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 18:44:41 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 0.307 0.064- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39 4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36 5 0.855 0.541 0.437- 51 1.68 27 2.35 6 2.36 18 2.38 6 0.103 0.537 0.308- 44 1.69 26 2.34 5 2.36 9 2.36 7 0.850 0.459 0.065- 13 2.35 9 2.36 30 2.36 16 2.38 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.459 0.192- 4 2.35 28 2.35 7 2.36 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39 11 0.327 0.655 0.517- 76 1.59 43 1.60 78 1.61 74 1.77 12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.36 8 2.39 13 0.849 0.384 0.938- 7 2.35 35 2.35 15 2.35 1 2.37 14 0.099 0.309 0.693- 12 2.36 32 2.37 15 2.37 21 2.40 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39 16 0.850 0.538 0.947- 55 1.69 37 2.36 17 2.36 7 2.38 17 0.104 0.542 0.824- 48 1.67 36 2.33 16 2.36 20 2.40 18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.099 0.466 0.692- 18 2.36 38 2.36 15 2.39 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40 22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.39 23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.38 24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 2 2.35 30 2.35 23 2.35 24 2.36 26 0.354 0.537 0.430- 43 1.70 6 2.34 27 2.34 38 2.37 27 0.607 0.538 0.309- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.351 0.458 0.068- 33 2.34 36 2.35 9 2.35 30 2.35 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.35 28 2.35 7 2.36 27 2.37 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 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 12 2.36 32 2.37 35 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39 36 0.349 0.536 0.952- 47 1.69 17 2.33 37 2.34 28 2.35 37 0.596 0.540 0.824- 56 1.69 36 2.34 16 2.36 40 2.39 38 0.349 0.464 0.565- 40 2.36 20 2.36 26 2.37 23 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39 40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.39 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.609 0.659 0.736- 77 1.58 75 1.60 56 1.60 74 1.76 43 0.353 0.592 0.521- 11 1.60 26 1.70 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.69 48 0.139 0.601 0.759- 63 0.97 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.852 0.594 0.529- 66 0.97 5 1.68 52 0.613 0.591 0.213- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.590 0.596 0.741- 42 1.60 37 1.69 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.593 0.106- 47 1.01 63 0.036 0.620 0.731- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.941 0.621 0.518- 51 0.97 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.423 0.755 0.662- 79 0.94 74 0.482 0.686 0.615- 80 1.46 42 1.76 11 1.77 75 0.805 0.679 0.718- 42 1.60 76 0.342 0.680 0.383- 11 1.59 77 0.544 0.684 0.862- 42 1.58 78 0.134 0.671 0.562- 11 1.61 79 0.415 0.791 0.682- 73 0.94 80 0.604 0.714 0.535- 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) 0.848658130 0.307390510 0.063640900 0.849432440 0.385153110 0.443959180 0.098624120 0.307264870 0.192319490 0.098748410 0.383437350 0.318231450 0.855212360 0.540534250 0.436568400 0.102747310 0.537425490 0.307685440 0.849707190 0.458946490 0.064980840 0.845137270 0.229514690 0.442012760 0.099481780 0.458577250 0.191639570 0.094979900 0.228754080 0.314069390 0.327161550 0.654990690 0.516715220 0.849064450 0.307870210 0.565288360 0.849252560 0.383856430 0.938358200 0.099030860 0.308553060 0.693270610 0.099697580 0.386882680 0.813349080 0.849513870 0.538157710 0.947041140 0.104091250 0.542237920 0.824163130 0.850526050 0.463814550 0.563775560 0.845053850 0.228730750 0.942537890 0.098968180 0.465906360 0.692429060 0.095218580 0.229618580 0.815133780 0.348754410 0.307418250 0.063674980 0.348771030 0.385402050 0.443569200 0.598688080 0.307407740 0.192359460 0.599530900 0.383537400 0.318690160 0.354326950 0.537291060 0.430448090 0.607104970 0.538329590 0.308710210 0.350814810 0.458359060 0.067699490 0.345034000 0.229380000 0.441832630 0.601187160 0.459093160 0.193115730 0.595101580 0.228975580 0.314194890 0.348653460 0.307892180 0.564882300 0.349695850 0.383999690 0.938969600 0.598730220 0.308219930 0.692794680 0.599233310 0.386145260 0.813165200 0.348921200 0.536482510 0.951500100 0.595701750 0.539558940 0.824271310 0.348995060 0.463663140 0.564776920 0.345182200 0.228714560 0.942657790 0.600007940 0.464499710 0.690807710 0.595045310 0.229466980 0.814945290 0.608660540 0.659094850 0.735578660 0.352718150 0.592341160 0.520689560 0.111262650 0.590207560 0.212548830 0.334300310 0.177916830 0.540793690 0.083991150 0.176924930 0.216163900 0.363352710 0.589113670 0.046097830 0.138878330 0.600926610 0.758635880 0.334123900 0.177014760 0.040898070 0.084356310 0.178712880 0.714632100 0.851828140 0.593629710 0.528923820 0.613255910 0.590879640 0.213086840 0.834123070 0.178125260 0.541137060 0.584297670 0.177203260 0.216139780 0.860890750 0.590254110 0.044157680 0.589521120 0.596039160 0.740862750 0.834202430 0.177044810 0.040792510 0.584198420 0.178429530 0.714844160 0.012279510 0.593074260 0.151146360 0.933235890 0.175081050 0.601526830 0.182859500 0.173662160 0.155789480 0.263331720 0.593456440 0.105619120 0.036232990 0.619889460 0.730620400 0.933040100 0.173771610 0.101198180 0.183632910 0.175415150 0.654429900 0.940727490 0.620709130 0.518333120 0.513294110 0.593320710 0.152278740 0.433339820 0.174763230 0.601186050 0.683109000 0.173912820 0.155733850 0.761944070 0.593803970 0.105162890 0.432974960 0.173798330 0.101289210 0.683412990 0.175257410 0.654552450 0.423313620 0.755306900 0.662382300 0.481674560 0.685635370 0.615253170 0.805491070 0.678524650 0.717574240 0.341826730 0.679713460 0.382692850 0.543994850 0.683635180 0.861878210 0.134459700 0.671125590 0.562036550 0.414510570 0.791366990 0.682055420 0.603607030 0.713897910 0.535293640 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) 0.84865813 0.30739051 0.06364090 0.84943244 0.38515311 0.44395918 0.09862412 0.30726487 0.19231949 0.09874841 0.38343735 0.31823145 0.85521236 0.54053425 0.43656840 0.10274731 0.53742549 0.30768544 0.84970719 0.45894649 0.06498084 0.84513727 0.22951469 0.44201276 0.09948178 0.45857725 0.19163957 0.09497990 0.22875408 0.31406939 0.32716155 0.65499069 0.51671522 0.84906445 0.30787021 0.56528836 0.84925256 0.38385643 0.93835820 0.09903086 0.30855306 0.69327061 0.09969758 0.38688268 0.81334908 0.84951387 0.53815771 0.94704114 0.10409125 0.54223792 0.82416313 0.85052605 0.46381455 0.56377556 0.84505385 0.22873075 0.94253789 0.09896818 0.46590636 0.69242906 0.09521858 0.22961858 0.81513378 0.34875441 0.30741825 0.06367498 0.34877103 0.38540205 0.44356920 0.59868808 0.30740774 0.19235946 0.59953090 0.38353740 0.31869016 0.35432695 0.53729106 0.43044809 0.60710497 0.53832959 0.30871021 0.35081481 0.45835906 0.06769949 0.34503400 0.22938000 0.44183263 0.60118716 0.45909316 0.19311573 0.59510158 0.22897558 0.31419489 0.34865346 0.30789218 0.56488230 0.34969585 0.38399969 0.93896960 0.59873022 0.30821993 0.69279468 0.59923331 0.38614526 0.81316520 0.34892120 0.53648251 0.95150010 0.59570175 0.53955894 0.82427131 0.34899506 0.46366314 0.56477692 0.34518220 0.22871456 0.94265779 0.60000794 0.46449971 0.69080771 0.59504531 0.22946698 0.81494529 0.60866054 0.65909485 0.73557866 0.35271815 0.59234116 0.52068956 0.11126265 0.59020756 0.21254883 0.33430031 0.17791683 0.54079369 0.08399115 0.17692493 0.21616390 0.36335271 0.58911367 0.04609783 0.13887833 0.60092661 0.75863588 0.33412390 0.17701476 0.04089807 0.08435631 0.17871288 0.71463210 0.85182814 0.59362971 0.52892382 0.61325591 0.59087964 0.21308684 0.83412307 0.17812526 0.54113706 0.58429767 0.17720326 0.21613978 0.86089075 0.59025411 0.04415768 0.58952112 0.59603916 0.74086275 0.83420243 0.17704481 0.04079251 0.58419842 0.17842953 0.71484416 0.01227951 0.59307426 0.15114636 0.93323589 0.17508105 0.60152683 0.18285950 0.17366216 0.15578948 0.26333172 0.59345644 0.10561912 0.03623299 0.61988946 0.73062040 0.93304010 0.17377161 0.10119818 0.18363291 0.17541515 0.65442990 0.94072749 0.62070913 0.51833312 0.51329411 0.59332071 0.15227874 0.43333982 0.17476323 0.60118605 0.68310900 0.17391282 0.15573385 0.76194407 0.59380397 0.10516289 0.43297496 0.17379833 0.10128921 0.68341299 0.17525741 0.65455245 0.42331362 0.75530690 0.66238230 0.48167456 0.68563537 0.61525317 0.80549107 0.67852465 0.71757424 0.34182673 0.67971346 0.38269285 0.54399485 0.68363518 0.86187821 0.13445970 0.67112559 0.56203655 0.41451057 0.79136699 0.68205542 0.60360703 0.71389791 0.53529364 position of ions in cartesian coordinates (Angst): 6.50335212 7.78503353 0.68969298 6.50928573 9.75446469 4.81130106 0.75576649 7.78185155 2.08421632 0.75671894 9.71101101 3.44875696 6.55357784 13.68967852 4.73120526 0.78736291 13.61094544 3.33446711 6.51139117 11.62337060 0.70421426 6.47637141 5.81273494 4.79020720 0.76233883 11.61401915 2.07684785 0.72784047 5.79347158 3.40365164 2.50707167 16.58842521 5.59977719 6.50646579 7.79718251 6.12617693 6.50790729 9.72162472 10.16923179 0.75888338 7.81447651 7.51315385 0.76399253 9.79826813 8.81447545 6.50990974 13.62948980 10.26333106 0.79766166 13.73282601 8.93167012 6.51766617 11.74666006 6.10978233 6.47573216 5.79288072 10.21452817 0.75840306 11.79963765 7.50403375 0.72966950 5.81536608 8.83381671 2.67253992 7.78573608 0.69006231 2.67266728 9.76076940 4.80707475 4.58780663 7.78546990 2.08464948 4.59426524 9.71354490 3.45372812 2.71524285 13.60754084 4.66487787 4.65230610 13.63384286 3.34557281 2.68832897 11.60849323 0.73367697 2.64403005 5.80932376 4.78825509 4.60695733 11.62708519 2.09284538 4.56032292 5.79908133 3.40501171 2.67176633 7.79773893 6.12177635 2.67975427 9.72525295 10.17585769 4.58812955 7.80603959 7.50799607 4.59198478 9.77959208 8.81248270 2.67381805 13.58706334 10.31165397 4.56492208 13.66497763 8.93284250 2.67438404 11.74282542 6.12063432 2.64516572 5.79247069 10.21582756 4.59792085 11.76401256 7.48646276 4.55989172 5.81152663 8.83177399 4.66422658 16.69236799 7.97165719 2.70291446 15.00175069 5.64284814 0.85261681 14.94771471 2.30344693 2.56177671 4.50595722 5.86072182 0.64363258 4.48083616 2.34262439 2.78440815 14.92001063 0.49957417 1.06423853 15.21918751 8.22153428 2.56042486 4.48311121 0.44322302 0.64643084 4.52611814 7.74465387 6.52764422 15.03438476 5.73208496 4.69944136 14.96473594 2.30927749 6.39196850 4.51123596 5.86444301 4.47753147 4.48788520 2.34236299 6.59709191 14.94889364 0.47854826 4.51755929 15.09540697 8.02892225 6.39257664 4.48387227 0.44207904 4.47677091 4.51894196 7.74695202 0.09409911 15.02031732 1.63801240 7.15147995 4.43413769 6.51890265 1.40127063 4.39820260 1.68833110 2.01793730 15.02999649 1.14462186 0.27765703 15.69944444 7.91792324 7.14997959 4.40097455 1.09671099 1.40719735 4.44259917 7.09222698 7.20888883 15.72020357 5.61731079 3.93342409 15.02655897 1.65028430 3.32072637 4.42608852 6.51520953 5.23473258 4.40455086 1.68772822 5.83885360 15.03879811 1.13967758 3.31793042 4.40165127 1.09769750 5.23706208 4.43860422 7.09355508 3.24389460 19.12905361 7.17840920 3.69112032 17.36453851 6.66765857 6.17255862 17.18445099 7.77653861 2.61945241 17.21455903 4.14734192 4.16868694 17.31388130 9.34039825 1.03037813 16.99706092 6.09093622 3.17643595 20.04231866 7.39161192 4.62550103 18.08032125 5.80111635 -------------------------------------------------------------------------------------------------------- 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 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. 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 2364 Maximum index for augmentation-charges 4212 (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 : 1696 total energy-change (2. order) : 0.2100690E+04 (-0.1160474E+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 = 23126.90819043 -Hartree energ DENC = -37302.63337918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31194883 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02346271 eigenvalues EBANDS = -533.96104764 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.68960262 eV energy without entropy = 2100.71306533 energy(sigma->0) = 2100.69742352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2239038E+04 (-0.2147881E+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 = 23126.90819043 -Hartree energ DENC = -37302.63337918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31194883 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00348310 eigenvalues EBANDS = -2773.02639522 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.34879915 eV energy without entropy = -138.35228225 energy(sigma->0) = -138.34996018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3241251E+03 (-0.3209148E+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 = 23126.90819043 -Hartree energ DENC = -37302.63337918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31194883 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00326279 eigenvalues EBANDS = -3097.15127237 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.47389661 eV energy without entropy = -462.47715940 energy(sigma->0) = -462.47498420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1239989E+02 (-0.1233451E+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 = 23126.90819043 -Hartree energ DENC = -37302.63337918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31194883 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00355791 eigenvalues EBANDS = -3109.55146224 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.87379137 eV energy without entropy = -474.87734928 energy(sigma->0) = -474.87497734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4704217E+00 (-0.4699465E+00) number of electron 325.9999963 magnetization augmentation part 11.8302317 magnetization Broyden mixing: rms(total) = 0.42145E+01 rms(broyden)= 0.42105E+01 rms(prec ) = 0.43689E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37302.63337918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31194883 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00357057 eigenvalues EBANDS = -3110.02189661 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.34421307 eV energy without entropy = -475.34778365 energy(sigma->0) = -475.34540326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2929425E+02 (-0.1259883E+02) number of electron 325.9999969 magnetization augmentation part 9.4937186 magnetization Broyden mixing: rms(total) = 0.24851E+01 rms(broyden)= 0.24842E+01 rms(prec ) = 0.25116E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0687 1.0687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37695.96548606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.19308492 PAW double counting = 19893.55980973 -19224.10239930 entropy T*S EENTRO = 0.00400420 eigenvalues EBANDS = -2706.52904283 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.04996471 eV energy without entropy = -446.05396891 energy(sigma->0) = -446.05129945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1571967E+00 (-0.1573977E+01) number of electron 325.9999970 magnetization augmentation part 8.9363295 magnetization Broyden mixing: rms(total) = 0.10519E+01 rms(broyden)= 0.10517E+01 rms(prec ) = 0.10768E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1966 1.1966 1.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37764.30723136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.05375202 PAW double counting = 28239.82286230 -27570.43034786 entropy T*S EENTRO = 0.00336029 eigenvalues EBANDS = -2644.13962146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.20716144 eV energy without entropy = -446.21052173 energy(sigma->0) = -446.20828153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.4979028E+00 (-0.1832839E+00) number of electron 325.9999969 magnetization augmentation part 9.1576335 magnetization Broyden mixing: rms(total) = 0.44911E+00 rms(broyden)= 0.44906E+00 rms(prec ) = 0.46243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 1.0387 1.0387 2.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37779.60674810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.00823115 PAW double counting = 31606.80651888 -30937.17737046 entropy T*S EENTRO = 0.00321095 eigenvalues EBANDS = -2630.53316565 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70925861 eV energy without entropy = -445.71246955 energy(sigma->0) = -445.71032892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.4708861E-01 (-0.5122815E-01) number of electron 325.9999970 magnetization augmentation part 9.2125229 magnetization Broyden mixing: rms(total) = 0.84568E-01 rms(broyden)= 0.84538E-01 rms(prec ) = 0.89761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4400 2.5041 1.0944 1.0944 1.0671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37827.01052951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15605538 PAW double counting = 34655.76163782 -33986.34142435 entropy T*S EENTRO = 0.00323671 eigenvalues EBANDS = -2587.02121067 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66216999 eV energy without entropy = -445.66540670 energy(sigma->0) = -445.66324890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.8988671E-02 (-0.1274431E-01) number of electron 325.9999970 magnetization augmentation part 9.1684759 magnetization Broyden mixing: rms(total) = 0.50339E-01 rms(broyden)= 0.50296E-01 rms(prec ) = 0.53882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 2.3829 1.7987 0.9957 1.0764 1.0764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37838.14320827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91883294 PAW double counting = 35038.89001840 -34369.41958512 entropy T*S EENTRO = 0.00322781 eigenvalues EBANDS = -2576.71050906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67115866 eV energy without entropy = -445.67438647 energy(sigma->0) = -445.67223460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.3852329E-02 (-0.2019263E-02) number of electron 325.9999970 magnetization augmentation part 9.1839494 magnetization Broyden mixing: rms(total) = 0.18148E-01 rms(broyden)= 0.18133E-01 rms(prec ) = 0.21717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 2.5523 1.9593 1.1787 0.9751 1.0519 1.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37837.02219335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77235064 PAW double counting = 34868.41236933 -34198.81640469 entropy T*S EENTRO = 0.00321287 eigenvalues EBANDS = -2577.81441043 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67501099 eV energy without entropy = -445.67822386 energy(sigma->0) = -445.67608195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2308260E-02 (-0.6134676E-03) number of electron 325.9999970 magnetization augmentation part 9.1863296 magnetization Broyden mixing: rms(total) = 0.10969E-01 rms(broyden)= 0.10964E-01 rms(prec ) = 0.14046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 2.7868 2.4446 0.9413 1.1156 1.1156 1.0556 1.0556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37840.05963027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95412888 PAW double counting = 34874.37576223 -34204.78260039 entropy T*S EENTRO = 0.00321218 eigenvalues EBANDS = -2574.95825651 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67731925 eV energy without entropy = -445.68053143 energy(sigma->0) = -445.67838998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2164442E-02 (-0.2931583E-03) number of electron 325.9999970 magnetization augmentation part 9.1804310 magnetization Broyden mixing: rms(total) = 0.65010E-02 rms(broyden)= 0.64949E-02 rms(prec ) = 0.88056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4208 2.6828 2.2749 1.1659 1.0041 1.1098 1.1098 1.0095 1.0095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37842.03013985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04744977 PAW double counting = 34853.67635448 -34184.07443070 entropy T*S EENTRO = 0.00320785 eigenvalues EBANDS = -2573.09198987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67948369 eV energy without entropy = -445.68269154 energy(sigma->0) = -445.68055298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.8084504E-03 (-0.4417614E-04) number of electron 325.9999970 magnetization augmentation part 9.1828087 magnetization Broyden mixing: rms(total) = 0.44258E-02 rms(broyden)= 0.44238E-02 rms(prec ) = 0.68981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 2.8202 2.2480 1.6106 1.1254 1.1254 1.0310 1.0310 0.9783 0.8138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37841.91093476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03936722 PAW double counting = 34848.35551231 -34178.75674336 entropy T*S EENTRO = 0.00320803 eigenvalues EBANDS = -2573.20076622 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68029214 eV energy without entropy = -445.68350017 energy(sigma->0) = -445.68136149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.2135420E-02 (-0.4578175E-04) number of electron 325.9999970 magnetization augmentation part 9.1825305 magnetization Broyden mixing: rms(total) = 0.29234E-02 rms(broyden)= 0.29214E-02 rms(prec ) = 0.46113E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 3.3738 2.3474 2.3474 1.0171 1.0171 1.0738 1.0738 1.1092 0.9021 0.7589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37842.59787651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07168654 PAW double counting = 34837.11953569 -34167.53004046 entropy T*S EENTRO = 0.00320749 eigenvalues EBANDS = -2572.53900494 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68242757 eV energy without entropy = -445.68563505 energy(sigma->0) = -445.68349673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2023056E-02 (-0.3480990E-04) number of electron 325.9999970 magnetization augmentation part 9.1831778 magnetization Broyden mixing: rms(total) = 0.26385E-02 rms(broyden)= 0.26375E-02 rms(prec ) = 0.33517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5415 3.8847 2.5722 2.3553 1.0268 1.0268 1.0575 1.0575 1.1882 0.9684 0.9684 0.8503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37842.83097304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07759503 PAW double counting = 34827.89505136 -34158.30735354 entropy T*S EENTRO = 0.00320647 eigenvalues EBANDS = -2572.31204152 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68445062 eV energy without entropy = -445.68765709 energy(sigma->0) = -445.68551944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1080308E-02 (-0.2619103E-04) number of electron 325.9999970 magnetization augmentation part 9.1847405 magnetization Broyden mixing: rms(total) = 0.18378E-02 rms(broyden)= 0.18363E-02 rms(prec ) = 0.22170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5650 4.3576 2.6204 2.3053 1.2893 1.2893 1.0301 1.0301 1.0265 1.0265 0.9248 0.9402 0.9402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37842.66581163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07055511 PAW double counting = 34832.53441497 -34162.94311720 entropy T*S EENTRO = 0.00320641 eigenvalues EBANDS = -2572.47484321 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68553093 eV energy without entropy = -445.68873734 energy(sigma->0) = -445.68659973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5018000E-03 (-0.9567010E-05) number of electron 325.9999970 magnetization augmentation part 9.1841534 magnetization Broyden mixing: rms(total) = 0.16469E-02 rms(broyden)= 0.16457E-02 rms(prec ) = 0.18625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6531 5.2006 2.7931 2.3463 2.1026 1.0381 1.0381 1.0174 1.0174 1.0618 1.0618 0.8922 0.9607 0.9607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37842.58946502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07256745 PAW double counting = 34840.73291574 -34171.14210799 entropy T*S EENTRO = 0.00320644 eigenvalues EBANDS = -2572.55321398 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68603273 eV energy without entropy = -445.68923917 energy(sigma->0) = -445.68710154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2800029E-03 (-0.4396730E-05) number of electron 325.9999970 magnetization augmentation part 9.1840978 magnetization Broyden mixing: rms(total) = 0.89999E-03 rms(broyden)= 0.89953E-03 rms(prec ) = 0.10307E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6878 6.0726 2.9407 2.3368 2.3368 1.0782 1.0782 0.9712 0.9712 0.9882 0.9882 1.0468 0.8903 0.9648 0.9648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37842.41367507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06840744 PAW double counting = 34844.43625634 -34174.84508066 entropy T*S EENTRO = 0.00320672 eigenvalues EBANDS = -2572.72549213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68631273 eV energy without entropy = -445.68951945 energy(sigma->0) = -445.68738164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.9253751E-04 (-0.2991341E-05) number of electron 325.9999970 magnetization augmentation part 9.1838225 magnetization Broyden mixing: rms(total) = 0.69181E-03 rms(broyden)= 0.69114E-03 rms(prec ) = 0.77544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6725 6.3962 3.0375 2.3596 2.3596 1.0232 1.0232 1.0603 1.0603 1.0643 1.0643 1.0052 1.0052 0.9442 0.9442 0.7403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37842.32530985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06757687 PAW double counting = 34844.77527147 -34175.18414087 entropy T*S EENTRO = 0.00320684 eigenvalues EBANDS = -2572.81307437 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68640527 eV energy without entropy = -445.68961211 energy(sigma->0) = -445.68747422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.5094914E-04 (-0.7003299E-06) number of electron 325.9999970 magnetization augmentation part 9.1837931 magnetization Broyden mixing: rms(total) = 0.47299E-03 rms(broyden)= 0.47287E-03 rms(prec ) = 0.53970E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6950 7.0202 3.0112 2.3605 2.3605 1.3280 1.3280 1.0384 1.0384 1.0307 1.0307 0.9175 0.9175 1.0771 0.8481 0.9065 0.9065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37842.24542275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06645232 PAW double counting = 34844.33988432 -34174.74796120 entropy T*S EENTRO = 0.00320683 eigenvalues EBANDS = -2572.89268038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68645622 eV energy without entropy = -445.68966305 energy(sigma->0) = -445.68752516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.4109192E-04 (-0.4079968E-06) number of electron 325.9999970 magnetization augmentation part 9.1837456 magnetization Broyden mixing: rms(total) = 0.33057E-03 rms(broyden)= 0.33044E-03 rms(prec ) = 0.38399E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7134 7.2813 3.2012 2.3811 2.2277 1.8394 1.0242 1.0242 1.0459 1.0459 1.0987 1.0987 1.1500 1.1500 0.9263 0.9263 0.8917 0.8157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37842.18599410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06657078 PAW double counting = 34843.14716320 -34173.55517920 entropy T*S EENTRO = 0.00320679 eigenvalues EBANDS = -2572.95232941 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68649731 eV energy without entropy = -445.68970410 energy(sigma->0) = -445.68756624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.3528222E-04 (-0.2712463E-06) number of electron 325.9999970 magnetization augmentation part 9.1837331 magnetization Broyden mixing: rms(total) = 0.19820E-03 rms(broyden)= 0.19809E-03 rms(prec ) = 0.23356E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7481 7.6241 3.4884 2.7038 2.1355 2.1355 1.3473 1.3473 1.0559 1.0559 1.0554 1.0554 0.9711 0.9711 1.0028 0.9342 0.8964 0.8432 0.8432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37842.10218787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06584694 PAW double counting = 34842.21505080 -34172.62324437 entropy T*S EENTRO = 0.00320676 eigenvalues EBANDS = -2573.03526948 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68653259 eV energy without entropy = -445.68973936 energy(sigma->0) = -445.68760151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.2084481E-04 (-0.3648867E-06) number of electron 325.9999970 magnetization augmentation part 9.1837425 magnetization Broyden mixing: rms(total) = 0.22407E-03 rms(broyden)= 0.22392E-03 rms(prec ) = 0.24119E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7344 7.7378 3.7777 2.8218 2.2958 2.2958 1.0673 1.0673 1.0773 1.0773 1.0284 1.0284 1.1198 1.1198 0.9189 0.9189 0.9768 0.8836 0.8836 0.8566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37842.03983085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06551707 PAW double counting = 34841.61373127 -34172.02212090 entropy T*S EENTRO = 0.00320675 eigenvalues EBANDS = -2573.09712140 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68655344 eV energy without entropy = -445.68976018 energy(sigma->0) = -445.68762235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.6765858E-05 (-0.8585042E-07) number of electron 325.9999970 magnetization augmentation part 9.1837425 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.90819043 -Hartree energ DENC = -37842.01506268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06527982 PAW double counting = 34841.38756438 -34171.79570355 entropy T*S EENTRO = 0.00320673 eigenvalues EBANDS = -2573.12190955 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68656020 eV energy without entropy = -445.68976693 energy(sigma->0) = -445.68762911 -------------------------------------------------------------------------------------------------------- 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 -89.3016 2 -89.3429 3 -89.3000 4 -89.3198 5 -89.6463 6 -89.6139 7 -89.2239 8 -89.6536 9 -89.2195 10 -89.6491 11 -91.4248 12 -89.2615 13 -89.3116 14 -89.2756 15 -89.3754 16 -89.6057 17 -89.5861 18 -89.3390 19 -89.6454 20 -89.3593 21 -89.6561 22 -89.2972 23 -89.3582 24 -89.3003 25 -89.3189 26 -89.8213 27 -89.5963 28 -89.1836 29 -89.6555 30 -89.2140 31 -89.6461 32 -89.2664 33 -89.3176 34 -89.2733 35 -89.3690 36 -89.5070 37 -89.8176 38 -89.3747 39 -89.6436 40 -89.3944 41 -89.6554 42 -91.2245 43 -76.9145 44 -76.5147 45 -76.4670 46 -76.4723 47 -76.4411 48 -76.4438 49 -76.4709 50 -76.4716 51 -76.4787 52 -76.4806 53 -76.4623 54 -76.4682 55 -76.4841 56 -76.8039 57 -76.4717 58 -76.4656 59 -39.7160 60 -39.7760 61 -39.8088 62 -39.7022 63 -40.5059 64 -39.8072 65 -39.7781 66 -40.5697 67 -39.6518 68 -39.7827 69 -39.8059 70 -39.6953 71 -39.8083 72 -39.7739 73 -39.8305 74 -70.9224 75 -81.5110 76 -81.4570 77 -81.1630 78 -81.7828 79 -79.2830 80 -81.7614 E-fermi : -0.0783 XC(G=0): -5.5313 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.2190 2.00000 2 -26.0382 2.00000 3 -25.7794 2.00000 4 -25.4915 2.00000 5 -25.2449 2.00000 6 -23.7315 2.00000 7 -21.2761 2.00000 8 -21.2015 2.00000 9 -21.1585 2.00000 10 -21.0036 2.00000 11 -20.8307 2.00000 12 -20.7852 2.00000 13 -20.7364 2.00000 14 -20.7071 2.00000 15 -20.6851 2.00000 16 -20.6730 2.00000 17 -20.6717 2.00000 18 -20.6678 2.00000 19 -20.6650 2.00000 20 -20.2339 2.00000 21 -20.1724 2.00000 22 -20.1482 2.00000 23 -16.3744 2.00000 24 -11.8739 2.00000 25 -11.2604 2.00000 26 -11.0238 2.00000 27 -10.8059 2.00000 28 -10.7400 2.00000 29 -10.5886 2.00000 30 -10.3557 2.00000 31 -10.2888 2.00000 32 -10.1879 2.00000 33 -10.0694 2.00000 34 -9.8863 2.00000 35 -9.8735 2.00000 36 -9.7432 2.00000 37 -9.7330 2.00000 38 -9.6648 2.00000 39 -9.6190 2.00000 40 -9.6020 2.00000 41 -9.4898 2.00000 42 -9.3436 2.00000 43 -9.1763 2.00000 44 -9.1670 2.00000 45 -9.1081 2.00000 46 -9.0533 2.00000 47 -8.9367 2.00000 48 -8.8618 2.00000 49 -8.7652 2.00000 50 -8.6446 2.00000 51 -8.6357 2.00000 52 -8.5705 2.00000 53 -8.3325 2.00000 54 -8.3206 2.00000 55 -8.1648 2.00000 56 -8.1065 2.00000 57 -8.0680 2.00000 58 -7.9535 2.00000 59 -7.8431 2.00000 60 -7.7597 2.00000 61 -7.6935 2.00000 62 -7.5185 2.00000 63 -7.4191 2.00000 64 -7.3971 2.00000 65 -7.3386 2.00000 66 -7.2814 2.00000 67 -7.1687 2.00000 68 -7.1511 2.00000 69 -7.1100 2.00000 70 -6.8048 2.00000 71 -6.6969 2.00000 72 -6.6130 2.00000 73 -6.5786 2.00000 74 -6.5460 2.00000 75 -6.4679 2.00000 76 -6.4203 2.00000 77 -6.3757 2.00000 78 -6.3310 2.00000 79 -6.3191 2.00000 80 -6.2751 2.00000 81 -6.2507 2.00000 82 -6.1892 2.00000 83 -6.1068 2.00000 84 -6.0153 2.00000 85 -5.9976 2.00000 86 -5.8963 2.00000 87 -5.8332 2.00000 88 -5.7574 2.00000 89 -5.6703 2.00000 90 -5.5288 2.00000 91 -5.4610 2.00000 92 -5.3606 2.00000 93 -5.3242 2.00000 94 -5.2118 2.00000 95 -5.1957 2.00000 96 -5.1371 2.00000 97 -5.0783 2.00000 98 -5.0585 2.00000 99 -4.9167 2.00000 100 -4.8067 2.00000 101 -4.7726 2.00000 102 -4.6936 2.00000 103 -4.5883 2.00000 104 -4.5038 2.00000 105 -4.4976 2.00000 106 -4.4805 2.00000 107 -4.4745 2.00000 108 -4.3578 2.00000 109 -4.2788 2.00000 110 -4.2391 2.00000 111 -4.2279 2.00000 112 -4.1963 2.00000 113 -4.1793 2.00000 114 -4.1553 2.00000 115 -4.1355 2.00000 116 -4.0669 2.00000 117 -4.0558 2.00000 118 -4.0371 2.00000 119 -3.9786 2.00000 120 -3.8936 2.00000 121 -3.8789 2.00000 122 -3.7255 2.00000 123 -3.6661 2.00000 124 -3.5999 2.00000 125 -3.5850 2.00000 126 -3.3895 2.00000 127 -3.3775 2.00000 128 -3.3601 2.00000 129 -3.3064 2.00000 130 -3.2478 2.00000 131 -3.2349 2.00000 132 -3.2121 2.00000 133 -3.1223 2.00000 134 -3.0866 2.00000 135 -3.0431 2.00000 136 -3.0031 2.00000 137 -2.9750 2.00000 138 -2.7150 2.00000 139 -2.6745 2.00000 140 -2.4850 2.00000 141 -2.2570 2.00000 142 -2.2218 2.00000 143 -2.1118 2.00000 144 -2.0059 2.00000 145 -1.8788 2.00000 146 -1.8640 2.00000 147 -1.8341 2.00000 148 -1.8273 2.00000 149 -1.7628 2.00000 150 -1.7518 2.00000 151 -1.7346 2.00000 152 -1.7067 2.00000 153 -1.6839 2.00000 154 -1.6701 2.00000 155 -1.4908 2.00000 156 -1.4271 2.00000 157 -1.3902 2.00000 158 -1.3217 2.00000 159 -1.2249 2.00000 160 -1.0054 2.00000 161 -0.8846 2.00000 162 -0.5644 2.00314 163 -0.2452 1.99666 164 0.7710 -0.00000 165 1.1076 -0.00000 166 1.1246 -0.00000 167 1.1464 -0.00000 168 1.1719 -0.00000 169 1.1783 -0.00000 170 1.3158 -0.00000 171 1.3345 -0.00000 172 1.3684 -0.00000 173 1.4681 -0.00000 174 1.4984 -0.00000 175 1.5712 -0.00000 176 1.6660 -0.00000 177 1.6991 -0.00000 178 1.8477 -0.00000 179 1.9320 -0.00000 180 1.9974 -0.00000 181 2.1373 -0.00000 182 2.1512 -0.00000 183 2.5175 -0.00000 184 2.5214 -0.00000 185 2.6225 -0.00000 186 2.6322 -0.00000 187 2.7272 -0.00000 188 2.7573 -0.00000 189 2.8237 -0.00000 190 2.8867 -0.00000 191 2.9091 -0.00000 192 2.9343 -0.00000 193 2.9418 -0.00000 194 2.9698 -0.00000 195 3.0102 -0.00000 196 3.2870 -0.00000 197 3.3003 -0.00000 198 3.3532 -0.00000 199 3.4342 -0.00000 200 3.5476 -0.00000 201 3.6066 -0.00000 202 3.6621 -0.00000 203 3.7036 -0.00000 204 3.7215 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -26.2114 2.00000 2 -26.0503 2.00000 3 -25.7716 2.00000 4 -25.4924 2.00000 5 -25.2445 2.00000 6 -23.7306 2.00000 7 -21.1096 2.00000 8 -21.1023 2.00000 9 -21.0450 2.00000 10 -21.0427 2.00000 11 -21.0122 2.00000 12 -21.0098 2.00000 13 -20.9970 2.00000 14 -20.8336 2.00000 15 -20.7918 2.00000 16 -20.7287 2.00000 17 -20.3541 2.00000 18 -20.3520 2.00000 19 -20.3151 2.00000 20 -20.3135 2.00000 21 -20.3111 2.00000 22 -20.2913 2.00000 23 -16.3733 2.00000 24 -11.3727 2.00000 25 -11.3310 2.00000 26 -10.9699 2.00000 27 -10.8631 2.00000 28 -10.7162 2.00000 29 -10.4794 2.00000 30 -10.3823 2.00000 31 -10.3714 2.00000 32 -10.3182 2.00000 33 -10.2423 2.00000 34 -10.1655 2.00000 35 -10.0899 2.00000 36 -10.0115 2.00000 37 -9.8707 2.00000 38 -9.8147 2.00000 39 -9.7832 2.00000 40 -9.7092 2.00000 41 -9.5528 2.00000 42 -9.2455 2.00000 43 -9.2171 2.00000 44 -9.1527 2.00000 45 -9.0321 2.00000 46 -8.9827 2.00000 47 -8.9621 2.00000 48 -8.9029 2.00000 49 -8.8675 2.00000 50 -8.8638 2.00000 51 -8.6176 2.00000 52 -8.5390 2.00000 53 -8.2402 2.00000 54 -8.1892 2.00000 55 -8.1298 2.00000 56 -7.9705 2.00000 57 -7.9576 2.00000 58 -7.9111 2.00000 59 -7.8455 2.00000 60 -7.8041 2.00000 61 -7.6469 2.00000 62 -7.6315 2.00000 63 -7.5411 2.00000 64 -7.4300 2.00000 65 -7.1864 2.00000 66 -7.0864 2.00000 67 -7.0147 2.00000 68 -7.0127 2.00000 69 -6.9858 2.00000 70 -6.9666 2.00000 71 -6.6064 2.00000 72 -6.5889 2.00000 73 -6.4375 2.00000 74 -6.3846 2.00000 75 -6.3013 2.00000 76 -6.2984 2.00000 77 -6.2613 2.00000 78 -6.1718 2.00000 79 -6.1625 2.00000 80 -6.0421 2.00000 81 -6.0378 2.00000 82 -5.9427 2.00000 83 -5.8355 2.00000 84 -5.6923 2.00000 85 -5.6388 2.00000 86 -5.5440 2.00000 87 -5.5272 2.00000 88 -5.5108 2.00000 89 -5.4472 2.00000 90 -5.4216 2.00000 91 -5.4145 2.00000 92 -5.2875 2.00000 93 -5.2512 2.00000 94 -5.1231 2.00000 95 -5.0929 2.00000 96 -4.9733 2.00000 97 -4.9376 2.00000 98 -4.9238 2.00000 99 -4.8693 2.00000 100 -4.8610 2.00000 101 -4.8248 2.00000 102 -4.7634 2.00000 103 -4.7014 2.00000 104 -4.6517 2.00000 105 -4.5976 2.00000 106 -4.5377 2.00000 107 -4.4949 2.00000 108 -4.4399 2.00000 109 -4.4166 2.00000 110 -4.3697 2.00000 111 -4.3605 2.00000 112 -4.3127 2.00000 113 -4.2566 2.00000 114 -4.2141 2.00000 115 -4.1618 2.00000 116 -4.0941 2.00000 117 -3.9913 2.00000 118 -3.9833 2.00000 119 -3.9490 2.00000 120 -3.9216 2.00000 121 -3.8666 2.00000 122 -3.8306 2.00000 123 -3.7381 2.00000 124 -3.6783 2.00000 125 -3.5211 2.00000 126 -3.5133 2.00000 127 -3.4897 2.00000 128 -3.4852 2.00000 129 -3.3794 2.00000 130 -3.3753 2.00000 131 -3.3561 2.00000 132 -3.3511 2.00000 133 -3.2551 2.00000 134 -3.2089 2.00000 135 -3.0683 2.00000 136 -3.0294 2.00000 137 -2.9231 2.00000 138 -2.8861 2.00000 139 -2.8193 2.00000 140 -2.8019 2.00000 141 -2.6387 2.00000 142 -2.6289 2.00000 143 -2.6251 2.00000 144 -2.5830 2.00000 145 -2.5130 2.00000 146 -2.4821 2.00000 147 -2.4174 2.00000 148 -2.3137 2.00000 149 -2.2493 2.00000 150 -1.8683 2.00000 151 -1.8391 2.00000 152 -1.7756 2.00000 153 -1.7593 2.00000 154 -1.7221 2.00000 155 -1.7077 2.00000 156 -1.5898 2.00000 157 -1.5453 2.00000 158 -1.4875 2.00000 159 -1.4722 2.00000 160 -1.4408 2.00000 161 -1.3981 2.00000 162 -1.2759 2.00000 163 -1.2671 2.00000 164 0.8379 -0.00000 165 0.8382 -0.00000 166 1.2961 -0.00000 167 1.3209 -0.00000 168 1.5465 -0.00000 169 1.9636 -0.00000 170 1.9950 -0.00000 171 2.0417 -0.00000 172 2.0686 -0.00000 173 2.0938 -0.00000 174 2.1247 -0.00000 175 2.2749 -0.00000 176 2.2787 -0.00000 177 2.4559 -0.00000 178 2.4806 -0.00000 179 2.5993 -0.00000 180 2.6150 -0.00000 181 2.7229 -0.00000 182 2.7365 -0.00000 183 2.8210 -0.00000 184 2.8327 -0.00000 185 2.8543 -0.00000 186 2.8730 -0.00000 187 2.8791 -0.00000 188 2.8878 -0.00000 189 3.0406 -0.00000 190 3.0647 -0.00000 191 3.1077 -0.00000 192 3.1206 -0.00000 193 3.2649 -0.00000 194 3.2996 -0.00000 195 3.7840 -0.00000 196 3.8115 -0.00000 197 3.8337 -0.00000 198 3.8502 -0.00000 199 3.9030 -0.00000 200 3.9344 -0.00000 201 3.9489 -0.00000 202 3.9639 -0.00000 203 4.0494 -0.00000 204 4.1230 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -26.2184 2.00000 2 -26.0380 2.00000 3 -25.7788 2.00000 4 -25.4911 2.00000 5 -25.2445 2.00000 6 -23.7310 2.00000 7 -21.2750 2.00000 8 -21.1839 2.00000 9 -21.1769 2.00000 10 -21.0064 2.00000 11 -20.8310 2.00000 12 -20.7852 2.00000 13 -20.7329 2.00000 14 -20.7070 2.00000 15 -20.6851 2.00000 16 -20.6726 2.00000 17 -20.6714 2.00000 18 -20.6680 2.00000 19 -20.6651 2.00000 20 -20.2122 2.00000 21 -20.1922 2.00000 22 -20.1485 2.00000 23 -16.3743 2.00000 24 -11.6280 2.00000 25 -11.5999 2.00000 26 -11.0875 2.00000 27 -11.0437 2.00000 28 -10.7409 2.00000 29 -10.4676 2.00000 30 -10.2933 2.00000 31 -10.1580 2.00000 32 -9.8691 2.00000 33 -9.8465 2.00000 34 -9.7939 2.00000 35 -9.7451 2.00000 36 -9.7175 2.00000 37 -9.7005 2.00000 38 -9.6392 2.00000 39 -9.6158 2.00000 40 -9.6130 2.00000 41 -9.6103 2.00000 42 -9.4869 2.00000 43 -9.3448 2.00000 44 -9.2030 2.00000 45 -9.1924 2.00000 46 -9.0711 2.00000 47 -9.0527 2.00000 48 -8.9424 2.00000 49 -8.7820 2.00000 50 -8.7700 2.00000 51 -8.7324 2.00000 52 -8.5943 2.00000 53 -8.3223 2.00000 54 -8.3046 2.00000 55 -8.2067 2.00000 56 -8.1510 2.00000 57 -8.0344 2.00000 58 -7.9480 2.00000 59 -7.7708 2.00000 60 -7.7503 2.00000 61 -7.7440 2.00000 62 -7.6936 2.00000 63 -7.6461 2.00000 64 -7.3902 2.00000 65 -7.3187 2.00000 66 -7.2620 2.00000 67 -7.0933 2.00000 68 -7.0499 2.00000 69 -6.7619 2.00000 70 -6.7123 2.00000 71 -6.6182 2.00000 72 -6.5422 2.00000 73 -6.4690 2.00000 74 -6.3780 2.00000 75 -6.3536 2.00000 76 -6.3352 2.00000 77 -6.3229 2.00000 78 -6.3154 2.00000 79 -6.3109 2.00000 80 -6.2683 2.00000 81 -6.1964 2.00000 82 -6.1772 2.00000 83 -6.1331 2.00000 84 -6.0841 2.00000 85 -5.9792 2.00000 86 -5.9291 2.00000 87 -5.8892 2.00000 88 -5.7039 2.00000 89 -5.6632 2.00000 90 -5.6426 2.00000 91 -5.5390 2.00000 92 -5.4914 2.00000 93 -5.3766 2.00000 94 -5.2911 2.00000 95 -5.1536 2.00000 96 -5.0086 2.00000 97 -4.9597 2.00000 98 -4.9264 2.00000 99 -4.9078 2.00000 100 -4.9057 2.00000 101 -4.8913 2.00000 102 -4.8720 2.00000 103 -4.7480 2.00000 104 -4.7243 2.00000 105 -4.6858 2.00000 106 -4.5831 2.00000 107 -4.5556 2.00000 108 -4.4849 2.00000 109 -4.3115 2.00000 110 -4.2941 2.00000 111 -4.2781 2.00000 112 -4.2719 2.00000 113 -4.2501 2.00000 114 -4.2047 2.00000 115 -4.1076 2.00000 116 -4.0772 2.00000 117 -4.0401 2.00000 118 -4.0183 2.00000 119 -3.9710 2.00000 120 -3.9494 2.00000 121 -3.9076 2.00000 122 -3.8648 2.00000 123 -3.6867 2.00000 124 -3.5964 2.00000 125 -3.3788 2.00000 126 -3.3571 2.00000 127 -3.1602 2.00000 128 -3.1319 2.00000 129 -3.1118 2.00000 130 -3.1008 2.00000 131 -3.0091 2.00000 132 -2.9863 2.00000 133 -2.9473 2.00000 134 -2.9443 2.00000 135 -2.9425 2.00000 136 -2.9081 2.00000 137 -2.7172 2.00000 138 -2.6793 2.00000 139 -2.5253 2.00000 140 -2.4870 2.00000 141 -2.4627 2.00000 142 -2.4029 2.00000 143 -2.3120 2.00000 144 -2.2773 2.00000 145 -2.2475 2.00000 146 -2.2121 2.00000 147 -2.1902 2.00000 148 -1.8228 2.00000 149 -1.7951 2.00000 150 -1.7613 2.00000 151 -1.7522 2.00000 152 -1.6485 2.00000 153 -1.6407 2.00000 154 -1.4922 2.00000 155 -1.4713 2.00000 156 -1.2173 2.00000 157 -1.1989 2.00000 158 -1.1459 2.00000 159 -1.1184 2.00000 160 -0.7963 2.00000 161 -0.7585 2.00002 162 -0.7069 2.00008 163 -0.7025 2.00009 164 0.7861 -0.00000 165 0.8645 -0.00000 166 1.4063 -0.00000 167 1.4180 -0.00000 168 1.4645 -0.00000 169 1.4845 -0.00000 170 1.4894 -0.00000 171 1.5079 -0.00000 172 1.5316 -0.00000 173 1.5438 -0.00000 174 1.5733 -0.00000 175 1.6071 -0.00000 176 1.6149 -0.00000 177 1.6608 -0.00000 178 1.6821 -0.00000 179 1.9227 -0.00000 180 1.9629 -0.00000 181 2.1045 -0.00000 182 2.1348 -0.00000 183 2.2222 -0.00000 184 2.2403 -0.00000 185 2.2971 -0.00000 186 2.3287 -0.00000 187 2.4305 -0.00000 188 2.4830 -0.00000 189 2.5470 -0.00000 190 2.5777 -0.00000 191 2.7936 -0.00000 192 2.8757 -0.00000 193 2.8934 -0.00000 194 2.9307 -0.00000 195 2.9420 -0.00000 196 2.9769 -0.00000 197 3.0280 -0.00000 198 3.0447 -0.00000 199 3.4205 -0.00000 200 3.4883 -0.00000 201 3.5888 -0.00000 202 3.5999 -0.00000 203 3.6382 -0.00000 204 3.6508 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -26.2116 2.00000 2 -26.0502 2.00000 3 -25.7718 2.00000 4 -25.4928 2.00000 5 -25.2449 2.00000 6 -23.7308 2.00000 7 -21.1093 2.00000 8 -21.1005 2.00000 9 -21.0310 2.00000 10 -21.0288 2.00000 11 -21.0276 2.00000 12 -21.0250 2.00000 13 -21.0016 2.00000 14 -20.8359 2.00000 15 -20.7904 2.00000 16 -20.7258 2.00000 17 -20.3409 2.00000 18 -20.3388 2.00000 19 -20.3257 2.00000 20 -20.3229 2.00000 21 -20.3152 2.00000 22 -20.2914 2.00000 23 -16.3733 2.00000 24 -11.1824 2.00000 25 -11.1491 2.00000 26 -11.0959 2.00000 27 -11.0686 2.00000 28 -10.8681 2.00000 29 -10.7254 2.00000 30 -10.5571 2.00000 31 -10.5366 2.00000 32 -10.4076 2.00000 33 -10.1525 2.00000 34 -9.9894 2.00000 35 -9.9850 2.00000 36 -9.8784 2.00000 37 -9.6493 2.00000 38 -9.4413 2.00000 39 -9.4095 2.00000 40 -9.3708 2.00000 41 -9.3526 2.00000 42 -9.3304 2.00000 43 -9.3144 2.00000 44 -9.3054 2.00000 45 -9.2389 2.00000 46 -9.0267 2.00000 47 -8.9975 2.00000 48 -8.9395 2.00000 49 -8.8762 2.00000 50 -8.8489 2.00000 51 -8.8469 2.00000 52 -8.8117 2.00000 53 -8.5658 2.00000 54 -8.5100 2.00000 55 -8.1915 2.00000 56 -7.8935 2.00000 57 -7.8018 2.00000 58 -7.7215 2.00000 59 -7.7089 2.00000 60 -7.7043 2.00000 61 -7.6971 2.00000 62 -7.6879 2.00000 63 -7.6272 2.00000 64 -7.5735 2.00000 65 -7.4450 2.00000 66 -7.4051 2.00000 67 -6.7737 2.00000 68 -6.6399 2.00000 69 -6.6069 2.00000 70 -6.5429 2.00000 71 -6.5132 2.00000 72 -6.4391 2.00000 73 -6.4090 2.00000 74 -6.3731 2.00000 75 -6.3557 2.00000 76 -6.3404 2.00000 77 -6.2515 2.00000 78 -6.2229 2.00000 79 -6.1837 2.00000 80 -6.1168 2.00000 81 -6.0450 2.00000 82 -5.9972 2.00000 83 -5.9942 2.00000 84 -5.9284 2.00000 85 -5.8522 2.00000 86 -5.7049 2.00000 87 -5.6555 2.00000 88 -5.6385 2.00000 89 -5.5319 2.00000 90 -5.4127 2.00000 91 -5.3890 2.00000 92 -5.2804 2.00000 93 -5.1256 2.00000 94 -5.1186 2.00000 95 -5.0380 2.00000 96 -5.0296 2.00000 97 -4.9814 2.00000 98 -4.9687 2.00000 99 -4.8481 2.00000 100 -4.7922 2.00000 101 -4.7323 2.00000 102 -4.6826 2.00000 103 -4.6640 2.00000 104 -4.6478 2.00000 105 -4.6405 2.00000 106 -4.6069 2.00000 107 -4.5923 2.00000 108 -4.5309 2.00000 109 -4.4918 2.00000 110 -4.3974 2.00000 111 -4.3439 2.00000 112 -4.3078 2.00000 113 -4.1389 2.00000 114 -3.9731 2.00000 115 -3.8791 2.00000 116 -3.8521 2.00000 117 -3.8379 2.00000 118 -3.8357 2.00000 119 -3.7959 2.00000 120 -3.7724 2.00000 121 -3.6513 2.00000 122 -3.6398 2.00000 123 -3.6054 2.00000 124 -3.6012 2.00000 125 -3.5801 2.00000 126 -3.5551 2.00000 127 -3.5355 2.00000 128 -3.5208 2.00000 129 -3.4481 2.00000 130 -3.4404 2.00000 131 -3.3865 2.00000 132 -3.3770 2.00000 133 -3.3544 2.00000 134 -3.3415 2.00000 135 -3.1765 2.00000 136 -3.1745 2.00000 137 -3.1523 2.00000 138 -3.1427 2.00000 139 -2.9244 2.00000 140 -2.8595 2.00000 141 -2.8412 2.00000 142 -2.8196 2.00000 143 -2.4766 2.00000 144 -2.4574 2.00000 145 -2.4464 2.00000 146 -2.3881 2.00000 147 -2.3865 2.00000 148 -2.1273 2.00000 149 -2.1063 2.00000 150 -2.0470 2.00000 151 -2.0252 2.00000 152 -1.9906 2.00000 153 -1.9803 2.00000 154 -1.9538 2.00000 155 -1.9246 2.00000 156 -1.4871 2.00000 157 -1.4620 2.00000 158 -1.3840 2.00000 159 -1.3687 2.00000 160 -1.3027 2.00000 161 -1.2821 2.00000 162 -1.2680 2.00000 163 -1.2454 2.00000 164 1.4802 -0.00000 165 1.6079 -0.00000 166 1.6215 -0.00000 167 1.6599 -0.00000 168 1.6639 -0.00000 169 1.6732 -0.00000 170 1.6864 -0.00000 171 1.6902 -0.00000 172 1.7095 -0.00000 173 1.8060 -0.00000 174 1.8315 -0.00000 175 1.8678 -0.00000 176 1.8714 -0.00000 177 2.2067 -0.00000 178 2.2230 -0.00000 179 2.2483 -0.00000 180 2.2563 -0.00000 181 2.5769 -0.00000 182 2.5854 -0.00000 183 2.5898 -0.00000 184 2.6119 -0.00000 185 3.1067 -0.00000 186 3.1152 -0.00000 187 3.1607 -0.00000 188 3.1692 -0.00000 189 3.1927 -0.00000 190 3.2048 -0.00000 191 3.2331 -0.00000 192 3.3212 -0.00000 193 3.6020 -0.00000 194 3.6337 -0.00000 195 3.6416 -0.00000 196 3.6562 -0.00000 197 3.7291 -0.00000 198 3.7726 -0.00000 199 3.7826 -0.00000 200 3.8095 -0.00000 201 4.2046 -0.00000 202 4.2328 -0.00000 203 4.2542 -0.00000 204 4.2708 -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 19.129 26.693 0.002 0.001 0.000 0.003 0.001 0.000 26.693 37.251 0.002 0.001 0.000 0.004 0.002 0.000 0.002 0.002 4.286 -0.000 -0.000 7.992 -0.001 -0.000 0.001 0.001 -0.000 4.286 -0.000 -0.001 7.992 -0.000 0.000 0.000 -0.000 -0.000 4.286 -0.000 -0.000 7.992 0.003 0.004 7.992 -0.001 -0.000 14.912 -0.001 -0.000 0.001 0.002 -0.001 7.992 -0.000 -0.001 14.912 -0.000 0.000 0.000 -0.000 -0.000 7.992 -0.000 -0.000 14.912 total augmentation occupancy for first ion, spin component: 1 5.548 -2.072 -0.007 0.039 -0.004 0.006 -0.012 0.001 -2.072 0.886 -0.014 -0.035 0.003 0.001 0.009 -0.001 -0.007 -0.014 2.961 0.007 0.007 -0.662 0.003 -0.002 0.039 -0.035 0.007 2.896 0.006 0.003 -0.650 -0.002 -0.004 0.003 0.007 0.006 2.915 -0.002 -0.002 -0.647 0.006 0.001 -0.662 0.003 -0.002 0.156 -0.001 0.001 -0.012 0.009 0.003 -0.650 -0.002 -0.001 0.154 0.000 0.001 -0.001 -0.002 -0.002 -0.647 0.001 0.000 0.153 ------------------------ 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 29293.57735-34647.69176 28480.95697 97.34646 -35.46278 -48.99559 Hartree 33693.04939-28379.02089 32527.89872 25.34390 10.27202 7.60524 E(xc) -1328.78195 -1329.87859 -1327.67400 0.30697 -0.05022 -0.21750 Local -67242.36283 58764.28195-65243.02903 -113.76380 13.70108 24.17344 n-local 903.88555 904.98870 904.52688 1.83294 -3.92403 0.02801 augment -25.23634 -20.37309 -22.47127 -1.23246 1.19698 2.62705 Kinetic 4561.72821 4544.09753 4515.05931 -10.67981 14.07857 13.69939 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.4160535 -19.0394937 -20.1757805 -0.8457983 -0.1883757 -1.0799516 in kB 0.3169317 -14.5034713 -15.3690460 -0.6442929 -0.1434965 -0.8226609 external PRESSURE = -9.8518618 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 ----------------------------------------------------------------------------------------------- -.318E+00 0.143E+03 0.334E+01 0.299E+00 -.143E+03 -.358E+01 0.218E-01 0.595E+00 0.209E+00 -.401E-05 -.134E-03 0.471E-04 -.135E+00 0.845E+02 -.268E+01 0.117E+00 -.849E+02 0.210E+01 0.778E-02 0.450E+00 0.617E+00 -.419E-05 -.636E-04 -.193E-04 -.204E+00 0.143E+03 -.266E+01 0.177E+00 -.144E+03 0.293E+01 0.322E-01 0.533E+00 -.235E+00 -.371E-05 -.156E-03 0.200E-04 0.508E+00 0.895E+02 -.222E-01 -.536E+00 -.892E+02 0.235E+00 0.246E-01 -.269E+00 -.236E+00 0.768E-06 -.458E-04 0.122E-05 0.446E+00 -.331E+02 0.538E+02 0.270E+00 0.325E+02 -.560E+02 -.712E+00 0.552E+00 0.216E+01 -.136E-04 0.729E-04 0.114E-03 0.129E+02 -.392E+02 -.299E+02 -.130E+02 0.378E+02 0.317E+02 0.433E-01 0.131E+01 -.183E+01 0.311E-04 0.319E-04 0.441E-04 -.816E+00 0.272E+02 0.227E+01 0.791E+00 -.269E+02 -.259E+01 0.148E-01 -.234E+00 0.257E+00 -.170E-04 0.337E-05 0.142E-04 -.285E+01 0.211E+03 0.511E+02 0.284E+01 -.210E+03 -.527E+02 0.132E-01 -.108E+01 0.163E+01 0.281E-05 0.553E-04 -.178E-03 0.269E+01 0.292E+02 -.584E+00 -.256E+01 -.288E+02 0.901E+00 -.179E+00 -.461E+00 -.313E+00 0.226E-04 0.129E-04 0.107E-05 -.278E+01 0.213E+03 -.496E+02 0.279E+01 -.211E+03 0.513E+02 0.542E-04 -.130E+01 -.162E+01 0.953E-06 -.798E-04 -.799E-04 0.288E+01 -.334E+03 0.289E+02 -.119E+01 0.331E+03 -.300E+02 -.147E+01 0.294E+01 0.141E+01 -.190E-03 0.171E-04 0.291E-03 -.411E+00 0.143E+03 0.319E+01 0.389E+00 -.143E+03 -.330E+01 0.278E-01 0.248E+00 0.765E-01 -.218E-06 -.621E-04 -.373E-04 -.423E+00 0.888E+02 0.512E+00 0.436E+00 -.884E+02 -.685E+00 -.209E-02 -.392E+00 0.199E+00 -.628E-05 -.255E-04 0.950E-05 -.244E+00 0.141E+03 -.451E+01 0.221E+00 -.142E+03 0.450E+01 0.343E-01 0.433E+00 0.619E-01 -.326E-05 -.432E-04 -.318E-04 0.339E+00 0.823E+02 0.312E+01 -.377E+00 -.828E+02 -.238E+01 0.363E-01 0.490E+00 -.797E+00 0.300E-05 -.370E-04 0.708E-05 -.397E+01 -.430E+02 0.349E+02 0.394E+01 0.420E+02 -.366E+02 0.154E+00 0.102E+01 0.166E+01 -.112E-04 0.230E-04 -.680E-04 0.202E+02 -.260E+02 -.389E+02 -.198E+02 0.261E+02 0.417E+02 -.488E+00 -.276E+00 -.260E+01 0.983E-04 0.318E-03 -.185E-03 -.765E+00 0.277E+02 0.136E+01 0.910E+00 -.271E+02 -.141E+01 -.149E+00 -.629E+00 -.134E-01 -.108E-04 0.108E-03 0.103E-04 -.278E+01 0.213E+03 0.501E+02 0.279E+01 -.212E+03 -.517E+02 -.204E-03 -.132E+01 0.163E+01 -.730E-05 0.396E-04 0.159E-03 0.292E+01 0.232E+02 -.437E+01 -.299E+01 -.228E+02 0.432E+01 0.862E-01 -.490E+00 0.109E+00 0.181E-04 0.102E-03 -.306E-04 -.277E+01 0.211E+03 -.515E+02 0.277E+01 -.210E+03 0.532E+02 0.873E-03 -.107E+01 -.174E+01 -.487E-05 0.139E-03 0.816E-04 -.869E-01 0.143E+03 0.334E+01 0.764E-01 -.144E+03 -.360E+01 0.734E-02 0.540E+00 0.224E+00 0.268E-05 -.131E-03 0.517E-04 0.135E+00 0.857E+02 -.250E+01 -.127E+00 -.861E+02 0.195E+01 0.720E-02 0.393E+00 0.572E+00 0.455E-05 -.474E-04 -.176E-04 -.333E+00 0.143E+03 -.270E+01 0.303E+00 -.144E+03 0.297E+01 0.327E-01 0.584E+00 -.226E+00 0.437E-07 -.154E-03 0.158E-04 -.369E+00 0.895E+02 0.582E-01 0.428E+00 -.892E+02 0.161E+00 -.576E-01 -.262E+00 -.249E+00 -.111E-05 -.343E-04 -.337E-05 -.181E+01 -.602E+01 0.484E+02 0.198E+01 0.369E+01 -.519E+02 -.198E+00 0.263E+01 0.374E+01 0.154E-05 -.175E-03 -.114E-03 -.940E+01 -.423E+02 -.325E+02 0.936E+01 0.410E+02 0.343E+02 0.756E-01 0.129E+01 -.180E+01 -.133E-04 0.288E-04 0.471E-04 0.502E+00 0.319E+02 0.110E+01 -.540E+00 -.312E+02 -.168E+01 0.543E-01 -.768E+00 0.581E+00 0.146E-04 0.235E-04 0.834E-05 -.265E+01 0.211E+03 0.508E+02 0.265E+01 -.210E+03 -.525E+02 0.595E-02 -.108E+01 0.168E+01 0.197E-05 0.584E-04 -.191E-03 -.200E+01 0.291E+02 -.171E+01 0.200E+01 -.287E+02 0.200E+01 0.572E-01 -.463E+00 -.316E+00 -.178E-04 0.125E-04 -.357E-05 -.277E+01 0.212E+03 -.498E+02 0.275E+01 -.211E+03 0.514E+02 0.160E-01 -.129E+01 -.160E+01 -.878E-05 -.810E-04 -.781E-04 -.151E+00 0.143E+03 0.345E+01 0.112E+00 -.143E+03 -.351E+01 0.360E-01 0.290E+00 0.178E-01 -.152E-05 -.641E-04 -.360E-04 0.449E+00 0.894E+02 0.748E+00 -.444E+00 -.890E+02 -.900E+00 -.194E-01 -.341E+00 0.170E+00 0.625E-05 -.540E-05 0.121E-04 -.231E+00 0.142E+03 -.412E+01 0.214E+00 -.142E+03 0.416E+01 0.134E-01 0.380E+00 -.269E-02 0.160E-05 -.430E-04 -.276E-04 -.424E+00 0.840E+02 0.270E+01 0.448E+00 -.845E+02 -.201E+01 -.247E-01 0.501E+00 -.743E+00 -.349E-05 -.273E-04 0.105E-04 0.992E+01 -.325E+02 0.299E+02 -.104E+02 0.313E+02 -.318E+02 0.555E+00 0.115E+01 0.185E+01 -.175E-05 -.391E-05 -.126E-03 -.891E+01 -.895E+01 -.453E+02 0.899E+01 0.661E+01 0.492E+02 0.743E-02 0.253E+01 -.407E+01 -.251E-04 -.188E-03 0.113E-03 0.163E+01 0.327E+02 -.842E-01 -.161E+01 -.323E+02 0.847E-01 -.273E-01 -.515E+00 -.380E-01 0.101E-04 0.915E-04 0.835E-05 -.279E+01 0.213E+03 0.500E+02 0.278E+01 -.212E+03 -.516E+02 0.109E-01 -.133E+01 0.164E+01 -.558E-05 0.347E-05 0.179E-03 -.301E+01 0.292E+02 -.243E+01 0.297E+01 -.289E+02 0.228E+01 0.390E-01 -.271E+00 0.247E+00 -.139E-04 0.944E-04 -.201E-04 -.273E+01 0.212E+03 -.515E+02 0.272E+01 -.210E+03 0.532E+02 0.965E-02 -.108E+01 -.170E+01 0.503E-05 0.180E-03 0.111E-03 0.337E+01 -.332E+03 -.434E+02 -.466E+01 0.330E+03 0.444E+02 0.131E+01 0.186E+01 -.999E+00 0.480E-04 0.606E-04 -.108E-03 -.885E+01 -.174E+03 0.193E+02 0.138E+02 0.162E+03 -.112E+01 -.512E+01 0.115E+02 -.185E+02 -.161E-03 0.275E-03 0.709E-05 0.284E+01 -.448E+03 -.338E-01 0.191E+02 0.470E+03 0.689E+01 -.220E+02 -.216E+02 -.688E+01 0.153E-03 -.302E-03 0.217E-03 0.258E+02 0.624E+03 0.502E+02 -.494E+02 -.645E+03 -.567E+02 0.236E+02 0.210E+02 0.649E+01 0.439E-04 0.643E-03 -.506E-03 0.261E+02 0.626E+03 -.501E+02 -.499E+02 -.647E+03 0.568E+02 0.238E+02 0.210E+02 -.669E+01 -.427E-05 -.283E-04 0.967E-04 -.779E+01 -.435E+03 0.994E+01 0.308E+02 0.455E+03 -.170E+02 -.230E+02 -.207E+02 0.714E+01 -.282E-04 -.327E-03 -.248E-03 -.183E+02 -.364E+03 -.951E+02 0.548E+02 0.373E+03 0.950E+02 -.365E+02 -.912E+01 0.111E+00 0.407E-03 0.956E-04 -.204E-03 0.262E+02 0.626E+03 0.505E+02 -.500E+02 -.647E+03 -.571E+02 0.238E+02 0.210E+02 0.662E+01 -.645E-04 0.147E-03 0.351E-03 0.258E+02 0.621E+03 -.504E+02 -.494E+02 -.641E+03 0.564E+02 0.236E+02 0.206E+02 -.608E+01 0.109E-04 0.855E-03 0.638E-04 0.263E+02 -.295E+03 0.431E+02 -.543E+02 0.292E+03 -.202E+02 0.279E+02 0.211E+01 -.229E+02 -.113E-03 -.142E-03 0.315E-03 -.487E+02 -.449E+03 -.148E+02 0.704E+02 0.471E+03 0.215E+02 -.217E+02 -.221E+02 -.674E+01 -.137E-04 -.261E-03 0.210E-03 0.258E+02 0.624E+03 0.502E+02 -.493E+02 -.645E+03 -.566E+02 0.235E+02 0.210E+02 0.642E+01 0.376E-04 0.670E-03 -.503E-03 0.261E+02 0.625E+03 -.499E+02 -.498E+02 -.646E+03 0.566E+02 0.237E+02 0.209E+02 -.666E+01 -.506E-04 -.548E-04 0.105E-03 -.413E+02 -.454E+03 0.878E+01 0.638E+02 0.475E+03 -.155E+02 -.225E+02 -.207E+02 0.677E+01 -.619E-05 -.272E-03 -.260E-03 -.357E+01 -.192E+03 -.346E+02 -.759E+00 0.182E+03 0.195E+02 0.442E+01 0.983E+01 0.153E+02 0.233E-04 0.178E-03 -.129E-04 0.261E+02 0.626E+03 0.507E+02 -.498E+02 -.647E+03 -.572E+02 0.237E+02 0.210E+02 0.660E+01 -.452E-04 0.211E-03 0.349E-03 0.260E+02 0.622E+03 -.505E+02 -.496E+02 -.642E+03 0.567E+02 0.236E+02 0.207E+02 -.616E+01 0.380E-04 0.904E-03 0.580E-04 0.401E+02 -.828E+02 0.328E+02 -.451E+02 0.836E+02 -.373E+02 0.503E+01 -.717E+00 0.455E+01 0.451E-04 -.938E-04 0.330E-04 -.411E+02 0.109E+03 -.310E+02 0.464E+02 -.109E+03 0.357E+02 -.526E+01 0.765E+00 -.468E+01 0.302E-04 0.145E-03 -.302E-04 -.416E+02 0.109E+03 0.314E+02 0.469E+02 -.110E+03 -.361E+02 -.529E+01 0.810E+00 0.471E+01 0.195E-04 0.260E-04 0.154E-04 0.426E+02 -.841E+02 -.292E+02 -.478E+02 0.852E+02 0.338E+02 0.520E+01 -.991E+00 -.450E+01 -.335E-04 -.738E-04 0.287E-04 0.572E+02 -.103E+03 0.161E+01 -.640E+02 0.108E+03 -.439E+01 0.665E+01 -.436E+01 0.267E+01 0.174E-03 -.126E-03 0.139E-04 -.415E+02 0.109E+03 -.312E+02 0.468E+02 -.110E+03 0.359E+02 -.528E+01 0.812E+00 -.471E+01 -.727E-05 0.418E-04 0.496E-04 -.411E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.526E+01 0.809E+00 0.466E+01 -.172E-04 0.154E-03 -.136E-04 -.405E+02 -.117E+03 0.286E+02 0.462E+02 0.123E+03 -.295E+02 -.565E+01 -.597E+01 0.782E+00 0.300E-04 -.606E-04 0.722E-04 0.366E+02 -.791E+02 0.315E+02 -.417E+02 0.798E+02 -.360E+02 0.506E+01 -.647E+00 0.448E+01 0.425E-04 -.688E-04 0.472E-04 -.412E+02 0.109E+03 -.311E+02 0.465E+02 -.110E+03 0.357E+02 -.526E+01 0.787E+00 -.468E+01 0.269E-04 0.139E-03 -.357E-04 -.415E+02 0.109E+03 0.313E+02 0.468E+02 -.110E+03 -.360E+02 -.529E+01 0.815E+00 0.472E+01 0.125E-04 0.252E-04 0.174E-04 0.354E+02 -.834E+02 -.333E+02 -.405E+02 0.843E+02 0.379E+02 0.507E+01 -.840E+00 -.455E+01 -.218E-04 -.819E-04 -.628E-05 -.416E+02 0.109E+03 -.313E+02 0.469E+02 -.110E+03 0.360E+02 -.529E+01 0.802E+00 -.472E+01 -.269E-04 0.370E-04 0.354E-04 -.411E+02 0.108E+03 0.307E+02 0.464E+02 -.109E+03 -.353E+02 -.526E+01 0.787E+00 0.466E+01 0.141E-04 0.156E-03 -.416E-04 0.104E+02 -.426E+02 0.586E+01 -.983E+01 0.337E+02 -.786E+01 -.601E+00 0.839E+01 0.196E+01 0.120E-04 -.152E-03 -.104E-04 0.932E+02 -.463E+03 -.665E+02 -.107E+03 0.466E+03 0.791E+02 0.139E+02 -.287E+01 -.129E+02 -.322E-03 -.722E-03 0.277E-03 -.233E+03 -.762E+03 -.109E+03 0.277E+03 0.779E+03 0.103E+03 -.438E+02 -.171E+02 0.576E+01 0.213E-03 -.969E-03 -.212E-03 0.220E+02 -.787E+03 0.357E+03 -.186E+02 0.808E+03 -.403E+03 -.326E+01 -.203E+02 0.457E+02 0.163E-03 -.114E-02 0.691E-03 0.641E+02 -.789E+03 -.348E+03 -.797E+02 0.809E+03 0.391E+03 0.155E+02 -.198E+02 -.428E+02 -.228E-03 -.948E-03 -.411E-03 0.188E+03 -.761E+03 0.145E+02 -.227E+03 0.777E+03 0.676E-01 0.401E+02 -.152E+02 -.146E+02 0.118E-03 -.100E-02 0.464E-03 0.568E+02 -.822E+03 -.790E+02 -.607E+02 0.874E+03 0.913E+02 0.378E+01 -.522E+02 -.121E+02 0.121E-03 -.648E-03 -.131E-03 -.220E+03 -.893E+03 0.281E+03 0.247E+03 0.916E+03 -.306E+03 -.270E+02 -.229E+02 0.249E+02 -.166E-03 -.105E-02 0.277E-03 ----------------------------------------------------------------------------------------------- -.681E+02 0.468E+02 0.264E+02 -.284E-13 0.398E-11 -.568E-13 0.681E+02 -.468E+02 -.264E+02 0.331E-03 -.394E-02 0.117E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50335 7.78503 0.68969 0.001734 0.007143 -0.034195 6.50929 9.75446 4.81130 -0.010965 0.013506 0.039358 0.75577 7.78185 2.08422 0.004561 0.000160 0.037862 0.75672 9.71101 3.44876 -0.004522 0.014161 -0.023832 6.55358 13.68968 4.73121 0.003671 -0.061098 -0.017157 0.78736 13.61095 3.33447 -0.075484 -0.083024 -0.011281 6.51139 11.62337 0.70421 -0.010829 0.032432 -0.065650 6.47637 5.81273 4.79021 -0.000481 0.018878 -0.002581 0.76234 11.61402 2.07685 -0.044826 -0.001985 0.004064 0.72784 5.79347 3.40365 0.001421 0.020525 0.009210 2.50707 16.58843 5.59978 0.216546 0.364137 0.288390 6.50647 7.79718 6.12618 0.005267 -0.001907 -0.033638 6.50791 9.72162 10.16923 0.010639 0.032910 0.026593 0.75888 7.81448 7.51315 0.010065 0.020444 0.046080 0.76399 9.79827 8.81448 -0.002356 -0.012825 -0.058434 6.50991 13.62949 10.26333 0.125867 -0.010278 -0.035811 0.79766 13.73283 8.93167 -0.046067 -0.245764 0.179267 6.51767 11.74666 6.10978 -0.004752 -0.021414 -0.061434 6.47573 5.79288 10.21453 0.003131 0.019462 -0.007324 0.75840 11.79964 7.50403 0.008357 -0.042187 0.057242 0.72967 5.81537 8.83382 0.003341 0.034501 -0.006380 2.67254 7.78574 0.69006 -0.003750 -0.006789 -0.037423 2.67267 9.76077 4.80707 0.014291 -0.028406 0.028993 4.58781 7.78547 2.08465 0.001667 0.021157 0.046854 4.59427 9.71354 3.45373 0.001109 0.037803 -0.029919 2.71524 13.60754 4.66488 -0.027606 0.296899 0.216815 4.65231 13.63384 3.34557 0.035868 -0.050203 0.021256 2.68833 11.60849 0.73368 0.014866 -0.029297 0.001163 2.64403 5.80932 4.78826 -0.000400 0.028733 0.000503 4.60696 11.62709 2.09285 0.057075 -0.020984 -0.017768 4.56032 5.79908 3.40501 -0.001244 0.014143 0.009283 2.67177 7.79774 6.12178 -0.003528 -0.002844 -0.041600 2.67975 9.72525 10.17586 -0.014860 -0.006135 0.017756 4.58813 7.80604 7.50800 -0.004391 0.002987 0.032883 4.59198 9.77959 8.81248 -0.001427 0.005091 -0.050005 2.67382 13.58706 10.31165 0.091826 -0.049318 -0.008337 4.56492 13.66498 8.93284 0.094824 0.189394 -0.157665 2.67438 11.74283 6.12063 -0.011574 -0.141945 -0.037560 2.64517 5.79247 10.21583 -0.003084 0.019943 -0.005886 4.59792 11.76401 7.48646 -0.001933 -0.023024 0.090207 4.55989 5.81153 8.83177 -0.001396 0.026093 -0.000475 4.66423 16.69237 7.97166 0.027126 -0.099311 0.053832 2.70291 15.00175 5.64285 -0.150772 -0.326010 -0.406431 0.85262 14.94771 2.30345 -0.016977 -0.008809 -0.017999 2.56178 4.50596 5.86072 0.009103 0.015631 0.013428 0.64363 4.48084 2.34262 0.008071 0.011295 -0.011944 2.78441 14.92001 0.49957 0.018059 0.035979 0.077447 1.06424 15.21919 8.22153 -0.055263 -0.155264 0.005296 2.56042 4.48311 0.44322 0.008249 0.007854 0.012845 0.64643 4.52612 7.74465 0.009373 0.011019 -0.008695 6.52764 15.03438 5.73208 -0.063556 -0.086782 0.005116 4.69944 14.96474 2.30928 -0.018664 -0.038650 0.007759 6.39197 4.51124 5.86444 0.009667 0.005158 0.011528 4.47753 4.48789 2.34236 0.006811 0.003384 -0.012443 6.59709 14.94889 0.47855 -0.000420 0.016865 0.000895 4.51756 15.09541 8.02892 0.096551 -0.320109 0.178869 6.39258 4.48387 0.44208 0.004845 0.006011 0.012949 4.47677 4.51894 7.74695 0.009791 0.007184 -0.010189 0.09410 15.02032 1.63801 0.001569 0.030899 0.021876 7.15148 4.43414 6.51890 -0.003685 -0.002540 -0.003803 1.40127 4.39820 1.68833 -0.003241 -0.001909 0.003759 2.01794 15.03000 1.14462 -0.015879 0.032283 0.020925 0.27766 15.69944 7.91792 -0.179653 0.258598 -0.107896 7.14998 4.40097 1.09671 -0.003732 -0.002378 -0.003928 1.40720 4.44260 7.09223 -0.004431 -0.000132 0.006976 7.20889 15.72020 5.61731 0.023203 0.137405 -0.047973 3.93342 15.02656 1.65028 -0.003403 0.035203 0.000974 3.32073 4.42609 6.51521 -0.005038 0.003258 -0.005042 5.23473 4.40455 1.68773 -0.002749 -0.001982 0.003543 5.83885 15.03880 1.13968 -0.017746 0.021463 0.007940 3.31793 4.40165 1.09770 -0.001819 -0.002430 -0.001491 5.23706 4.43860 7.09356 -0.002904 -0.001906 0.005085 3.24389 19.12905 7.17841 -0.046373 -0.530494 -0.045878 3.69112 17.36454 6.66766 -0.021913 0.108296 -0.300006 6.17256 17.18445 7.77654 -0.090336 -0.198579 0.020858 2.61945 17.21456 4.14734 0.153447 -0.033373 0.005510 4.16869 17.31388 9.34040 -0.118925 0.155309 0.208215 1.03038 16.99706 6.09094 0.064539 -0.092371 -0.054823 3.17644 20.04232 7.39161 -0.087261 0.586758 0.157288 4.62550 18.08032 5.80112 0.033685 0.032106 -0.213795 ----------------------------------------------------------------------------------- total drift: 0.046616 0.008777 0.010907 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6865602034 eV energy without entropy= -445.6897669342 energy(sigma->0) = -445.68762911 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.927 0.057 1.707 2 0.722 0.929 0.061 1.713 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.719 5 0.705 0.923 0.155 1.782 6 0.707 0.932 0.150 1.790 7 0.724 0.938 0.059 1.721 8 0.706 0.915 0.147 1.768 9 0.723 0.944 0.060 1.727 10 0.706 0.916 0.147 1.770 11 0.629 0.953 0.485 2.067 12 0.724 0.929 0.058 1.711 13 0.722 0.934 0.062 1.718 14 0.724 0.925 0.057 1.706 15 0.722 0.921 0.060 1.704 16 0.709 0.922 0.148 1.778 17 0.706 0.926 0.157 1.789 18 0.723 0.927 0.057 1.707 19 0.706 0.917 0.148 1.771 20 0.724 0.920 0.056 1.700 21 0.706 0.914 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.927 0.061 1.710 24 0.723 0.927 0.057 1.707 25 0.722 0.933 0.062 1.717 26 0.709 0.911 0.144 1.765 27 0.708 0.930 0.151 1.788 28 0.723 0.949 0.061 1.733 29 0.706 0.915 0.147 1.768 30 0.723 0.942 0.060 1.725 31 0.706 0.917 0.148 1.770 32 0.724 0.928 0.057 1.709 33 0.722 0.934 0.062 1.718 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.708 36 0.708 0.939 0.153 1.800 37 0.706 0.906 0.147 1.759 38 0.722 0.930 0.058 1.710 39 0.706 0.917 0.148 1.771 40 0.722 0.924 0.057 1.703 41 0.706 0.915 0.147 1.768 42 0.628 0.959 0.493 2.079 43 1.240 2.962 0.006 4.208 44 1.247 2.932 0.009 4.188 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.250 2.934 0.011 4.195 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.187 51 1.246 2.937 0.010 4.193 52 1.248 2.932 0.009 4.189 53 1.247 2.931 0.009 4.187 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.968 0.005 4.209 57 1.247 2.931 0.009 4.187 58 1.247 2.931 0.009 4.187 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.152 0.006 0.000 0.159 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.151 0.006 0.000 0.157 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 0.145 0.008 0.001 0.153 74 0.989 2.060 0.019 3.068 75 1.474 3.750 0.006 5.230 76 1.476 3.748 0.006 5.229 77 1.475 3.751 0.006 5.233 78 1.474 3.752 0.005 5.231 79 1.472 3.753 0.008 5.233 80 1.494 3.635 0.010 5.139 -------------------------------------------------- tot 61.81 110.47 4.99 177.27 total amount of memory used by VASP MPI-rank0 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. 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): 710.717 User time (sec): 709.189 System time (sec): 1.528 Elapsed time (sec): 710.830 Maximum memory used (kb): 1566512. Average memory used (kb): N/A Minor page faults: 157082 Major page faults: 0 Voluntary context switches: 7831