349064640 0.383880130 0.938575730 0.598698220 0.308342850 0.692709360 0.599316490 0.386031690 0.813263550 0.354776290 0.536282290 0.953015450 0.600773740 0.538932300 0.824502390 0.348366300 0.462559590 0.565306900 0.345219240 0.228895290 0.942583250 0.599679650 0.464021720 0.691813660 0.595062490 0.229726590 0.814954080 0.605974380 0.658698550 0.736568070 0.344568660 0.592973330 0.513045620 0.110081250 0.589867420 0.213372310 0.334519400 0.178273770 0.540929180 0.084294760 0.177205550 0.216170770 0.364359760 0.589225960 0.047723090 0.131090720 0.598878630 0.756280790 0.334433470 0.177211280 0.040923120 0.084692580 0.179003210 0.714752070 0.851009430 0.593152330 0.527892900 0.612674640 0.590355160 0.214298010 0.834478420 0.178270840 0.541144360 0.584529310 0.177387200 0.216177600 0.859832340 0.590856890 0.043808450 0.591048170 0.595581760 0.742371000 0.834405130 0.177298220 0.040717300 0.584567280 0.178651690 0.714885680 0.011725320 0.593449980 0.152174840 0.933424070 0.175165440 0.601515280 0.183002040 0.173781980 0.155828790 0.263292450 0.593749130 0.106203070 0.029783470 0.619779800 0.733023590 0.933084100 0.173871410 0.101095240 0.183761980 0.175546600 0.654568410 0.935028350 0.621219720 0.514085870 0.513012470 0.593451280 0.153431110 0.433533640 0.174991070 0.601146990 0.683211820 0.174034010 0.155799810 0.761202310 0.593940320 0.105122290 0.433137280 0.173906640 0.101314250 0.683630280 0.175345580 0.654636460 0.411605850 0.757348820 0.670560060 0.489407180 0.685721230 0.611531110 0.804162250 0.675737600 0.718257350 0.352401810 0.680438880 0.382157050 0.535397080 0.686141790 0.858978910 0.139330010 0.671397940 0.561972450 0.407491880 0.794480190 0.687153710 0.620301060 0.709980590 0.531222100 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) 0.84885108 0.30768917 0.06358134 0.84922241 0.38515195 0.44425861 0.09881364 0.30742227 0.19273187 0.09824631 0.38368941 0.31813016 0.85468995 0.53975306 0.43654584 0.10099233 0.53652059 0.30733235 0.85013583 0.45949141 0.06253241 0.84522435 0.22967671 0.44199281 0.09763716 0.45842688 0.19045470 0.09507557 0.22899975 0.31425505 0.33172977 0.65613691 0.51614701 0.84937780 0.30790049 0.56524004 0.84969343 0.38410622 0.93797363 0.09943223 0.30877456 0.69336273 0.09943439 0.38666501 0.81282432 0.85284140 0.53853995 0.94733285 0.10652054 0.54099716 0.82692305 0.85014953 0.46342810 0.56431099 0.84522934 0.22900825 0.94238814 0.09880723 0.46514640 0.69342986 0.09547075 0.23002620 0.81496834 0.34887976 0.30743595 0.06360459 0.34908921 0.38497995 0.44287374 0.59888205 0.30776548 0.19304237 0.60015128 0.38407214 0.31845425 0.35227522 0.53677207 0.43047037 0.60666358 0.53739096 0.30895023 0.35152304 0.45783685 0.06855008 0.34504508 0.22967662 0.44182615 0.60364822 0.45884938 0.19134567 0.59512950 0.22917357 0.31431325 0.34873708 0.30788664 0.56454103 0.34906464 0.38388013 0.93857573 0.59869822 0.30834285 0.69270936 0.59931649 0.38603169 0.81326355 0.35477629 0.53628229 0.95301545 0.60077374 0.53893230 0.82450239 0.34836630 0.46255959 0.56530690 0.34521924 0.22889529 0.94258325 0.59967965 0.46402172 0.69181366 0.59506249 0.22972659 0.81495408 0.60597438 0.65869855 0.73656807 0.34456866 0.59297333 0.51304562 0.11008125 0.58986742 0.21337231 0.33451940 0.17827377 0.54092918 0.08429476 0.17720555 0.21617077 0.36435976 0.58922596 0.04772309 0.13109072 0.59887863 0.75628079 0.33443347 0.17721128 0.04092312 0.08469258 0.17900321 0.71475207 0.85100943 0.59315233 0.52789290 0.61267464 0.59035516 0.21429801 0.83447842 0.17827084 0.54114436 0.58452931 0.17738720 0.21617760 0.85983234 0.59085689 0.04380845 0.59104817 0.59558176 0.74237100 0.83440513 0.17729822 0.04071730 0.58456728 0.17865169 0.71488568 0.01172532 0.59344998 0.15217484 0.93342407 0.17516544 0.60151528 0.18300204 0.17378198 0.15582879 0.26329245 0.59374913 0.10620307 0.02978347 0.61977980 0.73302359 0.93308410 0.17387141 0.10109524 0.18376198 0.17554660 0.65456841 0.93502835 0.62121972 0.51408587 0.51301247 0.59345128 0.15343111 0.43353364 0.17499107 0.60114699 0.68321182 0.17403401 0.15579981 0.76120231 0.59394032 0.10512229 0.43313728 0.17390664 0.10131425 0.68363028 0.17534558 0.65463646 0.41160585 0.75734882 0.67056006 0.48940718 0.68572123 0.61153111 0.80416225 0.67573760 0.71825735 0.35240181 0.68043888 0.38215705 0.53539708 0.68614179 0.85897891 0.13933001 0.67139794 0.56197245 0.40749188 0.79448019 0.68715371 0.62030106 0.70998059 0.53122210 position of ions in cartesian coordinates (Angst): 6.50483071 7.79259746 0.68904751 6.50767625 9.75443532 4.81454606 0.75721880 7.78583789 2.08868539 0.75287130 9.71739474 3.44765926 6.54957456 13.66989395 4.73096077 0.77391432 13.58802777 3.33064058 6.51467588 11.63717135 0.67767999 6.47703872 5.81683829 4.78999100 0.74820332 11.61021085 2.06400710 0.72857360 5.79969347 3.40566368 2.54207840 16.61745461 5.59361935 6.50886702 7.79794939 6.12565328 6.51128572 9.72795095 10.16506410 0.76195912 7.82008626 7.51415218 0.76197567 9.79275538 8.80878849 6.53540893 13.63917048 10.26649240 0.81627755 13.70140227 8.96158009 6.51478086 11.73687275 6.11558492 6.47707696 5.79990874 10.21290529 0.75716968 11.78039076 7.51487968 0.73160190 5.82568955 8.83202379 2.67350049 7.78618436 0.68929948 2.67510553 9.75007921 4.79953787 4.58929304 7.79453010 2.09205035 4.59901927 9.72708783 3.45117151 2.69952024 13.59439680 4.66511932 4.64892368 13.61007093 3.34817397 2.69375621 11.59526763 0.74289504 2.64411495 5.81683601 4.78818486 4.62581667 11.62091117 2.07366278 4.56053687 5.80409567 3.40629441 2.67240712 7.79759862 6.11807792 2.67491724 9.72222495 10.17158922 4.58788433 7.80915269 7.50707144 4.59262219 9.77671579 8.81354854 2.71868619 13.58199253 10.32807622 4.60378925 13.64910722 8.93534677 2.66956579 11.71487669 6.12637786 2.64544956 5.79704789 10.21501975 4.59540513 11.75190689 7.49736450 4.56002337 5.81810156 8.83186925 4.64364227 16.68233122 7.98237968 2.64046410 15.01776115 5.56000878 0.84356363 14.93910025 2.31237120 2.56345561 4.51499715 5.86219017 0.64595918 4.48794320 2.34269884 2.79212528 14.92285451 0.51718753 1.00456130 15.16731996 8.19601155 2.56279712 4.48808832 0.44349449 0.64900771 4.53347110 7.74595402 6.52137036 15.02229454 5.72091261 4.69498703 14.95145285 2.32240325 6.39469158 4.51492295 5.86452213 4.47930656 4.49254370 2.34277286 6.58898120 14.96415977 0.47476356 4.52926123 15.08382277 8.04526754 6.39412995 4.49029018 0.44126397 4.47959752 4.52456843 7.74740198 0.08985230 15.02983288 1.64915831 7.15292199 4.43627497 6.51877748 1.40236293 4.40123718 1.68875711 2.01763637 15.03740922 1.15095028 0.22823371 15.69666717 7.94396723 7.15031677 4.40350210 1.09559540 1.40818643 4.44592830 7.09372805 7.16521575 15.73313487 5.57128224 3.93126586 15.02986581 1.66277283 3.32221164 4.43185884 6.51478623 5.23552050 4.40762014 1.68844305 5.83316942 15.04225133 1.13923759 3.31917429 4.40439435 1.09796887 5.23872720 4.44083723 7.09446552 3.15417679 19.18076769 7.26703372 3.75037616 17.36671302 6.62732164 6.16237574 17.11386561 7.78394165 2.70049031 17.23293116 4.14153531 4.10280136 17.37736420 9.30897778 1.06769980 17.00395851 6.09024155 3.12265103 20.12116419 7.44686342 4.75342905 17.98111042 5.75699202 -------------------------------------------------------------------------------------------------------- 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 810203. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9188. 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 2342 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) : 0.2092581E+04 (-0.1161459E+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 = 23169.51087493 -Hartree energ DENC = -37343.96939871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34253700 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01173773 eigenvalues EBANDS = -543.37891114 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2092.58071724 eV energy without entropy = 2092.59245497 energy(sigma->0) = 2092.58462982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.2232371E+04 (-0.2141738E+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 = 23169.51087493 -Hartree energ DENC = -37343.96939871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34253700 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00408209 eigenvalues EBANDS = -2775.76543977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.78999158 eV energy without entropy = -139.79407366 energy(sigma->0) = -139.79135227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3226123E+03 (-0.3193469E+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 = 23169.51087493 -Hartree energ DENC = -37343.96939871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34253700 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00321921 eigenvalues EBANDS = -3098.37684281 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.40225749 eV energy without entropy = -462.40547670 energy(sigma->0) = -462.40333056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1264329E+02 (-0.1257845E+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 = 23169.51087493 -Hartree energ DENC = -37343.96939871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34253700 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00350967 eigenvalues EBANDS = -3111.02042437 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.04554858 eV energy without entropy = -475.04905826 energy(sigma->0) = -475.04671847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4847881E+00 (-0.4842816E+00) number of electron 325.9999945 magnetization augmentation part 11.8346000 magnetization Broyden mixing: rms(total) = 0.42244E+01 rms(broyden)= 0.42203E+01 rms(prec ) = 0.43786E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37343.96939871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34253700 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00352278 eigenvalues EBANDS = -3111.50522558 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.53033669 eV energy without entropy = -475.53385947 energy(sigma->0) = -475.53151095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2939430E+02 (-0.1262975E+02) number of electron 325.9999947 magnetization augmentation part 9.5005087 magnetization Broyden mixing: rms(total) = 0.24911E+01 rms(broyden)= 0.24902E+01 rms(prec ) = 0.25176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37739.15851419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26926752 PAW double counting = 19929.01117118 -19259.58372791 entropy T*S EENTRO = 0.00403097 eigenvalues EBANDS = -2706.07101160 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13603490 eV energy without entropy = -446.14006587 energy(sigma->0) = -446.13737856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1443150E+00 (-0.1572109E+01) number of electron 325.9999949 magnetization augmentation part 8.9434097 magnetization Broyden mixing: rms(total) = 0.10516E+01 rms(broyden)= 0.10514E+01 rms(prec ) = 0.10766E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1973 1.1973 1.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37808.48138212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.14697212 PAW double counting = 28336.77774292 -27667.43428840 entropy T*S EENTRO = 0.00339327 eigenvalues EBANDS = -2642.68553684 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.28034991 eV energy without entropy = -446.28374318 energy(sigma->0) = -446.28148100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.5010410E+00 (-0.1821159E+00) number of electron 325.9999949 magnetization augmentation part 9.1618618 magnetization Broyden mixing: rms(total) = 0.44953E+00 rms(broyden)= 0.44949E+00 rms(prec ) = 0.46283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 1.0398 1.0398 2.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37824.65215610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.11292131 PAW double counting = 31710.77903370 -31041.21866549 entropy T*S EENTRO = 0.00323016 eigenvalues EBANDS = -2628.19642168 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77930896 eV energy without entropy = -445.78253911 energy(sigma->0) = -445.78038568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.4561593E-01 (-0.5190691E-01) number of electron 325.9999949 magnetization augmentation part 9.2200736 magnetization Broyden mixing: rms(total) = 0.85491E-01 rms(broyden)= 0.85460E-01 rms(prec ) = 0.90643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 2.5002 1.0966 1.0966 1.0658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37872.66122184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25907159 PAW double counting = 34767.52425362 -34098.17660293 entropy T*S EENTRO = 0.00325688 eigenvalues EBANDS = -2584.07519949 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73369303 eV energy without entropy = -445.73694991 energy(sigma->0) = -445.73477866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.8985078E-02 (-0.1307278E-01) number of electron 325.9999949 magnetization augmentation part 9.1770073 magnetization Broyden mixing: rms(total) = 0.50309E-01 rms(broyden)= 0.50264E-01 rms(prec ) = 0.53777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4623 2.3890 1.7624 0.9978 1.0811 1.0811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37884.17600213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02564621 PAW double counting = 35155.37034795 -34485.97456888 entropy T*S EENTRO = 0.00324846 eigenvalues EBANDS = -2573.38409885 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74267811 eV energy without entropy = -445.74592657 energy(sigma->0) = -445.74376093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.3903800E-02 (-0.1991717E-02) number of electron 325.9999949 magnetization augmentation part 9.1912311 magnetization Broyden mixing: rms(total) = 0.18028E-01 rms(broyden)= 0.18014E-01 rms(prec ) = 0.21458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 2.5538 1.9898 1.1581 0.9841 1.0533 1.0533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37883.39262021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88979271 PAW double counting = 34998.60618348 -34329.09074826 entropy T*S EENTRO = 0.00323214 eigenvalues EBANDS = -2574.15517091 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74658191 eV energy without entropy = -445.74981405 energy(sigma->0) = -445.74765929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2454871E-02 (-0.6046697E-03) number of electron 325.9999949 magnetization augmentation part 9.1939967 magnetization Broyden mixing: rms(total) = 0.10909E-01 rms(broyden)= 0.10904E-01 rms(prec ) = 0.13775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 2.7538 2.4470 0.9471 1.1086 1.1086 1.0540 1.0540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37886.66971959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07373641 PAW double counting = 35003.78240657 -34334.26502448 entropy T*S EENTRO = 0.00323046 eigenvalues EBANDS = -2571.06641529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74903678 eV energy without entropy = -445.75226724 energy(sigma->0) = -445.75011360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2174698E-02 (-0.2810155E-03) number of electron 325.9999949 magnetization augmentation part 9.1880269 magnetization Broyden mixing: rms(total) = 0.63140E-02 rms(broyden)= 0.63080E-02 rms(prec ) = 0.84819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 2.6812 2.2765 1.0773 1.0559 1.1267 1.1267 1.0196 1.0196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37888.79722607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16723585 PAW double counting = 34984.71508001 -34315.19166529 entropy T*S EENTRO = 0.00322608 eigenvalues EBANDS = -2569.04061119 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75121148 eV energy without entropy = -445.75443756 energy(sigma->0) = -445.75228684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.8954982E-03 (-0.4765846E-04) number of electron 325.9999949 magnetization augmentation part 9.1907952 magnetization Broyden mixing: rms(total) = 0.43404E-02 rms(broyden)= 0.43383E-02 rms(prec ) = 0.66160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 2.9114 2.3245 1.6889 0.9418 0.9418 1.1081 1.1081 1.0254 1.0254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37888.75047981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16066401 PAW double counting = 34978.64461829 -34309.12319951 entropy T*S EENTRO = 0.00322621 eigenvalues EBANDS = -2569.07968530 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75210698 eV energy without entropy = -445.75533319 energy(sigma->0) = -445.75318238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2366143E-02 (-0.5366404E-04) number of electron 325.9999949 magnetization augmentation part 9.1895367 magnetization Broyden mixing: rms(total) = 0.32412E-02 rms(broyden)= 0.32395E-02 rms(prec ) = 0.45274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 3.3518 2.3904 2.2707 1.0340 1.0340 1.0847 1.0847 1.1131 0.9015 0.7664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37889.80789266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20513893 PAW double counting = 34966.52483645 -34297.01658325 entropy T*S EENTRO = 0.00322544 eigenvalues EBANDS = -2568.05594716 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75447312 eV energy without entropy = -445.75769856 energy(sigma->0) = -445.75554827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1657520E-02 (-0.3031618E-04) number of electron 325.9999949 magnetization augmentation part 9.1909534 magnetization Broyden mixing: rms(total) = 0.25558E-02 rms(broyden)= 0.25545E-02 rms(prec ) = 0.32386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 3.7132 2.4951 2.3830 0.9815 0.9815 1.0259 1.0259 1.1493 0.9581 0.9581 0.8335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37889.94788546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20258906 PAW double counting = 34959.52431927 -34290.01648035 entropy T*S EENTRO = 0.00322468 eigenvalues EBANDS = -2567.91464697 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75613064 eV energy without entropy = -445.75935531 energy(sigma->0) = -445.75720553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.9180141E-03 (-0.1549386E-04) number of electron 325.9999949 magnetization augmentation part 9.1926795 magnetization Broyden mixing: rms(total) = 0.19765E-02 rms(broyden)= 0.19753E-02 rms(prec ) = 0.23827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5301 4.1959 2.5995 2.3066 1.0765 1.0765 1.1916 1.1916 1.0261 1.0261 0.9170 0.8770 0.8770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37889.83990107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19561700 PAW double counting = 34962.26911042 -34292.75759873 entropy T*S EENTRO = 0.00322459 eigenvalues EBANDS = -2568.02025000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75704865 eV energy without entropy = -445.76027324 energy(sigma->0) = -445.75812351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5434071E-03 (-0.9390835E-05) number of electron 325.9999949 magnetization augmentation part 9.1921473 magnetization Broyden mixing: rms(total) = 0.15969E-02 rms(broyden)= 0.15959E-02 rms(prec ) = 0.18515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5972 4.9262 2.7113 2.3329 1.9403 0.9808 0.9808 0.9987 0.9987 1.0886 1.0886 0.9340 0.9340 0.8492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37889.80857814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19714921 PAW double counting = 34969.71967788 -34300.20758004 entropy T*S EENTRO = 0.00322447 eigenvalues EBANDS = -2568.05423457 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75759206 eV energy without entropy = -445.76081653 energy(sigma->0) = -445.75866688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.3475862E-03 (-0.3995896E-05) number of electron 325.9999949 magnetization augmentation part 9.1921711 magnetization Broyden mixing: rms(total) = 0.97240E-03 rms(broyden)= 0.97193E-03 rms(prec ) = 0.11209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6532 5.8748 2.9510 2.3095 2.3095 1.0571 1.0571 1.0204 1.0204 1.0724 0.9616 0.9616 0.8120 0.8684 0.8684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37889.66124496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19398607 PAW double counting = 34975.02943570 -34305.51661771 entropy T*S EENTRO = 0.00322470 eigenvalues EBANDS = -2568.19947257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75793965 eV energy without entropy = -445.76116434 energy(sigma->0) = -445.75901455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1128890E-03 (-0.3990357E-05) number of electron 325.9999949 magnetization augmentation part 9.1917973 magnetization Broyden mixing: rms(total) = 0.84200E-03 rms(broyden)= 0.84111E-03 rms(prec ) = 0.93074E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6160 6.0492 3.0125 2.3457 2.3457 1.0160 1.0160 0.9039 0.9039 1.0010 1.0010 1.0320 1.0320 0.9176 0.9176 0.7453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37889.57605217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19321528 PAW double counting = 34976.17933910 -34306.66737676 entropy T*S EENTRO = 0.00322488 eigenvalues EBANDS = -2568.28315199 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75805253 eV energy without entropy = -445.76127741 energy(sigma->0) = -445.75912749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.4108592E-04 (-0.8229451E-06) number of electron 325.9999949 magnetization augmentation part 9.1918216 magnetization Broyden mixing: rms(total) = 0.51311E-03 rms(broyden)= 0.51296E-03 rms(prec ) = 0.59122E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6610 6.6844 3.0172 2.3338 2.3338 1.0134 1.0134 1.3063 1.3063 0.9808 0.9808 1.0306 1.0306 1.0531 0.8014 0.8447 0.8447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37889.50611743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19189191 PAW double counting = 34975.95463742 -34306.44167732 entropy T*S EENTRO = 0.00322489 eigenvalues EBANDS = -2568.35280223 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75809362 eV energy without entropy = -445.76131851 energy(sigma->0) = -445.75916858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1208 total energy-change (2. order) :-0.5135404E-04 (-0.9123710E-06) number of electron 325.9999949 magnetization augmentation part 9.1918045 magnetization Broyden mixing: rms(total) = 0.38274E-03 rms(broyden)= 0.38242E-03 rms(prec ) = 0.43816E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6769 7.0974 3.0804 2.4047 2.4047 1.7080 0.9636 0.9636 1.0449 1.0449 1.0728 1.0728 1.1404 1.1404 0.8512 0.8512 0.8749 0.7914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37889.43692557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19224178 PAW double counting = 34974.79943158 -34305.28627830 entropy T*S EENTRO = 0.00322489 eigenvalues EBANDS = -2568.42258850 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75814497 eV energy without entropy = -445.76136986 energy(sigma->0) = -445.75921994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.3330901E-04 (-0.3040591E-06) number of electron 325.9999949 magnetization augmentation part 9.1917130 magnetization Broyden mixing: rms(total) = 0.35333E-03 rms(broyden)= 0.35325E-03 rms(prec ) = 0.38818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7129 7.3908 3.3227 2.6777 2.2183 2.2183 1.0152 1.0152 1.1694 1.1694 1.0385 1.0385 0.9894 0.9894 1.1029 1.0008 0.8349 0.8202 0.8202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37889.36970292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19251960 PAW double counting = 34974.24530648 -34304.73246685 entropy T*S EENTRO = 0.00322485 eigenvalues EBANDS = -2568.48980858 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75817828 eV energy without entropy = -445.76140313 energy(sigma->0) = -445.75925323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.1955687E-04 (-0.3020442E-06) number of electron 325.9999949 magnetization augmentation part 9.1916638 magnetization Broyden mixing: rms(total) = 0.14891E-03 rms(broyden)= 0.14873E-03 rms(prec ) = 0.17068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7038 7.6095 3.6117 2.8308 2.2756 2.2756 1.0333 1.0333 1.1056 1.1056 0.9480 0.9480 1.0384 1.0384 1.0773 0.9254 0.9254 0.9038 0.9038 0.7836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37889.30717153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19221988 PAW double counting = 34973.44864931 -34303.93632856 entropy T*S EENTRO = 0.00322482 eigenvalues EBANDS = -2568.55154090 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75819784 eV energy without entropy = -445.76142266 energy(sigma->0) = -445.75927278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.8102128E-05 (-0.2071419E-06) number of electron 325.9999949 magnetization augmentation part 9.1916638 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.51087493 -Hartree energ DENC = -37889.27413145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19176556 PAW double counting = 34973.15120306 -34303.63881081 entropy T*S EENTRO = 0.00322482 eigenvalues EBANDS = -2568.58420627 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75820594 eV energy without entropy = -445.76143076 energy(sigma->0) = -445.75928088 -------------------------------------------------------------------------------------------------------- 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 -89.2708 2 -89.3131 3 -89.2632 4 -89.2974 5 -89.5869 6 -89.5447 7 -89.1944 8 -89.6271 9 -89.1833 10 -89.6198 11 -91.3790 12 -89.2362 13 -89.2847 14 -89.2497 15 -89.3218 16 -89.5811 17 -89.5557 18 -89.3076 19 -89.6246 20 -89.3094 21 -89.6298 22 -89.2627 23 -89.3424 24 -89.2649 25 -89.2885 26 -89.7602 27 -89.5291 28 -89.1573 29 -89.6263 30 -89.1738 31 -89.6213 32 -89.2478 33 -89.2875 34 -89.2515 35 -89.3353 36 -89.5192 37 -89.8329 38 -89.3450 39 -89.6157 40 -89.3728 41 -89.6308 42 -91.3107 43 -76.8433 44 -76.4782 45 -76.4384 46 -76.4415 47 -76.4445 48 -76.3483 49 -76.4406 50 -76.4398 51 -76.4194 52 -76.4027 53 -76.4338 54 -76.4437 55 -76.4938 56 -76.8851 57 -76.4481 58 -76.4369 59 -39.7376 60 -39.7599 61 -39.7885 62 -39.7061 63 -40.3981 64 -39.7919 65 -39.7596 66 -40.5517 67 -39.5887 68 -39.7684 69 -39.7915 70 -39.7049 71 -39.7879 72 -39.7565 73 -39.7263 74 -70.9937 75 -81.5748 76 -81.3607 77 -81.2993 78 -81.7752 79 -79.3942 80 -81.7886 E-fermi : -0.0460 XC(G=0): -5.5327 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.2151 2.00000 2 -26.0343 2.00000 3 -25.8320 2.00000 4 -25.4375 2.00000 5 -25.3498 2.00000 6 -23.7269 2.00000 7 -21.2413 2.00000 8 -21.1740 2.00000 9 -21.1308 2.00000 10 -20.9617 2.00000 11 -20.8690 2.00000 12 -20.7341 2.00000 13 -20.6827 2.00000 14 -20.6470 2.00000 15 -20.6457 2.00000 16 -20.6440 2.00000 17 -20.6425 2.00000 18 -20.6372 2.00000 19 -20.6333 2.00000 20 -20.2073 2.00000 21 -20.1462 2.00000 22 -20.1163 2.00000 23 -16.4751 2.00000 24 -11.8662 2.00000 25 -11.2475 2.00000 26 -11.0547 2.00000 27 -10.7967 2.00000 28 -10.7478 2.00000 29 -10.5995 2.00000 30 -10.3406 2.00000 31 -10.2887 2.00000 32 -10.1831 2.00000 33 -10.0601 2.00000 34 -9.8777 2.00000 35 -9.8677 2.00000 36 -9.7337 2.00000 37 -9.7248 2.00000 38 -9.6383 2.00000 39 -9.6160 2.00000 40 -9.5794 2.00000 41 -9.4905 2.00000 42 -9.3398 2.00000 43 -9.1578 2.00000 44 -9.1531 2.00000 45 -9.0981 2.00000 46 -9.0548 2.00000 47 -8.9196 2.00000 48 -8.9007 2.00000 49 -8.7898 2.00000 50 -8.6394 2.00000 51 -8.6189 2.00000 52 -8.5784 2.00000 53 -8.3157 2.00000 54 -8.3042 2.00000 55 -8.1579 2.00000 56 -8.1062 2.00000 57 -8.0642 2.00000 58 -7.9542 2.00000 59 -7.7878 2.00000 60 -7.7319 2.00000 61 -7.7157 2.00000 62 -7.5143 2.00000 63 -7.4081 2.00000 64 -7.3825 2.00000 65 -7.3139 2.00000 66 -7.2477 2.00000 67 -7.1458 2.00000 68 -7.1268 2.00000 69 -7.0853 2.00000 70 -6.7772 2.00000 71 -6.6543 2.00000 72 -6.6124 2.00000 73 -6.5642 2.00000 74 -6.5552 2.00000 75 -6.4661 2.00000 76 -6.4091 2.00000 77 -6.3777 2.00000 78 -6.3413 2.00000 79 -6.3036 2.00000 80 -6.2904 2.00000 81 -6.2448 2.00000 82 -6.2271 2.00000 83 -6.0829 2.00000 84 -6.0320 2.00000 85 -5.9953 2.00000 86 -5.8667 2.00000 87 -5.8466 2.00000 88 -5.7359 2.00000 89 -5.6264 2.00000 90 -5.6170 2.00000 91 -5.4260 2.00000 92 -5.3396 2.00000 93 -5.2943 2.00000 94 -5.1813 2.00000 95 -5.1691 2.00000 96 -5.0881 2.00000 97 -5.0496 2.00000 98 -5.0266 2.00000 99 -4.9422 2.00000 100 -4.7639 2.00000 101 -4.7513 2.00000 102 -4.6646 2.00000 103 -4.5597 2.00000 104 -4.4973 2.00000 105 -4.4687 2.00000 106 -4.4637 2.00000 107 -4.4324 2.00000 108 -4.3328 2.00000 109 -4.2638 2.00000 110 -4.2297 2.00000 111 -4.1950 2.00000 112 -4.1706 2.00000 113 -4.1454 2.00000 114 -4.1217 2.00000 115 -4.1118 2.00000 116 -4.0481 2.00000 117 -4.0224 2.00000 118 -4.0022 2.00000 119 -3.9431 2.00000 120 -3.8669 2.00000 121 -3.8449 2.00000 122 -3.7072 2.00000 123 -3.6263 2.00000 124 -3.5898 2.00000 125 -3.5707 2.00000 126 -3.4635 2.00000 127 -3.4439 2.00000 128 -3.3555 2.00000 129 -3.2855 2.00000 130 -3.2315 2.00000 131 -3.2182 2.00000 132 -3.1778 2.00000 133 -3.1037 2.00000 134 -3.0603 2.00000 135 -3.0159 2.00000 136 -2.9729 2.00000 137 -2.9591 2.00000 138 -2.7036 2.00000 139 -2.6586 2.00000 140 -2.5661 2.00000 141 -2.2276 2.00000 142 -2.2012 2.00000 143 -2.0790 2.00000 144 -1.9839 2.00000 145 -1.8536 2.00000 146 -1.8404 2.00000 147 -1.8223 2.00000 148 -1.8021 2.00000 149 -1.7369 2.00000 150 -1.7263 2.00000 151 -1.6965 2.00000 152 -1.6910 2.00000 153 -1.6497 2.00000 154 -1.6446 2.00000 155 -1.4574 2.00000 156 -1.4036 2.00000 157 -1.3533 2.00000 158 -1.3039 2.00000 159 -1.2015 2.00000 160 -0.9748 2.00000 161 -0.8608 2.00000 162 -0.5289 2.00336 163 -0.2128 1.99643 164 0.7850 -0.00000 165 1.1320 -0.00000 166 1.1482 -0.00000 167 1.1697 -0.00000 168 1.1951 -0.00000 169 1.2030 -0.00000 170 1.3321 -0.00000 171 1.3609 -0.00000 172 1.3994 -0.00000 173 1.4654 -0.00000 174 1.5034 -0.00000 175 1.5293 -0.00000 176 1.7144 -0.00000 177 1.7269 -0.00000 178 1.8743 -0.00000 179 1.9578 -0.00000 180 2.0219 -0.00000 181 2.1725 -0.00000 182 2.1791 -0.00000 183 2.5526 -0.00000 184 2.5688 -0.00000 185 2.6481 -0.00000 186 2.6836 -0.00000 187 2.7601 -0.00000 188 2.7646 -0.00000 189 2.8559 -0.00000 190 2.9188 -0.00000 191 2.9390 -0.00000 192 2.9581 -0.00000 193 2.9690 -0.00000 194 3.0002 -0.00000 195 3.0318 -0.00000 196 3.3174 -0.00000 197 3.3224 -0.00000 198 3.4102 -0.00000 199 3.4738 -0.00000 200 3.5895 -0.00000 201 3.6606 -0.00000 202 3.7008 -0.00000 203 3.7141 -0.00000 204 3.7470 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -26.2065 2.00000 2 -26.0488 2.00000 3 -25.8237 2.00000 4 -25.4370 2.00000 5 -25.3498 2.00000 6 -23.7260 2.00000 7 -21.0803 2.00000 8 -21.0640 2.00000 9 -21.0168 2.00000 10 -21.0163 2.00000 11 -20.9836 2.00000 12 -20.9832 2.00000 13 -20.9542 2.00000 14 -20.8719 2.00000 15 -20.7357 2.00000 16 -20.6318 2.00000 17 -20.3266 2.00000 18 -20.3261 2.00000 19 -20.3038 2.00000 20 -20.2868 2.00000 21 -20.2850 2.00000 22 -20.2407 2.00000 23 -16.4740 2.00000 24 -11.3620 2.00000 25 -11.3309 2.00000 26 -11.0070 2.00000 27 -10.8659 2.00000 28 -10.7035 2.00000 29 -10.4855 2.00000 30 -10.3787 2.00000 31 -10.3650 2.00000 32 -10.3091 2.00000 33 -10.2425 2.00000 34 -10.1514 2.00000 35 -10.0762 2.00000 36 -10.0005 2.00000 37 -9.8531 2.00000 38 -9.7969 2.00000 39 -9.7704 2.00000 40 -9.6949 2.00000 41 -9.5538 2.00000 42 -9.2243 2.00000 43 -9.1960 2.00000 44 -9.1349 2.00000 45 -9.0307 2.00000 46 -8.9677 2.00000 47 -8.9614 2.00000 48 -8.9304 2.00000 49 -8.8508 2.00000 50 -8.8476 2.00000 51 -8.6984 2.00000 52 -8.5152 2.00000 53 -8.2361 2.00000 54 -8.1756 2.00000 55 -8.1357 2.00000 56 -7.9626 2.00000 57 -7.9508 2.00000 58 -7.8893 2.00000 59 -7.8311 2.00000 60 -7.7657 2.00000 61 -7.6613 2.00000 62 -7.6219 2.00000 63 -7.5259 2.00000 64 -7.4119 2.00000 65 -7.1741 2.00000 66 -7.0420 2.00000 67 -6.9869 2.00000 68 -6.9859 2.00000 69 -6.9607 2.00000 70 -6.9493 2.00000 71 -6.6139 2.00000 72 -6.5462 2.00000 73 -6.4869 2.00000 74 -6.4005 2.00000 75 -6.3322 2.00000 76 -6.2838 2.00000 77 -6.2572 2.00000 78 -6.1907 2.00000 79 -6.1535 2.00000 80 -6.0768 2.00000 81 -6.0319 2.00000 82 -5.9334 2.00000 83 -5.8158 2.00000 84 -5.6972 2.00000 85 -5.6411 2.00000 86 -5.5491 2.00000 87 -5.5095 2.00000 88 -5.4905 2.00000 89 -5.4009 2.00000 90 -5.3865 2.00000 91 -5.3588 2.00000 92 -5.2668 2.00000 93 -5.2594 2.00000 94 -5.1072 2.00000 95 -5.0650 2.00000 96 -4.9397 2.00000 97 -4.9179 2.00000 98 -4.8941 2.00000 99 -4.8423 2.00000 100 -4.8346 2.00000 101 -4.8072 2.00000 102 -4.7819 2.00000 103 -4.6702 2.00000 104 -4.6359 2.00000 105 -4.5603 2.00000 106 -4.5207 2.00000 107 -4.4633 2.00000 108 -4.4126 2.00000 109 -4.3929 2.00000 110 -4.3563 2.00000 111 -4.3472 2.00000 112 -4.3008 2.00000 113 -4.2569 2.00000 114 -4.1822 2.00000 115 -4.1433 2.00000 116 -4.0745 2.00000 117 -3.9687 2.00000 118 -3.9529 2.00000 119 -3.9112 2.00000 120 -3.8967 2.00000 121 -3.8224 2.00000 122 -3.7978 2.00000 123 -3.7032 2.00000 124 -3.6371 2.00000 125 -3.4911 2.00000 126 -3.4862 2.00000 127 -3.4688 2.00000 128 -3.4622 2.00000 129 -3.4545 2.00000 130 -3.4416 2.00000 131 -3.3546 2.00000 132 -3.3336 2.00000 133 -3.2287 2.00000 134 -3.1825 2.00000 135 -3.0466 2.00000 136 -2.9930 2.00000 137 -2.9048 2.00000 138 -2.8631 2.00000 139 -2.7908 2.00000 140 -2.7733 2.00000 141 -2.6206 2.00000 142 -2.6056 2.00000 143 -2.5963 2.00000 144 -2.5682 2.00000 145 -2.5459 2.00000 146 -2.4572 2.00000 147 -2.3947 2.00000 148 -2.2802 2.00000 149 -2.2241 2.00000 150 -1.8311 2.00000 151 -1.8130 2.00000 152 -1.7615 2.00000 153 -1.7377 2.00000 154 -1.7039 2.00000 155 -1.6862 2.00000 156 -1.5624 2.00000 157 -1.5225 2.00000 158 -1.4695 2.00000 159 -1.4505 2.00000 160 -1.4222 2.00000 161 -1.3696 2.00000 162 -1.2493 2.00000 163 -1.2226 2.00000 164 0.8537 -0.00000 165 0.8709 -0.00000 166 1.2914 -0.00000 167 1.3422 -0.00000 168 1.4457 -0.00000 169 2.0151 -0.00000 170 2.0469 -0.00000 171 2.0847 -0.00000 172 2.0965 -0.00000 173 2.1157 -0.00000 174 2.1448 -0.00000 175 2.2991 -0.00000 176 2.3099 -0.00000 177 2.4817 -0.00000 178 2.5098 -0.00000 179 2.6277 -0.00000 180 2.6527 -0.00000 181 2.7434 -0.00000 182 2.7621 -0.00000 183 2.8612 -0.00000 184 2.8737 -0.00000 185 2.8746 -0.00000 186 2.8858 -0.00000 187 2.9017 -0.00000 188 2.9159 -0.00000 189 3.0748 -0.00000 190 3.1124 -0.00000 191 3.1514 -0.00000 192 3.1705 -0.00000 193 3.3007 -0.00000 194 3.3526 -0.00000 195 3.8208 -0.00000 196 3.8326 -0.00000 197 3.8701 -0.00000 198 3.8836 -0.00000 199 3.9426 -0.00000 200 3.9705 -0.00000 201 3.9760 -0.00000 202 3.9786 -0.00000 203 4.0895 -0.00000 204 4.1317 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -26.2146 2.00000 2 -26.0339 2.00000 3 -25.8315 2.00000 4 -25.4371 2.00000 5 -25.3495 2.00000 6 -23.7264 2.00000 7 -21.2401 2.00000 8 -21.1572 2.00000 9 -21.1485 2.00000 10 -20.9656 2.00000 11 -20.8664 2.00000 12 -20.7348 2.00000 13 -20.6826 2.00000 14 -20.6467 2.00000 15 -20.6451 2.00000 16 -20.6436 2.00000 17 -20.6431 2.00000 18 -20.6374 2.00000 19 -20.6312 2.00000 20 -20.1853 2.00000 21 -20.1664 2.00000 22 -20.1167 2.00000 23 -16.4750 2.00000 24 -11.6166 2.00000 25 -11.5977 2.00000 26 -11.0908 2.00000 27 -11.0397 2.00000 28 -10.7646 2.00000 29 -10.4890 2.00000 30 -10.2741 2.00000 31 -10.1653 2.00000 32 -9.8526 2.00000 33 -9.8418 2.00000 34 -9.7880 2.00000 35 -9.7353 2.00000 36 -9.7104 2.00000 37 -9.6800 2.00000 38 -9.6155 2.00000 39 -9.6104 2.00000 40 -9.5986 2.00000 41 -9.5899 2.00000 42 -9.4874 2.00000 43 -9.3448 2.00000 44 -9.1820 2.00000 45 -9.1794 2.00000 46 -9.0744 2.00000 47 -9.0454 2.00000 48 -8.9692 2.00000 49 -8.7757 2.00000 50 -8.7565 2.00000 51 -8.7326 2.00000 52 -8.6342 2.00000 53 -8.2942 2.00000 54 -8.2881 2.00000 55 -8.2028 2.00000 56 -8.1507 2.00000 57 -8.0483 2.00000 58 -7.9093 2.00000 59 -7.7388 2.00000 60 -7.7316 2.00000 61 -7.7240 2.00000 62 -7.7109 2.00000 63 -7.6387 2.00000 64 -7.3799 2.00000 65 -7.2870 2.00000 66 -7.2422 2.00000 67 -7.0609 2.00000 68 -7.0242 2.00000 69 -6.7284 2.00000 70 -6.6856 2.00000 71 -6.5949 2.00000 72 -6.5596 2.00000 73 -6.4625 2.00000 74 -6.4096 2.00000 75 -6.3513 2.00000 76 -6.3215 2.00000 77 -6.3054 2.00000 78 -6.2964 2.00000 79 -6.2869 2.00000 80 -6.2709 2.00000 81 -6.2273 2.00000 82 -6.1888 2.00000 83 -6.1345 2.00000 84 -6.0686 2.00000 85 -5.9699 2.00000 86 -5.9315 2.00000 87 -5.8948 2.00000 88 -5.6629 2.00000 89 -5.6403 2.00000 90 -5.6326 2.00000 91 -5.6138 2.00000 92 -5.4543 2.00000 93 -5.3333 2.00000 94 -5.2703 2.00000 95 -5.1421 2.00000 96 -4.9988 2.00000 97 -4.9337 2.00000 98 -4.9044 2.00000 99 -4.8850 2.00000 100 -4.8781 2.00000 101 -4.8691 2.00000 102 -4.8589 2.00000 103 -4.7325 2.00000 104 -4.6785 2.00000 105 -4.6381 2.00000 106 -4.5731 2.00000 107 -4.5039 2.00000 108 -4.4666 2.00000 109 -4.3201 2.00000 110 -4.2783 2.00000 111 -4.2552 2.00000 112 -4.2478 2.00000 113 -4.2325 2.00000 114 -4.1669 2.00000 115 -4.0780 2.00000 116 -4.0375 2.00000 117 -4.0106 2.00000 118 -3.9892 2.00000 119 -3.9396 2.00000 120 -3.9222 2.00000 121 -3.8566 2.00000 122 -3.8294 2.00000 123 -3.6461 2.00000 124 -3.5748 2.00000 125 -3.4628 2.00000 126 -3.4427 2.00000 127 -3.1395 2.00000 128 -3.1124 2.00000 129 -3.0974 2.00000 130 -3.0717 2.00000 131 -2.9808 2.00000 132 -2.9697 2.00000 133 -2.9374 2.00000 134 -2.9276 2.00000 135 -2.9190 2.00000 136 -2.8786 2.00000 137 -2.6940 2.00000 138 -2.6503 2.00000 139 -2.5954 2.00000 140 -2.4775 2.00000 141 -2.4508 2.00000 142 -2.3748 2.00000 143 -2.2899 2.00000 144 -2.2531 2.00000 145 -2.2362 2.00000 146 -2.1830 2.00000 147 -2.1612 2.00000 148 -1.7993 2.00000 149 -1.7624 2.00000 150 -1.7364 2.00000 151 -1.7225 2.00000 152 -1.6262 2.00000 153 -1.6048 2.00000 154 -1.4775 2.00000 155 -1.4457 2.00000 156 -1.1870 2.00000 157 -1.1724 2.00000 158 -1.1159 2.00000 159 -1.0940 2.00000 160 -0.7764 2.00000 161 -0.7303 2.00001 162 -0.6809 2.00007 163 -0.6622 2.00012 164 0.8122 -0.00000 165 0.8860 -0.00000 166 1.3712 -0.00000 167 1.4346 -0.00000 168 1.4621 -0.00000 169 1.5081 -0.00000 170 1.5162 -0.00000 171 1.5265 -0.00000 172 1.5586 -0.00000 173 1.5839 -0.00000 174 1.5972 -0.00000 175 1.6199 -0.00000 176 1.6244 -0.00000 177 1.6749 -0.00000 178 1.6935 -0.00000 179 1.9475 -0.00000 180 1.9921 -0.00000 181 2.1206 -0.00000 182 2.1697 -0.00000 183 2.2458 -0.00000 184 2.2769 -0.00000 185 2.3256 -0.00000 186 2.3646 -0.00000 187 2.4622 -0.00000 188 2.5089 -0.00000 189 2.5935 -0.00000 190 2.6071 -0.00000 191 2.8428 -0.00000 192 2.9231 -0.00000 193 2.9473 -0.00000 194 2.9510 -0.00000 195 2.9878 -0.00000 196 3.0057 -0.00000 197 3.0744 -0.00000 198 3.0878 -0.00000 199 3.4431 -0.00000 200 3.4996 -0.00000 201 3.5976 -0.00000 202 3.6516 -0.00000 203 3.6700 -0.00000 204 3.6913 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -26.2068 2.00000 2 -26.0488 2.00000 3 -25.8237 2.00000 4 -25.4373 2.00000 5 -25.3504 2.00000 6 -23.7262 2.00000 7 -21.0802 2.00000 8 -21.0618 2.00000 9 -21.0045 2.00000 10 -21.0021 2.00000 11 -20.9992 2.00000 12 -20.9970 2.00000 13 -20.9601 2.00000 14 -20.8700 2.00000 15 -20.7366 2.00000 16 -20.6294 2.00000 17 -20.3139 2.00000 18 -20.3116 2.00000 19 -20.3041 2.00000 20 -20.3002 2.00000 21 -20.2965 2.00000 22 -20.2408 2.00000 23 -16.4740 2.00000 24 -11.1795 2.00000 25 -11.1568 2.00000 26 -11.0876 2.00000 27 -11.0673 2.00000 28 -10.8859 2.00000 29 -10.7363 2.00000 30 -10.5340 2.00000 31 -10.5319 2.00000 32 -10.4008 2.00000 33 -10.1614 2.00000 34 -9.9823 2.00000 35 -9.9641 2.00000 36 -9.8638 2.00000 37 -9.6476 2.00000 38 -9.4254 2.00000 39 -9.3868 2.00000 40 -9.3605 2.00000 41 -9.3355 2.00000 42 -9.3221 2.00000 43 -9.3074 2.00000 44 -9.3002 2.00000 45 -9.2304 2.00000 46 -9.0172 2.00000 47 -8.9979 2.00000 48 -8.9267 2.00000 49 -8.8589 2.00000 50 -8.8379 2.00000 51 -8.8310 2.00000 52 -8.8074 2.00000 53 -8.6534 2.00000 54 -8.4820 2.00000 55 -8.2211 2.00000 56 -7.8450 2.00000 57 -7.7933 2.00000 58 -7.7117 2.00000 59 -7.6862 2.00000 60 -7.6801 2.00000 61 -7.6737 2.00000 62 -7.6653 2.00000 63 -7.6502 2.00000 64 -7.5665 2.00000 65 -7.4400 2.00000 66 -7.3815 2.00000 67 -6.7159 2.00000 68 -6.6292 2.00000 69 -6.6077 2.00000 70 -6.5359 2.00000 71 -6.4950 2.00000 72 -6.4462 2.00000 73 -6.4251 2.00000 74 -6.3801 2.00000 75 -6.3421 2.00000 76 -6.3361 2.00000 77 -6.2707 2.00000 78 -6.2326 2.00000 79 -6.1782 2.00000 80 -6.1030 2.00000 81 -6.0670 2.00000 82 -5.9782 2.00000 83 -5.9723 2.00000 84 -5.9346 2.00000 85 -5.8400 2.00000 86 -5.6908 2.00000 87 -5.6384 2.00000 88 -5.6207 2.00000 89 -5.5605 2.00000 90 -5.3801 2.00000 91 -5.3582 2.00000 92 -5.2513 2.00000 93 -5.1034 2.00000 94 -5.0888 2.00000 95 -5.0180 2.00000 96 -4.9972 2.00000 97 -4.9830 2.00000 98 -4.9282 2.00000 99 -4.8550 2.00000 100 -4.7942 2.00000 101 -4.6891 2.00000 102 -4.6541 2.00000 103 -4.6361 2.00000 104 -4.6171 2.00000 105 -4.6144 2.00000 106 -4.5773 2.00000 107 -4.5468 2.00000 108 -4.5111 2.00000 109 -4.4670 2.00000 110 -4.3715 2.00000 111 -4.3514 2.00000 112 -4.2761 2.00000 113 -4.1372 2.00000 114 -3.9420 2.00000 115 -3.8528 2.00000 116 -3.8191 2.00000 117 -3.8115 2.00000 118 -3.8054 2.00000 119 -3.7708 2.00000 120 -3.7172 2.00000 121 -3.6354 2.00000 122 -3.6159 2.00000 123 -3.5836 2.00000 124 -3.5800 2.00000 125 -3.5632 2.00000 126 -3.5254 2.00000 127 -3.5158 2.00000 128 -3.4983 2.00000 129 -3.4625 2.00000 130 -3.4433 2.00000 131 -3.4297 2.00000 132 -3.4165 2.00000 133 -3.3493 2.00000 134 -3.3127 2.00000 135 -3.1501 2.00000 136 -3.1484 2.00000 137 -3.1223 2.00000 138 -3.1129 2.00000 139 -2.9036 2.00000 140 -2.8367 2.00000 141 -2.8245 2.00000 142 -2.7854 2.00000 143 -2.5506 2.00000 144 -2.4353 2.00000 145 -2.4262 2.00000 146 -2.3679 2.00000 147 -2.3505 2.00000 148 -2.1105 2.00000 149 -2.0649 2.00000 150 -2.0271 2.00000 151 -1.9924 2.00000 152 -1.9775 2.00000 153 -1.9500 2.00000 154 -1.9235 2.00000 155 -1.9003 2.00000 156 -1.4655 2.00000 157 -1.4244 2.00000 158 -1.3639 2.00000 159 -1.3372 2.00000 160 -1.2812 2.00000 161 -1.2530 2.00000 162 -1.2391 2.00000 163 -1.2124 2.00000 164 1.3715 -0.00000 165 1.6269 -0.00000 166 1.6647 -0.00000 167 1.6796 -0.00000 168 1.6931 -0.00000 169 1.6973 -0.00000 170 1.7076 -0.00000 171 1.7132 -0.00000 172 1.7322 -0.00000 173 1.8260 -0.00000 174 1.8495 -0.00000 175 1.8848 -0.00000 176 1.8949 -0.00000 177 2.2584 -0.00000 178 2.2769 -0.00000 179 2.2890 -0.00000 180 2.3011 -0.00000 181 2.6101 -0.00000 182 2.6141 -0.00000 183 2.6255 -0.00000 184 2.6469 -0.00000 185 3.1411 -0.00000 186 3.1505 -0.00000 187 3.2042 -0.00000 188 3.2200 -0.00000 189 3.2230 -0.00000 190 3.2521 -0.00000 191 3.2848 -0.00000 192 3.3633 -0.00000 193 3.6162 -0.00000 194 3.6468 -0.00000 195 3.6524 -0.00000 196 3.6699 -0.00000 197 3.7662 -0.00000 198 3.8053 -0.00000 199 3.8221 -0.00000 200 3.8420 -0.00000 201 4.2531 -0.00000 202 4.2740 -0.00000 203 4.2929 -0.00000 204 4.3252 -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 19.125 26.687 0.002 0.001 0.000 0.003 0.001 0.000 26.687 37.243 0.002 0.001 0.000 0.004 0.002 0.000 0.002 0.002 4.285 -0.000 -0.000 7.990 -0.001 -0.000 0.001 0.001 -0.000 4.285 -0.000 -0.001 7.990 -0.000 0.000 0.000 -0.000 -0.000 4.285 -0.000 -0.000 7.990 0.003 0.004 7.990 -0.001 -0.000 14.910 -0.001 -0.000 0.001 0.002 -0.001 7.990 -0.000 -0.001 14.910 -0.000 0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909 total augmentation occupancy for first ion, spin component: 1 5.525 -2.060 -0.007 0.032 -0.000 0.006 -0.010 0.000 -2.060 0.880 -0.014 -0.031 0.000 0.001 0.007 -0.000 -0.007 -0.014 2.953 0.006 0.006 -0.660 0.003 -0.002 0.032 -0.031 0.006 2.891 0.007 0.003 -0.648 -0.002 -0.000 0.000 0.006 0.007 2.898 -0.002 -0.002 -0.642 0.006 0.001 -0.660 0.003 -0.002 0.156 -0.002 0.001 -0.010 0.007 0.003 -0.648 -0.002 -0.002 0.153 0.001 0.000 -0.000 -0.002 -0.002 -0.642 0.001 0.001 0.151 ------------------------ 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 29376.85686-34768.99589 28561.58422 51.13185 -12.50610 -85.69681 Hartree 33769.01996-28503.31604 32623.46075 -1.95553 28.87586 -8.93349 E(xc) -1328.97717 -1330.12015 -1327.91516 0.22926 -0.10208 -0.26293 Local -67400.49785 59009.26973-65421.68010 -42.97979 -27.77373 73.30514 n-local 904.62885 905.80807 904.73268 1.47568 -2.74779 -0.75130 augment -25.42277 -20.17014 -22.17864 -0.98969 1.03286 3.07342 Kinetic 4560.89025 4544.23391 4517.81041 -6.80875 12.43103 19.07568 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.0547919 -18.7338382 -19.6291786 0.1030197 -0.7899432 -0.1902850 in kB 0.8034953 -14.2706360 -14.9526680 0.0784760 -0.6017449 -0.1449510 external PRESSURE = -9.4732696 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 ----------------------------------------------------------------------------------------------- -.147E+00 0.143E+03 0.313E+01 0.135E+00 -.144E+03 -.333E+01 0.591E-02 0.604E+00 0.229E+00 -.595E-05 -.121E-03 0.494E-04 -.158E+00 0.848E+02 -.247E+01 0.117E+00 -.852E+02 0.192E+01 0.553E-01 0.392E+00 0.565E+00 -.678E-05 -.391E-04 -.132E-04 -.213E+00 0.144E+03 -.242E+01 0.171E+00 -.144E+03 0.271E+01 0.385E-01 0.542E+00 -.305E+00 -.328E-06 -.142E-03 0.252E-04 0.319E+00 0.890E+02 -.174E+00 -.383E+00 -.888E+02 0.314E+00 0.583E-01 -.230E+00 -.162E+00 0.415E-05 -.241E-04 0.429E-05 0.245E+00 -.317E+02 0.520E+02 0.406E+00 0.311E+02 -.543E+02 -.681E+00 0.554E+00 0.227E+01 -.215E-04 -.118E-03 -.184E-04 0.127E+02 -.385E+02 -.285E+02 -.128E+02 0.369E+02 0.304E+02 0.142E-01 0.157E+01 -.198E+01 0.500E-04 -.321E-04 0.846E-05 -.810E+00 0.262E+02 0.240E+01 0.832E+00 -.259E+02 -.271E+01 -.261E-01 -.402E+00 0.359E+00 -.980E-05 0.358E-04 0.269E-04 -.264E+01 0.212E+03 0.512E+02 0.264E+01 -.211E+03 -.528E+02 0.176E-02 -.113E+01 0.164E+01 0.208E-05 0.108E-03 -.192E-03 0.209E+01 0.293E+02 0.137E+00 -.199E+01 -.286E+02 0.334E+00 -.559E-01 -.674E+00 -.479E+00 0.189E-04 0.460E-04 0.152E-04 -.261E+01 0.214E+03 -.494E+02 0.261E+01 -.212E+03 0.510E+02 -.292E-02 -.137E+01 -.163E+01 0.144E-05 -.504E-04 -.768E-04 0.297E+01 -.341E+03 0.209E+02 -.146E+01 0.338E+03 -.227E+02 -.142E+01 0.230E+01 0.155E+01 -.557E-04 -.257E-03 0.306E-03 -.340E+00 0.143E+03 0.314E+01 0.306E+00 -.144E+03 -.330E+01 0.283E-01 0.242E+00 0.156E+00 -.766E-05 -.505E-04 -.414E-04 -.238E+00 0.892E+02 0.965E-01 0.269E+00 -.888E+02 -.333E+00 -.459E-01 -.469E+00 0.236E+00 -.682E-05 -.128E-04 0.912E-05 -.258E+00 0.142E+03 -.401E+01 0.202E+00 -.142E+03 0.409E+01 0.461E-01 0.320E+00 -.114E+00 0.735E-06 -.333E-04 -.350E-04 0.129E-01 0.830E+02 0.237E+01 -.747E-01 -.833E+02 -.180E+01 0.748E-01 0.291E+00 -.541E+00 0.460E-05 -.186E-04 -.233E-05 -.500E+01 -.469E+02 0.335E+02 0.516E+01 0.457E+02 -.354E+02 -.119E+00 0.125E+01 0.191E+01 -.190E-04 0.606E-04 0.518E-04 0.120E+02 -.265E+02 -.414E+02 -.120E+02 0.268E+02 0.439E+02 0.381E-01 -.411E+00 -.256E+01 0.502E-04 0.375E-05 -.241E-04 -.583E+00 0.269E+02 0.798E+00 0.701E+00 -.263E+02 -.924E+00 -.107E+00 -.576E+00 0.153E+00 -.132E-04 0.807E-04 -.485E-05 -.274E+01 0.214E+03 0.497E+02 0.274E+01 -.213E+03 -.513E+02 0.855E-02 -.137E+01 0.168E+01 -.143E-04 0.289E-04 0.159E-03 0.208E+01 0.214E+02 -.338E+01 -.209E+01 -.211E+02 0.347E+01 0.144E-01 -.236E+00 -.795E-01 0.140E-04 0.749E-04 -.308E-04 -.261E+01 0.212E+03 -.516E+02 0.262E+01 -.211E+03 0.533E+02 -.153E-01 -.113E+01 -.170E+01 -.501E-05 0.106E-03 0.544E-04 -.317E+00 0.144E+03 0.293E+01 0.290E+00 -.144E+03 -.323E+01 0.372E-01 0.561E+00 0.319E+00 0.346E-05 -.120E-03 0.512E-04 0.607E-01 0.859E+02 -.178E+01 -.535E-01 -.863E+02 0.133E+01 -.755E-02 0.427E+00 0.447E+00 0.693E-05 -.289E-04 -.109E-04 -.327E+00 0.144E+03 -.245E+01 0.314E+00 -.144E+03 0.274E+01 0.236E-01 0.525E+00 -.324E+00 -.227E-05 -.138E-03 0.221E-04 -.110E+00 0.888E+02 -.228E+00 0.224E+00 -.886E+02 0.348E+00 -.987E-01 -.310E+00 -.142E+00 -.536E-05 -.197E-04 0.534E-05 -.443E+01 -.106E+01 0.438E+02 0.450E+01 -.977E+00 -.474E+02 -.792E-01 0.211E+01 0.361E+01 0.140E-04 -.178E-03 -.117E-03 -.850E+01 -.400E+02 -.326E+02 0.850E+01 0.387E+02 0.344E+02 -.451E-01 0.136E+01 -.179E+01 -.305E-04 -.256E-04 0.177E-04 0.125E+01 0.314E+02 0.101E+01 -.117E+01 -.306E+02 -.163E+01 -.987E-01 -.718E+00 0.572E+00 0.118E-04 0.641E-04 0.244E-04 -.267E+01 0.212E+03 0.512E+02 0.267E+01 -.211E+03 -.528E+02 0.134E-01 -.117E+01 0.163E+01 0.155E-05 0.811E-04 -.176E-03 -.198E+01 0.290E+02 -.134E+01 0.189E+01 -.285E+02 0.175E+01 0.475E-01 -.521E+00 -.340E+00 -.182E-04 0.492E-04 0.103E-04 -.276E+01 0.213E+03 -.494E+02 0.276E+01 -.212E+03 0.510E+02 0.162E-01 -.135E+01 -.164E+01 -.993E-05 -.209E-04 -.505E-04 -.250E+00 0.143E+03 0.319E+01 0.221E+00 -.144E+03 -.332E+01 0.372E-01 0.344E+00 0.146E+00 0.626E-05 -.505E-04 -.427E-04 0.417E+00 0.892E+02 0.724E+00 -.405E+00 -.889E+02 -.833E+00 0.953E-02 -.305E+00 0.137E+00 0.731E-05 -.376E-05 0.977E-05 -.266E+00 0.142E+03 -.388E+01 0.273E+00 -.143E+03 0.396E+01 0.746E-02 0.364E+00 -.900E-01 -.279E-05 -.335E-04 -.320E-04 -.104E+00 0.844E+02 0.220E+01 0.146E+00 -.849E+02 -.157E+01 -.507E-01 0.374E+00 -.619E+00 -.495E-05 -.154E-04 -.491E-05 0.832E+01 -.365E+02 0.315E+02 -.883E+01 0.350E+02 -.334E+02 0.415E+00 0.148E+01 0.186E+01 0.365E-04 0.170E-03 0.996E-04 -.727E+01 -.104E+02 -.436E+02 0.749E+01 0.803E+01 0.476E+02 -.297E+00 0.251E+01 -.398E+01 -.279E-04 -.258E-03 0.161E-03 0.920E+00 0.304E+02 -.593E+00 -.987E+00 -.301E+02 0.551E+00 0.657E-01 -.241E+00 0.310E-01 0.110E-04 0.730E-04 -.127E-04 -.275E+01 0.214E+03 0.498E+02 0.274E+01 -.213E+03 -.514E+02 0.119E-01 -.141E+01 0.163E+01 -.788E-05 -.359E-04 0.208E-03 -.145E+01 0.271E+02 -.146E+01 0.147E+01 -.270E+02 0.130E+01 -.721E-02 -.753E-01 0.108E+00 -.103E-04 0.798E-04 -.214E-04 -.269E+01 0.212E+03 -.516E+02 0.269E+01 -.211E+03 0.533E+02 0.192E-01 -.112E+01 -.170E+01 -.774E-06 0.139E-03 0.692E-04 0.148E+02 -.333E+03 -.537E+02 -.151E+02 0.331E+03 0.536E+02 0.283E+00 0.191E+01 0.135E+00 -.298E-04 -.642E-04 -.114E-03 -.297E+01 -.181E+03 0.177E+02 0.420E+01 0.171E+03 -.239E+01 -.114E+01 0.997E+01 -.152E+02 -.706E-04 0.135E-03 -.748E-04 0.212E+01 -.448E+03 0.125E+01 0.203E+02 0.469E+03 0.621E+01 -.223E+02 -.209E+02 -.744E+01 0.178E-03 -.469E-03 0.118E-03 0.258E+02 0.625E+03 0.502E+02 -.495E+02 -.646E+03 -.566E+02 0.236E+02 0.208E+02 0.643E+01 0.380E-04 0.722E-03 -.464E-03 0.262E+02 0.627E+03 -.499E+02 -.500E+02 -.648E+03 0.566E+02 0.238E+02 0.208E+02 -.668E+01 -.864E-05 0.590E-04 0.787E-04 -.572E+01 -.438E+03 0.150E+02 0.285E+02 0.458E+03 -.220E+02 -.227E+02 -.204E+02 0.688E+01 0.769E-04 -.351E-03 -.126E-03 -.247E+02 -.356E+03 -.858E+02 0.596E+02 0.363E+03 0.821E+02 -.348E+02 -.700E+01 0.372E+01 0.296E-03 -.225E-03 -.173E-03 0.262E+02 0.627E+03 0.505E+02 -.500E+02 -.648E+03 -.571E+02 0.238E+02 0.209E+02 0.660E+01 -.101E-03 0.187E-03 0.308E-03 0.259E+02 0.622E+03 -.506E+02 -.496E+02 -.642E+03 0.568E+02 0.236E+02 0.204E+02 -.618E+01 -.173E-04 0.863E-03 0.742E-04 0.221E+02 -.292E+03 0.412E+02 -.489E+02 0.288E+03 -.168E+02 0.266E+02 0.321E+01 -.243E+02 -.973E-04 -.354E-03 0.191E-03 -.497E+02 -.446E+03 -.122E+02 0.714E+02 0.467E+03 0.193E+02 -.216E+02 -.216E+02 -.702E+01 -.702E-04 -.361E-03 0.916E-04 0.258E+02 0.625E+03 0.503E+02 -.494E+02 -.646E+03 -.568E+02 0.236E+02 0.209E+02 0.646E+01 0.111E-04 0.735E-03 -.452E-03 0.260E+02 0.626E+03 -.499E+02 -.497E+02 -.647E+03 0.566E+02 0.238E+02 0.209E+02 -.669E+01 -.915E-04 0.174E-04 0.896E-04 -.410E+02 -.462E+03 0.873E+01 0.631E+02 0.483E+03 -.155E+02 -.221E+02 -.213E+02 0.678E+01 0.716E-06 -.404E-03 -.157E-03 0.651E+01 -.194E+03 -.364E+02 -.100E+02 0.184E+03 0.214E+02 0.341E+01 0.100E+02 0.152E+02 -.918E-04 -.180E-03 -.164E-03 0.261E+02 0.626E+03 0.506E+02 -.499E+02 -.647E+03 -.572E+02 0.238E+02 0.208E+02 0.663E+01 -.988E-04 0.241E-03 0.300E-03 0.259E+02 0.623E+03 -.506E+02 -.495E+02 -.643E+03 0.568E+02 0.236E+02 0.206E+02 -.620E+01 0.194E-04 0.952E-03 0.615E-04 0.404E+02 -.848E+02 0.336E+02 -.456E+02 0.857E+02 -.382E+02 0.511E+01 -.853E+00 0.463E+01 0.457E-05 -.124E-03 -.126E-04 -.412E+02 0.109E+03 -.312E+02 0.465E+02 -.110E+03 0.359E+02 -.528E+01 0.779E+00 -.470E+01 0.607E-04 0.156E-03 0.523E-05 -.416E+02 0.110E+03 0.315E+02 0.469E+02 -.111E+03 -.362E+02 -.530E+01 0.842E+00 0.473E+01 0.344E-04 0.374E-04 -.527E-05 0.436E+02 -.853E+02 -.282E+02 -.489E+02 0.863E+02 0.327E+02 0.528E+01 -.103E+01 -.445E+01 0.152E-03 -.122E-03 -.109E-03 0.535E+02 -.107E+03 -.210E+01 -.601E+02 0.112E+03 -.154E+00 0.647E+01 -.472E+01 0.223E+01 -.391E-05 -.955E-04 -.417E-04 -.416E+02 0.110E+03 -.313E+02 0.469E+02 -.111E+03 0.361E+02 -.530E+01 0.842E+00 -.473E+01 -.135E-04 0.512E-04 0.400E-04 -.412E+02 0.109E+03 0.307E+02 0.465E+02 -.110E+03 -.354E+02 -.528E+01 0.840E+00 0.468E+01 -.425E-04 0.167E-03 0.105E-04 -.404E+02 -.121E+03 0.317E+02 0.459E+02 0.128E+03 -.328E+02 -.542E+01 -.626E+01 0.108E+01 0.983E-04 -.436E-04 0.269E-04 0.363E+02 -.807E+02 0.318E+02 -.413E+02 0.815E+02 -.363E+02 0.503E+01 -.761E+00 0.447E+01 -.448E-04 -.937E-04 -.415E-04 -.414E+02 0.109E+03 -.311E+02 0.467E+02 -.110E+03 0.358E+02 -.529E+01 0.813E+00 -.470E+01 0.306E-04 0.154E-03 -.238E-04 -.417E+02 0.110E+03 0.315E+02 0.470E+02 -.110E+03 -.362E+02 -.530E+01 0.829E+00 0.473E+01 0.426E-04 0.336E-04 -.158E-04 0.357E+02 -.834E+02 -.335E+02 -.408E+02 0.841E+02 0.381E+02 0.508E+01 -.763E+00 -.460E+01 0.454E-04 -.114E-03 -.679E-04 -.416E+02 0.110E+03 -.314E+02 0.469E+02 -.110E+03 0.361E+02 -.530E+01 0.820E+00 -.473E+01 -.718E-04 0.494E-04 -.720E-05 -.412E+02 0.109E+03 0.308E+02 0.465E+02 -.110E+03 -.354E+02 -.527E+01 0.814E+00 0.468E+01 -.330E-04 0.172E-03 0.162E-05 0.127E+02 -.384E+02 0.361E+01 -.124E+02 0.308E+02 -.508E+01 -.254E+00 0.795E+01 0.151E+01 0.339E-04 -.656E-04 -.128E-04 0.957E+02 -.483E+03 -.634E+02 -.109E+03 0.488E+03 0.757E+02 0.136E+02 -.498E+01 -.123E+02 -.693E-04 -.865E-03 -.587E-04 -.235E+03 -.755E+03 -.118E+03 0.279E+03 0.770E+03 0.112E+03 -.443E+02 -.150E+02 0.658E+01 -.173E-03 -.164E-02 -.225E-03 0.215E+02 -.795E+03 0.355E+03 -.164E+02 0.814E+03 -.401E+03 -.503E+01 -.194E+02 0.456E+02 0.182E-03 -.159E-02 0.588E-03 0.708E+02 -.794E+03 -.339E+03 -.874E+02 0.816E+03 0.380E+03 0.166E+02 -.221E+02 -.409E+02 -.322E-03 -.146E-02 -.144E-03 0.186E+03 -.765E+03 0.842E+01 -.227E+03 0.779E+03 0.640E+01 0.411E+02 -.134E+02 -.148E+02 0.425E-03 -.154E-02 0.153E-03 0.490E+02 -.792E+03 -.688E+02 -.506E+02 0.843E+03 0.786E+02 0.160E+01 -.518E+02 -.987E+01 0.255E-03 -.347E-03 -.172E-03 -.224E+03 -.888E+03 0.276E+03 0.253E+03 0.908E+03 -.301E+03 -.288E+02 -.202E+02 0.249E+02 -.690E-03 -.161E-02 0.406E-03 ----------------------------------------------------------------------------------------------- -.668E+02 0.438E+02 0.158E+02 -.114E-12 0.182E-11 -.171E-12 0.668E+02 -.438E+02 -.158E+02 -.199E-03 -.802E-02 0.362E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50483 7.79260 0.68905 -0.006876 0.007359 0.019157 6.50768 9.75444 4.81455 0.013686 -0.009523 0.014971 0.75722 7.78584 2.08869 -0.004637 0.010935 -0.015819 0.75287 9.71739 3.44766 -0.005917 -0.016954 -0.021655 6.54957 13.66989 4.73096 -0.030042 -0.008669 -0.018840 0.77391 13.58803 3.33064 -0.006994 -0.001147 -0.036937 6.51468 11.63717 0.67768 -0.004163 -0.086663 0.052261 6.47704 5.81684 4.78999 0.000723 -0.008427 0.015144 0.74820 11.61021 2.06401 0.046430 -0.030346 -0.007008 0.72857 5.79969 3.40566 -0.003500 -0.001015 -0.018145 2.54208 16.61745 5.59362 0.081194 -0.143301 -0.291811 6.50887 7.79795 6.12565 -0.005611 -0.002564 -0.001426 6.51129 9.72795 10.16506 -0.015898 -0.047119 -0.000946 0.76196 7.82009 7.51415 -0.010959 -0.039417 -0.030597 0.76198 9.79276 8.80879 0.012389 -0.040016 0.031055 6.53541 13.63917 10.26649 0.037821 -0.028147 0.046818 0.81628 13.70140 8.96158 -0.002047 -0.099951 -0.038937 6.51478 11.73687 6.11558 0.010857 0.013033 0.026178 6.47708 5.79991 10.21291 0.003066 0.015953 0.017348 0.75717 11.78039 7.51488 0.002462 0.031106 0.009226 0.73160 5.82569 8.83202 -0.000145 -0.020194 0.001881 2.67350 7.78618 0.68930 0.009730 0.018102 0.022067 2.67511 9.75008 4.79954 -0.000914 0.041089 -0.004854 4.58929 7.79453 2.09205 0.009552 -0.009718 -0.031614 4.59902 9.72709 3.45117 0.014354 -0.048534 -0.021184 2.69952 13.59440 4.66512 -0.008132 0.073244 0.019229 4.64892 13.61007 3.34817 -0.042563 0.024664 -0.002489 2.69376 11.59527 0.74290 -0.018209 0.014667 -0.046923 2.64411 5.81684 4.78818 0.005781 -0.027413 0.002199 4.62582 11.62091 2.07366 -0.039974 0.004202 0.066735 4.56054 5.80410 3.40629 0.009501 0.009562 -0.017584 2.67241 7.79760 6.11808 0.007552 -0.000870 0.011416 2.67492 9.72222 10.17159 0.021495 -0.004594 0.028314 4.58788 7.80915 7.50707 0.013849 -0.010185 -0.003926 4.59262 9.77672 8.81355 -0.009531 -0.040916 0.013034 2.71869 13.58199 10.32808 -0.091922 0.007084 0.005531 4.60379 13.64911 8.93535 -0.078516 0.180226 -0.058043 2.66957 11.71488 6.12638 -0.001840 0.112833 -0.011273 2.64545 5.79705 10.21502 0.009798 -0.000503 0.020226 4.59541 11.75191 7.49736 0.006732 -0.016459 -0.052297 4.56002 5.81810 8.83187 0.012242 -0.008524 -0.009885 4.64364 16.68233 7.98238 -0.014917 0.006128 0.076080 2.64046 15.01776 5.56001 0.085258 -0.038641 0.051711 0.84356 14.93910 2.31237 0.045339 -0.017889 0.029445 2.56346 4.51500 5.86219 -0.021531 -0.010267 -0.009931 0.64596 4.48794 2.34270 -0.018473 0.003589 0.015817 2.79213 14.92285 0.51719 0.063064 -0.013766 -0.048560 1.00456 15.16732 8.19601 0.112563 0.067015 -0.032376 2.56280 4.48809 0.44349 -0.019254 -0.002909 -0.017402 0.64901 4.53347 7.74595 -0.021629 0.006179 0.013458 6.52137 15.02229 5.72091 -0.152588 -0.176151 0.012234 4.69499 14.95145 2.32240 0.070842 -0.027610 0.022812 6.39469 4.51492 5.86452 -0.018016 -0.000053 -0.014142 4.47931 4.49254 2.34277 -0.016961 0.012203 0.017316 6.58898 14.96416 0.47476 0.034104 0.026670 -0.015430 4.52926 15.08382 8.04527 -0.129159 -0.143579 0.186105 6.39413 4.49029 0.44126 -0.013377 0.016796 -0.021527 4.47960 4.52457 7.74740 -0.019961 0.005323 0.014230 0.08985 15.02983 1.64916 -0.044045 0.009072 0.008316 7.15292 4.43627 6.51878 0.018793 0.007181 0.009624 1.40236 4.40124 1.68876 0.017243 0.013194 -0.004457 2.01764 15.03741 1.15095 -0.020490 -0.030375 0.023801 0.22823 15.69667 7.94397 -0.109177 0.016579 -0.024828 7.15032 4.40350 1.09560 0.016474 0.013300 0.004220 1.40819 4.44593 7.09373 0.019697 0.012438 -0.006106 7.16522 15.73313 5.57128 0.111943 0.176108 -0.053257 3.93127 15.02987 1.66277 -0.024563 -0.008691 0.026719 3.32221 4.43186 6.51479 0.019688 0.010269 0.013488 5.23552 4.40762 1.68844 0.014977 0.009335 -0.006254 5.83317 15.04225 1.13924 -0.038327 0.000384 0.030190 3.31917 4.40439 1.09797 0.015383 0.009632 0.005336 5.23873 4.44084 7.09447 0.019206 0.009062 -0.005411 3.15418 19.18077 7.26703 0.043304 0.399152 0.045858 3.75038 17.36671 6.62732 0.003803 0.183158 -0.044323 6.16238 17.11387 7.78394 0.214141 0.036928 0.191062 2.70049 17.23293 4.14154 0.029701 0.114556 -0.027169 4.10280 17.37736 9.30898 0.026919 -0.145745 -0.069381 1.06770 17.00396 6.09024 0.036010 0.165005 0.038465 3.12265 20.12116 7.44686 -0.039456 -0.467580 -0.072951 4.75343 17.98111 5.75699 -0.237351 -0.058894 -0.043384 ----------------------------------------------------------------------------------- total drift: 0.049025 -0.000548 -0.005734 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7582059427 eV energy without entropy= -445.7614307603 energy(sigma->0) = -445.75928088 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.925 0.057 1.705 2 0.722 0.931 0.062 1.715 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.719 5 0.705 0.925 0.155 1.785 6 0.708 0.933 0.149 1.791 7 0.724 0.947 0.061 1.731 8 0.706 0.915 0.147 1.769 9 0.723 0.947 0.061 1.731 10 0.706 0.917 0.148 1.771 11 0.629 0.958 0.490 2.077 12 0.724 0.930 0.058 1.711 13 0.722 0.936 0.063 1.721 14 0.724 0.928 0.058 1.709 15 0.722 0.929 0.062 1.713 16 0.708 0.933 0.151 1.792 17 0.706 0.926 0.160 1.792 18 0.723 0.928 0.057 1.708 19 0.706 0.916 0.147 1.770 20 0.724 0.923 0.056 1.703 21 0.706 0.915 0.147 1.769 22 0.723 0.926 0.057 1.707 23 0.722 0.930 0.061 1.713 24 0.723 0.926 0.057 1.706 25 0.722 0.935 0.063 1.720 26 0.708 0.912 0.151 1.771 27 0.708 0.928 0.150 1.786 28 0.723 0.949 0.061 1.733 29 0.706 0.917 0.148 1.770 30 0.723 0.946 0.061 1.730 31 0.706 0.917 0.147 1.770 32 0.724 0.930 0.058 1.712 33 0.722 0.934 0.062 1.718 34 0.724 0.928 0.057 1.709 35 0.722 0.929 0.061 1.712 36 0.708 0.934 0.150 1.792 37 0.706 0.909 0.149 1.764 38 0.722 0.928 0.057 1.707 39 0.706 0.918 0.148 1.772 40 0.722 0.927 0.057 1.706 41 0.706 0.915 0.147 1.769 42 0.628 0.958 0.492 2.077 43 1.236 2.975 0.005 4.216 44 1.247 2.932 0.009 4.188 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.246 2.935 0.009 4.191 48 1.246 2.941 0.010 4.197 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.939 0.010 4.195 52 1.247 2.932 0.009 4.188 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.969 0.005 4.210 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.138 0.006 0.000 0.144 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.151 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.152 0.006 0.000 0.158 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.140 0.007 0.001 0.147 74 0.988 2.062 0.019 3.069 75 1.473 3.755 0.006 5.234 76 1.475 3.750 0.006 5.231 77 1.476 3.745 0.006 5.227 78 1.473 3.754 0.005 5.232 79 1.473 3.740 0.008 5.220 80 1.494 3.632 0.009 5.135 -------------------------------------------------- tot 61.79 110.55 5.01 177.35 total amount of memory used by VASP MPI-rank0 810203. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9188. 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): 712.090 User time (sec): 710.442 System time (sec): 1.648 Elapsed time (sec): 712.139 Maximum memory used (kb): 1569744. Average memory used (kb): N/A Minor page faults: 163447 Major page faults: 0 Voluntary context switches: 7576