vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from svn 13539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2021.06.20 09:02:44 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry Optimized for a Real-space Cutoff 1.55 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06 0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06 1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06 1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry Optimized for a Real-space Cutoff 1.85 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05 0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06 1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0052 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0868 (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 0.064 0.131 0.601- 13 2.34 100 2.37 4 2.40 5 2.41 2 0.188 0.125 0.403- 6 2.35 14 2.35 3 2.36 35 2.36 3 0.063 0.125 0.338- 2 2.36 98 2.36 15 2.36 7 2.36 4 0.191 0.133 0.668- 8 2.33 33 2.36 16 2.38 1 2.40 5 0.063 0.001 0.537- 102 2.39 6 2.39 25 2.40 1 2.41 6 0.188 0.000 0.468- 37 2.31 26 2.35 2 2.35 5 2.39 7 0.063 0.000 0.272- 3 2.36 27 2.36 8 0.132 0.004 0.708- 104 2.30 28 2.33 4 2.33 9 0.065 0.375 0.605- 21 2.37 13 2.37 108 2.38 12 2.39 10 0.188 0.375 0.403- 14 2.35 22 2.35 11 2.36 43 2.36 11 0.063 0.375 0.338- 10 2.36 106 2.36 23 2.36 15 2.36 12 0.194 0.366 0.669- 24 2.32 16 2.38 9 2.39 41 2.39 13 0.063 0.253 0.534- 1 2.34 14 2.36 110 2.36 9 2.37 14 0.188 0.250 0.468- 45 2.35 10 2.35 2 2.35 13 2.36 15 0.063 0.250 0.272- 3 2.36 11 2.36 16 0.229 0.249 0.738- 48 2.35 12 2.38 4 2.38 17 0.063 0.624 0.602- 21 2.36 29 2.36 20 2.37 116 2.37 18 0.188 0.625 0.403- 22 2.35 30 2.35 19 2.36 51 2.36 19 0.063 0.625 0.338- 18 2.36 114 2.36 31 2.36 23 2.36 20 0.192 0.623 0.665- 32 2.32 24 2.33 17 2.37 49 2.41 21 0.063 0.498 0.537- 17 2.36 9 2.37 22 2.39 118 2.40 22 0.188 0.500 0.468- 53 2.33 18 2.35 10 2.35 21 2.39 23 0.063 0.500 0.272- 11 2.36 19 2.36 24 0.257 0.496 0.701- 12 2.32 20 2.33 56 2.33 25 0.062 0.869 0.599- 29 2.33 124 2.36 28 2.36 5 2.40 26 0.188 0.875 0.403- 6 2.35 30 2.35 27 2.36 59 2.36 27 0.063 0.875 0.338- 26 2.36 122 2.36 31 2.36 7 2.36 28 0.187 0.875 0.665- 8 2.33 32 2.33 25 2.36 57 2.38 29 0.063 0.746 0.533- 25 2.33 30 2.35 126 2.35 17 2.36 30 0.188 0.750 0.468- 29 2.35 26 2.35 18 2.35 61 2.36 31 0.063 0.750 0.272- 19 2.36 27 2.36 32 0.257 0.750 0.702- 20 2.32 64 2.32 28 2.33 33 0.312 0.120 0.599- 37 2.32 4 2.36 36 2.37 45 2.38 34 0.438 0.125 0.403- 38 2.35 46 2.35 35 2.36 67 2.36 35 0.313 0.125 0.338- 2 2.36 34 2.36 39 2.36 47 2.36 36 0.439 0.125 0.664- 40 2.34 48 2.34 65 2.36 33 2.37 37 0.312 0.001 0.531- 6 2.31 33 2.32 38 2.32 57 2.33 38 0.438 0.000 0.468- 37 2.32 34 2.35 58 2.35 69 2.39 39 0.313 0.000 0.272- 35 2.36 59 2.36 40 0.500 0.997 0.705- 72 2.34 60 2.34 36 2.34 41 0.313 0.374 0.595- 53 2.35 45 2.35 44 2.39 12 2.39 42 0.438 0.375 0.403- 46 2.35 54 2.35 43 2.36 75 2.36 43 0.313 0.375 0.338- 10 2.36 42 2.36 47 2.36 55 2.36 44 0.433 0.384 0.667- 48 2.32 56 2.37 73 2.38 41 2.39 45 0.312 0.246 0.534- 41 2.35 14 2.35 46 2.36 33 2.38 46 0.438 0.250 0.468- 34 2.35 42 2.35 45 2.36 77 2.36 47 0.313 0.250 0.272- 35 2.36 43 2.36 48 0.374 0.253 0.702- 44 2.32 36 2.34 16 2.35 49 0.316 0.626 0.594- 61 2.34 53 2.34 52 2.35 20 2.41 50 0.438 0.625 0.403- 54 2.35 62 2.35 51 2.36 83 2.36 51 0.313 0.625 0.338- 18 2.36 50 2.36 55 2.36 63 2.36 52 0.430 0.624 0.669- 49 2.35 64 2.39 56 2.39 81 2.39 53 0.313 0.500 0.531- 54 2.32 22 2.33 49 2.34 41 2.35 54 0.438 0.500 0.468- 53 2.32 50 2.35 42 2.35 85 2.39 55 0.313 0.500 0.272- 43 2.36 51 2.36 56 0.401 0.502 0.737- 24 2.33 44 2.37 52 2.39 57 0.314 0.882 0.599- 37 2.33 60 2.36 28 2.38 61 2.38 58 0.438 0.875 0.403- 38 2.35 62 2.35 59 2.36 91 2.36 59 0.313 0.875 0.338- 26 2.36 58 2.36 39 2.36 63 2.36 60 0.436 0.868 0.667- 40 2.34 57 2.36 64 2.37 89 2.40 61 0.313 0.755 0.534- 49 2.34 62 2.35 30 2.36 57 2.38 62 0.438 0.750 0.468- 50 2.35 58 2.35 61 2.35 93 2.37 63 0.313 0.750 0.272- 51 2.36 59 2.36 64 0.401 0.748 0.734- 32 2.32 60 2.37 52 2.39 65 0.564 0.132 0.598- 77 2.33 68 2.36 36 2.36 69 2.39 66 0.688 0.125 0.403- 70 2.35 78 2.35 67 2.36 99 2.36 67 0.563 0.125 0.338- 34 2.36 66 2.36 71 2.36 79 2.36 68 0.684 0.117 0.668- 80 2.33 65 2.36 72 2.37 97 2.40 69 0.563 0.000 0.537- 70 2.39 38 2.39 65 2.39 89 2.40 70 0.688 0.000 0.468- 101 2.33 90 2.35 66 2.35 69 2.39 71 0.563 0.000 0.272- 67 2.36 91 2.36 72 0.645 0.000 0.737- 40 2.34 68 2.37 92 2.38 73 0.563 0.377 0.605- 85 2.37 77 2.38 76 2.38 44 2.38 74 0.688 0.375 0.403- 78 2.35 86 2.35 75 2.36 107 2.36 75 0.563 0.375 0.338- 42 2.36 74 2.36 79 2.36 87 2.36 76 0.693 0.383 0.666- 80 2.32 105 2.37 73 2.38 88 2.39 77 0.563 0.256 0.534- 65 2.33 78 2.36 46 2.36 73 2.38 78 0.688 0.250 0.468- 66 2.35 74 2.35 77 2.36 109 2.37 79 0.563 0.250 0.272- 67 2.36 75 2.36 80 0.741 0.249 0.703- 112 2.31 76 2.32 68 2.33 81 0.561 0.625 0.606- 85 2.38 93 2.39 84 2.39 52 2.39 82 0.688 0.625 0.403- 86 2.35 94 2.35 83 2.36 115 2.36 83 0.563 0.625 0.338- 50 2.36 82 2.36 87 2.36 95 2.36 84 0.693 0.618 0.667- 96 2.33 113 2.37 81 2.39 88 2.39 85 0.562 0.501 0.537- 73 2.37 81 2.38 54 2.39 86 2.40 86 0.688 0.500 0.468- 117 2.32 82 2.35 74 2.35 85 2.40 87 0.563 0.500 0.272- 75 2.36 83 2.36 88 0.724 0.500 0.738- 120 2.34 76 2.39 84 2.39 89 0.562 0.870 0.600- 93 2.34 92 2.37 60 2.40 69 2.40 90 0.688 0.875 0.403- 70 2.35 94 2.35 91 2.36 123 2.36 91 0.563 0.875 0.338- 58 2.36 90 2.36 71 2.36 95 2.36 92 0.684 0.882 0.669- 96 2.34 89 2.37 72 2.38 121 2.39 93 0.563 0.746 0.535- 89 2.34 62 2.37 94 2.37 81 2.39 94 0.688 0.750 0.468- 82 2.35 90 2.35 125 2.36 93 2.37 95 0.563 0.750 0.272- 83 2.36 91 2.36 96 0.734 0.751 0.711- 128 2.28 84 2.33 92 2.34 97 0.812 0.120 0.603- 101 2.36 100 2.38 68 2.40 109 2.40 98 0.938 0.125 0.403- 102 2.35 110 2.35 3 2.36 99 2.36 99 0.813 0.125 0.338- 66 2.36 98 2.36 103 2.36 111 2.36 100 0.940 0.123 0.668- 112 2.36 104 2.36 1 2.37 97 2.38 101 0.813 0.001 0.532- 102 2.33 70 2.33 97 2.36 121 2.37 102 0.938 0.000 0.468- 101 2.33 98 2.35 122 2.35 5 2.39 103 0.813 0.000 0.272- 99 2.36 123 2.36 104 0.985 0.000 0.728- 8 2.30 124 2.35 100 2.36 105 0.812 0.374 0.594- 117 2.34 109 2.35 76 2.37 108 2.39 106 0.938 0.375 0.403- 110 2.35 118 2.35 11 2.36 107 2.36 107 0.813 0.375 0.338- 74 2.36 106 2.36 111 2.36 119 2.36 108 0.934 0.370 0.665- 120 2.33 112 2.33 9 2.38 105 2.39 109 0.813 0.245 0.534- 105 2.35 110 2.36 78 2.37 97 2.40 110 0.938 0.250 0.468- 98 2.35 106 2.35 109 2.36 13 2.36 111 0.813 0.250 0.272- 99 2.36 107 2.36 112 0.889 0.247 0.722- 80 2.31 108 2.33 100 2.36 113 0.810 0.627 0.594- 125 2.34 117 2.35 84 2.37 116 2.39 114 0.938 0.625 0.403- 118 2.35 126 2.35 19 2.36 115 2.36 115 0.813 0.625 0.338- 82 2.36 114 2.36 119 2.36 127 2.36 116 0.933 0.626 0.664- 128 2.31 120 2.33 17 2.37 113 2.39 117 0.812 0.500 0.531- 86 2.32 118 2.32 105 2.34 113 2.35 118 0.938 0.500 0.468- 117 2.32 114 2.35 106 2.35 21 2.40 119 0.813 0.500 0.272- 107 2.36 115 2.36 120 0.868 0.498 0.700- 108 2.33 116 2.33 88 2.34 121 0.812 0.881 0.603- 101 2.37 124 2.39 125 2.39 92 2.39 122 0.938 0.875 0.403- 102 2.35 126 2.35 123 2.36 27 2.36 123 0.813 0.875 0.338- 90 2.36 122 2.36 103 2.36 127 2.36 124 0.941 0.879 0.667- 128 2.33 104 2.35 25 2.36 121 2.39 125 0.812 0.756 0.534- 113 2.34 94 2.36 126 2.36 121 2.39 126 0.938 0.750 0.468- 29 2.35 114 2.35 122 2.35 125 2.36 127 0.813 0.750 0.272- 115 2.36 123 2.36 128 0.883 0.753 0.712- 96 2.28 116 2.31 124 2.33 129 0.753 0.755 0.901- 130 1.47 131 1.49 132 1.49 133 1.51 130 0.779 0.663 0.901- 129 1.47 131 0.660 0.759 0.879- 129 1.49 132 0.823 0.799 0.864- 129 1.49 133 0.751 0.798 0.966- 129 1.51 LATTYP: Found a simple tetragonal cell. ALAT = 15.3610800000 C/A-ratio = 1.3581024251 Lattice vectors: A1 = ( 15.3610800000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 15.3610800000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 20.8619200000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained 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 : 4922.6366 direct lattice vectors reciprocal lattice vectors 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000 0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227 length of vectors 15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227 position of ions in fractional coordinates (direct lattice) 0.063940130 0.130759270 0.601116450 0.187555240 0.125132170 0.403406470 0.062555240 0.125132170 0.337612420 0.190503780 0.133431730 0.668208770 0.062530300 0.000573530 0.536972960 0.187555240 0.000132170 0.468439080 0.062555240 0.000132170 0.271769610 0.132458610 0.003858000 0.708074460 0.064697110 0.374613520 0.604794720 0.187555240 0.375132170 0.403406470 0.062555240 0.375132170 0.337612420 0.193761270 0.366205990 0.668544840 0.062810950 0.253356840 0.534191200 0.187555240 0.250132170 0.468439080 0.062555240 0.250132170 0.271769610 0.229131160 0.249143980 0.738297920 0.062759520 0.623754110 0.602490620 0.187555240 0.625132170 0.403406470 0.062555240 0.625132170 0.337612420 0.191808810 0.623122370 0.664972320 0.062770570 0.498468540 0.536858270 0.187555240 0.500132170 0.468439080 0.062555240 0.500132170 0.271769610 0.257209850 0.495766290 0.701273160 0.062282800 0.868746510 0.598753190 0.187555240 0.875132170 0.403406470 0.062555240 0.875132170 0.337612420 0.187029410 0.875269230 0.664799620 0.062560470 0.745725870 0.533335270 0.187555240 0.750132170 0.468439080 0.062555240 0.750132170 0.271769610 0.256828350 0.749965190 0.701587890 0.311502240 0.119578390 0.599268660 0.437555240 0.125132170 0.403406470 0.312555240 0.125132170 0.337612420 0.438526230 0.124880090 0.663549030 0.312343490 0.000888280 0.530619300 0.437555240 0.000132170 0.468439080 0.312555240 0.000132170 0.271769610 0.499655790 0.996657550 0.704633370 0.312900300 0.374450200 0.595013080 0.437555240 0.375132170 0.403406470 0.312555240 0.375132170 0.337612420 0.433280590 0.383673630 0.667137320 0.312087100 0.246332760 0.533702390 0.437555240 0.250132170 0.468439080 0.312555240 0.250132170 0.271769610 0.374399250 0.252928000 0.702473590 0.316027930 0.626373430 0.594247290 0.437555240 0.625132170 0.403406470 0.312555240 0.625132170 0.337612420 0.430499950 0.623687870 0.668895450 0.312787460 0.500213320 0.531170280 0.437555240 0.500132170 0.468439080 0.312555240 0.500132170 0.271769610 0.401141340 0.501768340 0.736683700 0.313513210 0.881509050 0.599321180 0.437555240 0.875132170 0.403406470 0.312555240 0.875132170 0.337612420 0.435503650 0.868170010 0.667359400 0.312808810 0.754519680 0.533670290 0.437555240 0.750132170 0.468439080 0.312555240 0.750132170 0.271769610 0.401398490 0.748084290 0.734124140 0.563959420 0.131658820 0.598257090 0.687555240 0.125132170 0.403406470 0.562555240 0.125132170 0.337612420 0.683655050 0.116927360 0.668136430 0.562622770 0.000284640 0.536635580 0.687555240 0.000132170 0.468439080 0.562555240 0.000132170 0.271769610 0.645092960 0.000202150 0.737138450 0.562879720 0.377160170 0.604602380 0.687555240 0.375132170 0.403406470 0.562555240 0.375132170 0.337612420 0.693136680 0.383199110 0.666393710 0.562833210 0.255668730 0.534038310 0.687555240 0.250132170 0.468439080 0.562555240 0.250132170 0.271769610 0.741435830 0.248829300 0.702990010 0.561188880 0.624579590 0.606298840 0.687555240 0.625132170 0.403406470 0.562555240 0.625132170 0.337612420 0.692998270 0.618096880 0.666753090 0.562264910 0.501380640 0.537129370 0.687555240 0.500132170 0.468439080 0.562555240 0.500132170 0.271769610 0.724321190 0.500291760 0.738044510 0.562096680 0.869872610 0.600258060 0.687555240 0.875132170 0.403406470 0.562555240 0.875132170 0.337612420 0.683970990 0.882183610 0.669201260 0.562500120 0.745764840 0.534833590 0.687555240 0.750132170 0.468439080 0.562555240 0.750132170 0.271769610 0.734476340 0.750678380 0.711347950 0.812286100 0.119586040 0.603099780 0.937555240 0.125132170 0.403406470 0.812555240 0.125132170 0.337612420 0.939840860 0.122820960 0.668072220 0.812774920 0.000551070 0.531787010 0.937555240 0.000132170 0.468439080 0.812555240 0.000132170 0.271769610 0.984865250 0.000286240 0.727559360 0.811625520 0.374151390 0.593865730 0.937555240 0.375132170 0.403406470 0.812555240 0.375132170 0.337612420 0.933532670 0.370153450 0.665304330 0.812918530 0.244605890 0.534300050 0.937555240 0.250132170 0.468439080 0.812555240 0.250132170 0.271769610 0.889444670 0.247463340 0.722489220 0.810297710 0.627303540 0.593613560 0.937555240 0.625132170 0.403406470 0.812555240 0.625132170 0.337612420 0.932984530 0.626329560 0.664155640 0.812384670 0.500448040 0.530918660 0.937555240 0.500132170 0.468439080 0.812555240 0.500132170 0.271769610 0.867923710 0.498233360 0.700079890 0.811647940 0.880692720 0.603330670 0.937555240 0.875132170 0.403406470 0.812555240 0.875132170 0.337612420 0.940689790 0.879058470 0.667452780 0.812453750 0.756398920 0.534097580 0.937555240 0.750132170 0.468439080 0.812555240 0.750132170 0.271769610 0.882949080 0.752556440 0.712131630 0.752528650 0.754775560 0.900922270 0.778551930 0.662946850 0.901153360 0.659986750 0.758833890 0.879322280 0.823165980 0.799285010 0.864321880 0.751109600 0.797961220 0.965748320 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 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328 number of dos NEDOS = 301 number of ions NIONS = 133 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 302400 max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253 dimension x,y,z NGX = 60 NGY = 60 NGZ = 84 dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168 support grid NGXF= 120 NGYF= 120 NGZF= 168 ions per type = 129 4 NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u. NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 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 METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z ENINI = 250.0 initial cutoff ENAUG = 400.0 eV augmentation charge cutoff NELM = 60; 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 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= -0.539E-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 1.00 Ionic Valenz ZVAL = 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 NELECT = 520.0000 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 = 0.76E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 37.01 249.77 Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899 Thomas-Fermi vector in A = 1.875825 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 68 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 : 250.00 volume of cell : 4922.64 direct lattice vectors reciprocal lattice vectors 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000 0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227 length of vectors 15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.06394013 0.13075927 0.60111645 0.18755524 0.12513217 0.40340647 0.06255524 0.12513217 0.33761242 0.19050378 0.13343173 0.66820877 0.06253030 0.00057353 0.53697296 0.18755524 0.00013217 0.46843908 0.06255524 0.00013217 0.27176961 0.13245861 0.00385800 0.70807446 0.06469711 0.37461352 0.60479472 0.18755524 0.37513217 0.40340647 0.06255524 0.37513217 0.33761242 0.19376127 0.36620599 0.66854484 0.06281095 0.25335684 0.53419120 0.18755524 0.25013217 0.46843908 0.06255524 0.25013217 0.27176961 0.22913116 0.24914398 0.73829792 0.06275952 0.62375411 0.60249062 0.18755524 0.62513217 0.40340647 0.06255524 0.62513217 0.33761242 0.19180881 0.62312237 0.66497232 0.06277057 0.49846854 0.53685827 0.18755524 0.50013217 0.46843908 0.06255524 0.50013217 0.27176961 0.25720985 0.49576629 0.70127316 0.06228280 0.86874651 0.59875319 0.18755524 0.87513217 0.40340647 0.06255524 0.87513217 0.33761242 0.18702941 0.87526923 0.66479962 0.06256047 0.74572587 0.53333527 0.18755524 0.75013217 0.46843908 0.06255524 0.75013217 0.27176961 0.25682835 0.74996519 0.70158789 0.31150224 0.11957839 0.59926866 0.43755524 0.12513217 0.40340647 0.31255524 0.12513217 0.33761242 0.43852623 0.12488009 0.66354903 0.31234349 0.00088828 0.53061930 0.43755524 0.00013217 0.46843908 0.31255524 0.00013217 0.27176961 0.49965579 0.99665755 0.70463337 0.31290030 0.37445020 0.59501308 0.43755524 0.37513217 0.40340647 0.31255524 0.37513217 0.33761242 0.43328059 0.38367363 0.66713732 0.31208710 0.24633276 0.53370239 0.43755524 0.25013217 0.46843908 0.31255524 0.25013217 0.27176961 0.37439925 0.25292800 0.70247359 0.31602793 0.62637343 0.59424729 0.43755524 0.62513217 0.40340647 0.31255524 0.62513217 0.33761242 0.43049995 0.62368787 0.66889545 0.31278746 0.50021332 0.53117028 0.43755524 0.50013217 0.46843908 0.31255524 0.50013217 0.27176961 0.40114134 0.50176834 0.73668370 0.31351321 0.88150905 0.59932118 0.43755524 0.87513217 0.40340647 0.31255524 0.87513217 0.33761242 0.43550365 0.86817001 0.66735940 0.31280881 0.75451968 0.53367029 0.43755524 0.75013217 0.46843908 0.31255524 0.75013217 0.27176961 0.40139849 0.74808429 0.73412414 0.56395942 0.13165882 0.59825709 0.68755524 0.12513217 0.40340647 0.56255524 0.12513217 0.33761242 0.68365505 0.11692736 0.66813643 0.56262277 0.00028464 0.53663558 0.68755524 0.00013217 0.46843908 0.56255524 0.00013217 0.27176961 0.64509296 0.00020215 0.73713845 0.56287972 0.37716017 0.60460238 0.68755524 0.37513217 0.40340647 0.56255524 0.37513217 0.33761242 0.69313668 0.38319911 0.66639371 0.56283321 0.25566873 0.53403831 0.68755524 0.25013217 0.46843908 0.56255524 0.25013217 0.27176961 0.74143583 0.24882930 0.70299001 0.56118888 0.62457959 0.60629884 0.68755524 0.62513217 0.40340647 0.56255524 0.62513217 0.33761242 0.69299827 0.61809688 0.66675309 0.56226491 0.50138064 0.53712937 0.68755524 0.50013217 0.46843908 0.56255524 0.50013217 0.27176961 0.72432119 0.50029176 0.73804451 0.56209668 0.86987261 0.60025806 0.68755524 0.87513217 0.40340647 0.56255524 0.87513217 0.33761242 0.68397099 0.88218361 0.66920126 0.56250012 0.74576484 0.53483359 0.68755524 0.75013217 0.46843908 0.56255524 0.75013217 0.27176961 0.73447634 0.75067838 0.71134795 0.81228610 0.11958604 0.60309978 0.93755524 0.12513217 0.40340647 0.81255524 0.12513217 0.33761242 0.93984086 0.12282096 0.66807222 0.81277492 0.00055107 0.53178701 0.93755524 0.00013217 0.46843908 0.81255524 0.00013217 0.27176961 0.98486525 0.00028624 0.72755936 0.81162552 0.37415139 0.59386573 0.93755524 0.37513217 0.40340647 0.81255524 0.37513217 0.33761242 0.93353267 0.37015345 0.66530433 0.81291853 0.24460589 0.53430005 0.93755524 0.25013217 0.46843908 0.81255524 0.25013217 0.27176961 0.88944467 0.24746334 0.72248922 0.81029771 0.62730354 0.59361356 0.93755524 0.62513217 0.40340647 0.81255524 0.62513217 0.33761242 0.93298453 0.62632956 0.66415564 0.81238467 0.50044804 0.53091866 0.93755524 0.50013217 0.46843908 0.81255524 0.50013217 0.27176961 0.86792371 0.49823336 0.70007989 0.81164794 0.88069272 0.60333067 0.93755524 0.87513217 0.40340647 0.81255524 0.87513217 0.33761242 0.94068979 0.87905847 0.66745278 0.81245375 0.75639892 0.53409758 0.93755524 0.75013217 0.46843908 0.81255524 0.75013217 0.27176961 0.88294908 0.75255644 0.71213163 0.75252865 0.75477556 0.90092227 0.77855193 0.66294685 0.90115336 0.65998675 0.75883389 0.87932228 0.82316598 0.79928501 0.86432188 0.75110960 0.79796122 0.96574832 position of ions in cartesian coordinates (Angst): 0.98218945 2.00860361 12.54044329 2.88105105 1.92216527 8.41583350 0.96091605 1.92216527 7.04324330 2.92634380 2.04965548 13.94011790 0.96053294 0.00881004 11.20228693 2.88105105 0.00203027 9.77253861 0.96091605 0.00203027 5.66963586 2.03470730 0.05926305 14.77179274 0.99381748 5.75446825 12.61717907 2.88105105 5.76243527 8.41583350 0.96091605 5.76243527 7.04324330 2.97638237 5.62531951 13.94712897 0.96484403 3.89183469 11.14425408 2.88105105 3.84230027 9.77253861 0.96091605 3.84230027 5.66963586 3.51970208 3.82712061 15.40231214 0.96405401 9.58153678 12.56911112 2.88105105 9.60270527 8.41583350 0.96091605 9.60270527 7.04324330 2.94639048 9.57183258 13.87259934 0.96422375 7.65701512 11.19989428 2.88105105 7.68257027 9.77253861 0.96091605 7.68257027 5.66963586 3.95102108 7.61550564 14.62990456 0.95673107 13.34488464 12.49114115 2.88105105 13.44297527 8.41583350 0.96091605 13.44297527 7.04324330 2.87297373 13.44508066 13.86899649 0.96099638 11.45515475 11.12639774 2.88105105 11.52284027 9.77253861 0.96091605 11.52284027 5.66963586 3.94516083 11.52027528 14.63647043 4.78501083 1.83685322 12.50189484 6.72132105 1.92216527 8.41583350 4.80118605 1.92216527 7.04324330 6.73623650 1.91829305 13.84290678 4.79793334 0.01364494 11.06973739 6.72132105 0.00203027 9.77253861 4.80118605 0.00203027 5.66963586 7.67525256 15.30973636 14.70000499 4.80648654 5.75195948 12.41311527 6.72132105 5.76243527 8.41583350 4.80118605 5.76243527 7.04324330 6.65565781 5.89364132 13.91776540 4.79399491 3.78393723 11.13405656 6.72132105 3.84230027 9.77253861 4.80118605 3.84230027 5.66963586 5.75117683 3.88524724 14.65494784 4.85453031 9.62177237 12.39713942 6.72132105 9.60270527 8.41583350 4.80118605 9.60270527 7.04324330 6.61294417 9.58051927 13.95444337 4.80475320 7.68381683 11.08123189 6.72132105 7.68257027 9.77253861 4.80118605 7.68257027 5.66963586 6.16196422 7.70770361 15.36863641 4.81590150 13.54093104 12.50299051 6.72132105 13.44297527 8.41583350 4.80118605 13.44297527 7.04324330 6.68980641 13.33602898 13.92239841 4.80508116 11.59023717 11.13338690 6.72132105 11.52284027 9.77253861 4.80118605 11.52284027 5.66963586 6.16591432 11.49138263 15.31523908 8.66302577 2.02242167 12.48079155 10.56159105 1.92216527 8.41583350 8.64145605 1.92216527 7.04324330 10.50167992 1.79613053 13.93860875 8.64249338 0.00437238 11.19524854 10.56159105 0.00203027 9.77253861 8.64145605 0.00203027 5.66963586 9.90932457 0.00310524 15.37812337 8.64644041 5.79358754 12.61316648 10.56159105 5.76243527 8.41583350 8.64145605 5.76243527 7.04324330 10.64732799 5.88635218 13.90225227 8.64572597 3.92734782 11.14106450 10.56159105 3.84230027 9.77253861 8.64145605 3.84230027 5.66963586 11.38925510 3.82228678 14.66572135 8.62046728 9.59421705 12.64855790 10.56159105 9.60270527 8.41583350 8.64145605 9.60270527 7.04324330 10.64520187 9.49463562 13.90974962 8.63699626 7.70174812 11.20554995 10.56159105 7.68257027 9.77253861 8.64145605 7.68257027 5.66963586 11.12635575 7.68502175 15.39702552 8.63441207 13.36218275 12.52253563 10.56159105 13.44297527 8.41583350 8.64145605 13.44297527 7.04324330 10.50653310 13.55129301 13.96082315 8.64060934 11.45575337 11.15765557 10.56159105 11.52284027 9.77253861 8.64145605 11.52284027 5.66963586 11.28234982 11.53123065 14.84008403 12.47759176 1.83697073 12.58181936 14.40186105 1.92216527 8.41583350 12.48172605 1.92216527 7.04324330 14.43697064 1.88666259 13.93726921 12.48510057 0.00846503 11.09409806 14.40186105 0.00203027 9.77253861 12.48172605 0.00203027 5.66963586 15.12859389 0.00439696 15.17828516 12.46744454 5.74736943 12.38917935 14.40186105 5.76243527 8.41583350 12.48172605 5.76243527 7.04324330 14.34007003 5.68595676 13.87952571 12.48730657 3.75741064 11.14652490 14.40186105 3.84230027 9.77253861 12.48172605 3.84230027 5.66963586 13.66283073 3.80130416 15.07251231 12.44704795 9.63605986 12.38391860 14.40186105 9.60270527 8.41583350 12.48172605 9.60270527 7.04324330 14.33165000 9.62109848 13.85556183 12.47910591 7.68742238 11.07598261 14.40186105 7.68257027 9.77253861 12.48172605 7.68257027 5.66963586 13.33224554 7.65340250 14.60501066 12.46778894 13.52839133 12.58663617 14.40186105 13.44297527 8.41583350 12.48172605 13.44297527 7.04324330 14.45001112 13.50328748 13.92434650 12.48016705 11.61910432 11.14230099 14.40186105 11.52284027 9.77253861 12.48172605 11.52284027 5.66963586 13.56305145 11.56007968 14.85643309 11.55965279 11.59416776 18.79496832 11.95939848 10.18357960 18.79978930 10.13810927 11.65650809 18.34435106 12.64471847 12.27788098 18.03141391 11.53785465 12.25754614 20.14736419 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44177 maximum and minimum number of plane-waves per node : 44177 44177 maximum number of plane-waves: 44177 maximum index in each direction: IXMAX= 19 IYMAX= 19 IZMAX= 26 IXMIN= -19 IYMIN= -19 IZMIN= -26 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 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 108 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 170285. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12474. kBytes fftplans : 21749. kBytes grid : 46310. kBytes one-center: 408. kBytes wavefun : 59344. kBytes INWAV: cpu time 0.0001: real time 0.0001 Broyden mixing: mesh for mixing (old mesh) NGX = 39 NGY = 39 NGZ = 53 (NGX =120 NGY =120 NGZ =168) gives a total of 80613 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 520.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1594 Maximum index for augmentation-charges 519 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.104 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.0712: real time 0.1783 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.9958: real time 1.7429 SETDIJ: cpu time 0.0847: real time 0.1162 EDDAV: cpu time 13.6594: real time 32.1339 DOS: cpu time 0.0069: real time 0.0216 -------------------------------------------- LOOP: cpu time 14.7502: real time 34.0180 eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1529369E+04 (-0.1224827E+05) number of electron 520.0000000 magnetization augmentation part 520.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38165.36584582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.37501326 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = 0.00709634 eigenvalues EBANDS = -423.74174342 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1529.36866103 eV energy without entropy = 1529.36156469 energy(sigma->0) = 1529.36629558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 14.6093: real time 27.3586 DOS: cpu time 0.0487: real time 0.1024 -------------------------------------------- LOOP: cpu time 14.6589: real time 27.4811 eigenvalue-minimisations : 808 total energy-change (2. order) :-0.2026924E+04 (-0.1942203E+04) number of electron 520.0000000 magnetization augmentation part 520.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38165.36584582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.37501326 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = 0.02228518 eigenvalues EBANDS = -2450.68058885 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.55499555 eV energy without entropy = -497.57728073 energy(sigma->0) = -497.56242395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 14.1618: real time 27.8349 DOS: cpu time 0.0134: real time 0.0452 -------------------------------------------- LOOP: cpu time 14.1763: real time 27.8818 eigenvalue-minimisations : 808 total energy-change (2. order) :-0.1684658E+03 (-0.1640414E+03) number of electron 520.0000000 magnetization augmentation part 520.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38165.36584582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.37501326 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = -0.13772856 eigenvalues EBANDS = -2618.98640658 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -666.02082703 eV energy without entropy = -665.88309847 energy(sigma->0) = -665.97491751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 11.7992: real time 30.3679 DOS: cpu time 0.0106: real time 0.0293 -------------------------------------------- LOOP: cpu time 11.8107: real time 30.4008 eigenvalue-minimisations : 944 total energy-change (2. order) :-0.8156910E+01 (-0.8094889E+01) number of electron 520.0000000 magnetization augmentation part 520.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38165.36584582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.37501326 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = -0.15985864 eigenvalues EBANDS = -2627.12118641 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.17773694 eV energy without entropy = -674.01787830 energy(sigma->0) = -674.12445072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 11.8611: real time 26.7052 DOS: cpu time 0.0023: real time 0.0023 CHARGE: cpu time 0.1688: real time 2.0843 MIXING: cpu time 0.0461: real time 0.0475 -------------------------------------------- LOOP: cpu time 12.0791: real time 28.8400 eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2163721E+00 (-0.2156934E+00) number of electron 519.9999951 magnetization augmentation part -30.8461538 magnetization Broyden mixing: rms(total) = 0.41054E+01 rms(broyden)= 0.41052E+01 rms(prec ) = 0.42901E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38165.36584582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.37501326 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = -0.16163845 eigenvalues EBANDS = -2627.33577872 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.39410905 eV energy without entropy = -674.23247060 energy(sigma->0) = -674.34022957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 1.1740: real time 1.6874 SETDIJ: cpu time 0.1541: real time 0.1701 EDDAV: cpu time 11.0565: real time 20.0524 DOS: cpu time 0.0695: real time 0.2793 CHARGE: cpu time 0.7470: real time 3.2106 MIXING: cpu time 0.5073: real time 1.9834 -------------------------------------------- LOOP: cpu time 13.7100: real time 27.3846 eigenvalue-minimisations : 744 total energy-change (2. order) : 0.1356836E+02 (-0.2043036E+01) number of electron 519.9999954 magnetization augmentation part -30.4610949 magnetization Broyden mixing: rms(total) = 0.24434E+01 rms(broyden)= 0.24433E+01 rms(prec ) = 0.25172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3329 2.3329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38417.79753801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1199.94198720 PAW double counting = 25102.01213781 -22838.79657844 entropy T*S EENTRO = -0.09538821 eigenvalues EBANDS = -2369.55272182 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -660.82575296 eV energy without entropy = -660.73036475 energy(sigma->0) = -660.79395689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 2.3387: real time 7.5619 SETDIJ: cpu time 0.0607: real time 0.2166 EDDAV: cpu time 9.2628: real time 19.7128 DOS: cpu time 0.0254: real time 0.0584 CHARGE: cpu time 0.1253: real time 0.9888 MIXING: cpu time 0.0298: real time 0.1351 -------------------------------------------- LOOP: cpu time 11.8471: real time 28.6926 eigenvalue-minimisations : 744 total energy-change (2. order) : 0.3686046E+01 (-0.1766802E+01) number of electron 519.9999951 magnetization augmentation part -30.0438898 magnetization Broyden mixing: rms(total) = 0.52430E+00 rms(broyden)= 0.52426E+00 rms(prec ) = 0.60602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5977 0.7492 2.4462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38616.51370768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1178.51136294 PAW double counting = 53046.33512999 -50790.23332770 entropy T*S EENTRO = 0.07793198 eigenvalues EBANDS = -2181.64069363 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.13970705 eV energy without entropy = -657.21763904 energy(sigma->0) = -657.16568438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 1.2260: real time 1.8703 SETDIJ: cpu time 0.1086: real time 0.1408 EDDAV: cpu time 13.8183: real time 20.2450 DOS: cpu time 0.0086: real time 0.0324 CHARGE: cpu time 0.4630: real time 3.0668 MIXING: cpu time 0.3458: real time 0.8783 -------------------------------------------- LOOP: cpu time 15.9759: real time 26.2438 eigenvalue-minimisations : 816 total energy-change (2. order) :-0.8986009E-01 (-0.3628010E+00) number of electron 519.9999952 magnetization augmentation part -30.0496107 magnetization Broyden mixing: rms(total) = 0.34997E+00 rms(broyden)= 0.34989E+00 rms(prec ) = 0.51237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 2.4577 0.6794 0.6794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38634.10475554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1175.92625318 PAW double counting = 57304.24329416 -55048.22626239 entropy T*S EENTRO = -0.03702731 eigenvalues EBANDS = -2166.52488579 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.22956714 eV energy without entropy = -657.19253984 energy(sigma->0) = -657.21722471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 2.2972: real time 4.9501 SETDIJ: cpu time 0.1805: real time 0.1846 EDDAV: cpu time 8.9815: real time 31.4506 DOS: cpu time 0.0054: real time 0.0218 CHARGE: cpu time 0.5228: real time 2.4092 MIXING: cpu time 0.0917: real time 0.0934 -------------------------------------------- LOOP: cpu time 12.0837: real time 39.1216 eigenvalue-minimisations : 816 total energy-change (2. order) : 0.2180954E+00 (-0.1800571E+00) number of electron 519.9999949 magnetization augmentation part -30.0589599 magnetization Broyden mixing: rms(total) = 0.23041E+00 rms(broyden)= 0.23036E+00 rms(prec ) = 0.31392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1730 2.4414 0.9442 0.9442 0.3623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38639.31234478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1175.52100157 PAW double counting = 57986.13945195 -55729.90860115 entropy T*S EENTRO = 0.02154942 eigenvalues EBANDS = -2161.77684854 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.01147175 eV energy without entropy = -657.03302117 energy(sigma->0) = -657.01865489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 1.6335: real time 1.6584 SETDIJ: cpu time 0.1055: real time 0.1057 EDDAV: cpu time 9.1115: real time 17.2655 DOS: cpu time 0.0157: real time 0.0778 CHARGE: cpu time 0.1657: real time 4.4125 MIXING: cpu time 0.0852: real time 0.1119 -------------------------------------------- LOOP: cpu time 11.1187: real time 23.6334 eigenvalue-minimisations : 792 total energy-change (2. order) : 0.5558556E-01 (-0.6731033E-01) number of electron 519.9999950 magnetization augmentation part -30.0689144 magnetization Broyden mixing: rms(total) = 0.14808E+00 rms(broyden)= 0.14806E+00 rms(prec ) = 0.19002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 2.3888 1.2436 1.2436 0.5619 0.3063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38643.19738625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1175.37434759 PAW double counting = 58105.57458068 -55849.07587299 entropy T*S EENTRO = 0.01566059 eigenvalues EBANDS = -2158.24484354 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -656.95588620 eV energy without entropy = -656.97154678 energy(sigma->0) = -656.96110639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 1.5795: real time 2.5060 SETDIJ: cpu time 0.1230: real time 0.3018 EDDAV: cpu time 17.5651: real time 35.5996 DOS: cpu time 0.0036: real time 0.0069 CHARGE: cpu time 0.0963: real time 1.1956 MIXING: cpu time 0.0746: real time 0.1906 -------------------------------------------- LOOP: cpu time 19.4494: real time 39.8194 eigenvalue-minimisations : 784 total energy-change (2. order) : 0.1486795E-01 (-0.1955060E-01) number of electron 519.9999951 magnetization augmentation part -30.0787792 magnetization Broyden mixing: rms(total) = 0.83333E-01 rms(broyden)= 0.83320E-01 rms(prec ) = 0.11711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1185 2.3106 1.4164 1.4164 0.8129 0.4486 0.3059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38649.74313308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1175.26429952 PAW double counting = 58006.48371297 -55749.69213405 entropy T*S EENTRO = -0.03184358 eigenvalues EBANDS = -2152.03964389 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -656.94101824 eV energy without entropy = -656.90917466 energy(sigma->0) = -656.93040372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.9475: real time 1.1478 SETDIJ: cpu time 0.2511: real time 0.2523 EDDAV: cpu time 10.1497: real time 22.5572 DOS: cpu time 0.0033: real time 0.0145 CHARGE: cpu time 0.2695: real time 0.8230 MIXING: cpu time 0.1773: real time 0.2209 -------------------------------------------- LOOP: cpu time 11.8013: real time 25.0214 eigenvalue-minimisations : 784 total energy-change (2. order) :-0.1085324E-02 (-0.9608737E-02) number of electron 519.9999950 magnetization augmentation part -30.0828505 magnetization Broyden mixing: rms(total) = 0.64350E-01 rms(broyden)= 0.64336E-01 rms(prec ) = 0.99158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0739 2.0396 2.0396 1.3337 0.9356 0.5081 0.3544 0.3062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38656.24365400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1175.16307671 PAW double counting = 57888.96585792 -55632.04046191 entropy T*S EENTRO = -0.00009879 eigenvalues EBANDS = -2145.80699299 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -656.94210357 eV energy without entropy = -656.94200477 energy(sigma->0) = -656.94207064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 2.0483: real time 2.0756 SETDIJ: cpu time 0.2123: real time 0.2123 EDDAV: cpu time 18.1529: real time 25.6445 DOS: cpu time 0.0125: real time 0.0816 CHARGE: cpu time 0.1671: real time 3.2473 MIXING: cpu time 0.0450: real time 0.1898 -------------------------------------------- LOOP: cpu time 20.6593: real time 31.4724 eigenvalue-minimisations : 784 total energy-change (2. order) : 0.4765285E-02 (-0.5947282E-02) number of electron 519.9999950 magnetization augmentation part -30.0862260 magnetization Broyden mixing: rms(total) = 0.39825E-01 rms(broyden)= 0.39815E-01 rms(prec ) = 0.59246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0546 2.1958 2.1958 1.2942 0.9865 0.6896 0.4665 0.3262 0.2825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38661.46175467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1175.05217132 PAW double counting = 57762.43187375 -55505.42230504 entropy T*S EENTRO = -0.00724653 eigenvalues EBANDS = -2140.77205738 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -656.93733828 eV energy without entropy = -656.93009175 energy(sigma->0) = -656.93492277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 3.7955: real time 11.0366 SETDIJ: cpu time 0.1251: real time 0.2170 EDDAV: cpu time 13.8600: real time 25.0905 DOS: cpu time 0.0087: real time 0.0089 CHARGE: cpu time 0.1465: real time 3.2825 MIXING: cpu time 0.0720: real time 0.0723 -------------------------------------------- LOOP: cpu time 18.0153: real time 39.7205 eigenvalue-minimisations : 760 total energy-change (2. order) : 0.1736589E-02 (-0.1621566E-02) number of electron 519.9999950 magnetization augmentation part -30.0877417 magnetization Broyden mixing: rms(total) = 0.26631E-01 rms(broyden)= 0.26627E-01 rms(prec ) = 0.37076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 2.4213 2.4213 1.3085 1.3085 0.8925 0.4858 0.4526 0.3094 0.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25603.06422080 -Hartree energ DENC = -38665.49754177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1174.94659860 PAW double counting = 57667.83665923 -55410.78353692 entropy T*S EENTRO = -0.01633142 eigenvalues EBANDS = -2136.87457513 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -656.93560169 eV energy without entropy = -656.91927027 energy(sigma->0) = -656.93015789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 1.2223: real time 1.2699 SETDIJ: cpu time 0.0952: real time 0.0965