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 11:22:52 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.308- 44 1.68 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.348 0.658 0.521- 76 1.58 78 1.62 43 1.64 74 1.68 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.849 0.537 0.949- 55 1.68 17 2.34 7 2.36 37 2.36 17 0.098 0.540 0.823- 48 1.67 16 2.34 36 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.599 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.39 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.59 75 1.61 56 1.63 74 1.68 43 0.363 0.593 0.519- 11 1.64 26 1.66 44 0.112 0.589 0.213- 59 1.01 6 1.68 45 0.333 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.110 0.596 0.742- 63 0.96 17 1.67 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.842 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.591 0.594 0.743- 42 1.63 37 1.65 57 0.833 0.176 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.018 0.622 0.739- 48 0.96 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.519- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.432 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.726 0.640- 74 1.07 74 0.472 0.684 0.633- 73 1.07 42 1.68 11 1.68 75 0.808 0.672 0.721- 42 1.61 76 0.391 0.680 0.387- 11 1.58 77 0.562 0.681 0.875- 42 1.59 78 0.142 0.671 0.538- 11 1.62 79 0.421 0.793 0.668- 80 1.64 80 0.579 0.796 0.566- 79 1.64 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) 0.847811030 0.306655370 0.063421480 0.848075810 0.385019130 0.444725970 0.097641550 0.306687950 0.193225830 0.098004590 0.382910430 0.318079430 0.853692120 0.540675360 0.434753440 0.103295520 0.537103250 0.308499600 0.849148710 0.457897430 0.065155560 0.844146030 0.228832780 0.441997960 0.099050630 0.458105400 0.193080040 0.094215300 0.228196670 0.314243940 0.348250180 0.657774420 0.520514730 0.847637460 0.307314680 0.564203610 0.849064690 0.383025400 0.938976720 0.097720820 0.307379990 0.693135290 0.098900670 0.385279840 0.811958530 0.849414230 0.536622370 0.949223910 0.097764770 0.540212030 0.823152660 0.849708420 0.463847290 0.562910080 0.844120100 0.228085750 0.942801830 0.098688610 0.463900420 0.692992810 0.094110380 0.228859290 0.815006780 0.347569710 0.306612380 0.063447130 0.348409010 0.384767500 0.444380810 0.597671760 0.306546100 0.192993930 0.598475120 0.382764250 0.317703490 0.355355130 0.538978110 0.433201390 0.605375600 0.536888050 0.307119990 0.348681560 0.457815220 0.065567090 0.344334800 0.228735970 0.441957100 0.599458970 0.457899630 0.192540260 0.594266930 0.228043820 0.313976880 0.347785440 0.307183190 0.564253310 0.348430160 0.382997450 0.939174500 0.597756240 0.307378190 0.693260560 0.598760530 0.385171960 0.812585040 0.347476220 0.536497310 0.950052870 0.596987600 0.539053820 0.824373790 0.349207830 0.463197640 0.563745490 0.343962490 0.228047250 0.942867680 0.599602980 0.463563760 0.692598800 0.594059230 0.228853020 0.815129930 0.604016530 0.658469860 0.740717460 0.363159600 0.593246770 0.518522270 0.111535220 0.589488800 0.212925550 0.333287360 0.177619500 0.541590290 0.083140130 0.176554840 0.216066270 0.360660080 0.588559400 0.045924170 0.110418690 0.596450450 0.742489940 0.333100370 0.176427660 0.041094210 0.083330070 0.177861280 0.715018710 0.842399730 0.595773670 0.516975070 0.613761730 0.588674690 0.210176590 0.833290660 0.177781600 0.541814990 0.583339710 0.176366710 0.215887710 0.862148460 0.589053430 0.044249650 0.591129440 0.594161500 0.742569050 0.833361790 0.176481820 0.041086580 0.583246240 0.177892170 0.715059050 0.011773540 0.593083410 0.152593420 0.932576840 0.174525760 0.602035290 0.182154060 0.173082080 0.155877760 0.261124510 0.593135960 0.106138250 0.018156590 0.621810390 0.738687010 0.932235620 0.173147070 0.101466450 0.182658490 0.174530970 0.654888400 0.939749970 0.620838260 0.518864090 0.512451440 0.592803350 0.151142800 0.432467240 0.174355630 0.601865260 0.682244150 0.172966410 0.155563570 0.762040040 0.593056760 0.104684220 0.432148320 0.172993680 0.101279800 0.682584690 0.174618720 0.654901950 0.458145180 0.726217060 0.640363930 0.471513920 0.684186680 0.633173930 0.807813520 0.672128550 0.721142650 0.391001670 0.680022640 0.387202180 0.561830520 0.681019270 0.874823660 0.142461350 0.670559280 0.537940330 0.420655210 0.793270950 0.668398200 0.578841070 0.795837420 0.566060380 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) 0.84781103 0.30665537 0.06342148 0.84807581 0.38501913 0.44472597 0.09764155 0.30668795 0.19322583 0.09800459 0.38291043 0.31807943 0.85369212 0.54067536 0.43475344 0.10329552 0.53710325 0.30849960 0.84914871 0.45789743 0.06515556 0.84414603 0.22883278 0.44199796 0.09905063 0.45810540 0.19308004 0.09421530 0.22819667 0.31424394 0.34825018 0.65777442 0.52051473 0.84763746 0.30731468 0.56420361 0.84906469 0.38302540 0.93897672 0.09772082 0.30737999 0.69313529 0.09890067 0.38527984 0.81195853 0.84941423 0.53662237 0.94922391 0.09776477 0.54021203 0.82315266 0.84970842 0.46384729 0.56291008 0.84412010 0.22808575 0.94280183 0.09868861 0.46390042 0.69299281 0.09411038 0.22885929 0.81500678 0.34756971 0.30661238 0.06344713 0.34840901 0.38476750 0.44438081 0.59767176 0.30654610 0.19299393 0.59847512 0.38276425 0.31770349 0.35535513 0.53897811 0.43320139 0.60537560 0.53688805 0.30711999 0.34868156 0.45781522 0.06556709 0.34433480 0.22873597 0.44195710 0.59945897 0.45789963 0.19254026 0.59426693 0.22804382 0.31397688 0.34778544 0.30718319 0.56425331 0.34843016 0.38299745 0.93917450 0.59775624 0.30737819 0.69326056 0.59876053 0.38517196 0.81258504 0.34747622 0.53649731 0.95005287 0.59698760 0.53905382 0.82437379 0.34920783 0.46319764 0.56374549 0.34396249 0.22804725 0.94286768 0.59960298 0.46356376 0.69259880 0.59405923 0.22885302 0.81512993 0.60401653 0.65846986 0.74071746 0.36315960 0.59324677 0.51852227 0.11153522 0.58948880 0.21292555 0.33328736 0.17761950 0.54159029 0.08314013 0.17655484 0.21606627 0.36066008 0.58855940 0.04592417 0.11041869 0.59645045 0.74248994 0.33310037 0.17642766 0.04109421 0.08333007 0.17786128 0.71501871 0.84239973 0.59577367 0.51697507 0.61376173 0.58867469 0.21017659 0.83329066 0.17778160 0.54181499 0.58333971 0.17636671 0.21588771 0.86214846 0.58905343 0.04424965 0.59112944 0.59416150 0.74256905 0.83336179 0.17648182 0.04108658 0.58324624 0.17789217 0.71505905 0.01177354 0.59308341 0.15259342 0.93257684 0.17452576 0.60203529 0.18215406 0.17308208 0.15587776 0.26112451 0.59313596 0.10613825 0.01815659 0.62181039 0.73868701 0.93223562 0.17314707 0.10146645 0.18265849 0.17453097 0.65488840 0.93974997 0.62083826 0.51886409 0.51245144 0.59280335 0.15114280 0.43246724 0.17435563 0.60186526 0.68224415 0.17296641 0.15556357 0.76204004 0.59305676 0.10468422 0.43214832 0.17299368 0.10127980 0.68258469 0.17461872 0.65490195 0.45814518 0.72621706 0.64036393 0.47151392 0.68418668 0.63317393 0.80781352 0.67212855 0.72114265 0.39100167 0.68002264 0.38720218 0.56183052 0.68101927 0.87482366 0.14246135 0.67055928 0.53794033 0.42065521 0.79327095 0.66839820 0.57884107 0.79583742 0.56606038 position of ions in cartesian coordinates (Angst): 6.49686070 7.76641523 0.68731507 6.49888974 9.75107149 4.81961097 0.74823696 7.76724036 2.09403856 0.75101897 9.69766613 3.44710948 6.54192808 13.69325230 4.71153607 0.79156390 13.60278433 3.34329038 6.50711148 11.59680189 0.70610774 6.46877544 5.79546475 4.79004681 0.75903488 11.60206898 2.09245859 0.72198127 5.77935450 3.40554328 2.66867595 16.65892652 5.64095346 6.49553062 7.78311305 6.11442121 6.50646763 9.70057789 10.17593485 0.74884442 7.78476710 7.51168735 0.75788572 9.75767428 8.79940570 6.50914619 13.59060547 10.28698631 0.74918121 13.68151791 8.92071940 6.51140059 11.74748924 6.10040289 6.46857674 5.77654532 10.21738856 0.75626069 11.74883482 7.51014326 0.72117725 5.79613615 8.83244038 2.66346144 7.76532646 0.68759304 2.66989308 9.74469866 4.81587038 4.58001846 7.76364784 2.09152540 4.58617469 9.69396395 3.44303532 2.72312190 13.65026741 4.69471610 4.63905376 13.59733413 3.32833918 2.67198166 11.59471982 0.71056760 2.63867201 5.79301292 4.78960400 4.59371403 11.59685761 2.08660886 4.55392691 5.77548339 3.40264908 2.66511461 7.77978291 6.11495983 2.67005516 9.69987002 10.17807824 4.58066584 7.78472152 7.51304494 4.58836182 9.75494209 8.80619535 2.66274502 13.58743817 10.29596997 4.57477568 13.65218486 8.93395310 2.67601452 11.73103607 6.10945645 2.63581896 5.77557026 10.21810219 4.59481760 11.74030850 7.50587327 4.55233529 5.79597736 8.83377499 4.62863907 16.67653937 8.02734770 2.78292833 15.02468635 5.61936066 0.85470554 14.92951125 2.30752955 2.55401437 4.49842698 5.86935479 0.63711113 4.47146319 2.34156635 2.76377426 14.90597308 0.49769217 0.84614946 15.10582339 8.04655653 2.55258145 4.46824220 0.44534864 0.63856666 4.50455035 7.74884367 6.45539337 15.08868312 5.60259325 4.70331751 14.90889293 2.27773835 6.38558966 4.50253236 5.87178992 4.47019053 4.46669857 2.33963124 6.60672986 14.91848498 0.47954496 4.52988401 15.04785298 8.04741386 6.38613473 4.46961387 0.44526595 4.46947426 4.50533268 7.74928084 0.09022181 15.02054906 1.65369457 7.14642958 4.42007430 6.52441297 1.39586478 4.38351137 1.68928781 2.00102323 15.02187995 1.15024781 0.13913576 15.74809430 8.00534319 7.14381478 4.38515732 1.09961830 1.39973027 4.42020625 7.09719586 7.20139800 15.72347394 5.62306505 3.92696663 15.01345620 1.63797382 3.31403971 4.41576556 6.52257031 5.22810515 4.38058189 1.68588285 5.83958903 15.01987412 1.13449011 3.31159579 4.38127254 1.09759553 5.23071474 4.42242863 7.09734271 3.51081233 18.39231850 6.93979040 3.61325832 17.32784870 6.86187050 6.19035579 17.02246208 7.81521040 2.99628490 17.22238939 4.19621070 4.30536346 17.24763024 9.48069146 1.09169557 16.98271844 5.82979922 3.22352294 20.09053873 7.24360508 4.43571700 20.15553767 6.13454351 -------------------------------------------------------------------------------------------------------- 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 810241. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9226. 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 : 1704 total energy-change (2. order) : 0.2088033E+04 (-0.1160614E+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 = 21706.12622037 -Hartree energ DENC = -35890.22890649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64942684 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00227704 eigenvalues EBANDS = -537.60312988 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.03324076 eV energy without entropy = 2088.03096372 energy(sigma->0) = 2088.03248175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229250E+04 (-0.2141693E+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 = 21706.12622037 -Hartree energ DENC = -35890.22890649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64942684 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00658446 eigenvalues EBANDS = -2766.85739134 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.21671327 eV energy without entropy = -141.22329773 energy(sigma->0) = -141.21890809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3206129E+03 (-0.3167149E+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 = 21706.12622037 -Hartree energ DENC = -35890.22890649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64942684 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00193870 eigenvalues EBANDS = -3087.46179642 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.82964151 eV energy without entropy = -461.82770281 energy(sigma->0) = -461.82899528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1376676E+02 (-0.1360048E+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 = 21706.12622037 -Hartree energ DENC = -35890.22890649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64942684 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02745616 eigenvalues EBANDS = -3101.20304379 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.59640635 eV energy without entropy = -475.56895019 energy(sigma->0) = -475.58725429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2108 total energy-change (2. order) :-0.4602826E+00 (-0.4599827E+00) number of electron 325.9999811 magnetization augmentation part 12.3518071 magnetization Broyden mixing: rms(total) = 0.43386E+01 rms(broyden)= 0.43355E+01 rms(prec ) = 0.45442E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -35890.22890649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64942684 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02818854 eigenvalues EBANDS = -3101.66259397 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.05668890 eV energy without entropy = -476.02850036 energy(sigma->0) = -476.04729272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1904735E+02 (-0.1958786E+02) number of electron 325.9999840 magnetization augmentation part 7.8770817 magnetization Broyden mixing: rms(total) = 0.41158E+01 rms(broyden)= 0.41139E+01 rms(prec ) = 0.45166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5385 0.5385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36274.82359424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.99761696 PAW double counting = 19959.49301765 -19291.11982776 entropy T*S EENTRO = 0.01987916 eigenvalues EBANDS = -2718.58452224 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.00933589 eV energy without entropy = -457.02921505 energy(sigma->0) = -457.01596228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1772 total energy-change (2. order) : 0.4821353E+01 (-0.4243877E+01) number of electron 325.9999848 magnetization augmentation part 9.6025832 magnetization Broyden mixing: rms(total) = 0.21990E+01 rms(broyden)= 0.21964E+01 rms(prec ) = 0.23391E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7612 1.1599 0.3624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36318.04838356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38179167 PAW double counting = 23573.83224928 -22903.41834189 entropy T*S EENTRO = -0.02340949 eigenvalues EBANDS = -2670.91998310 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.18798252 eV energy without entropy = -452.16457304 energy(sigma->0) = -452.18017936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6776501E+01 (-0.9889938E+00) number of electron 325.9999839 magnetization augmentation part 9.2884841 magnetization Broyden mixing: rms(total) = 0.10570E+01 rms(broyden)= 0.10531E+01 rms(prec ) = 0.11003E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9538 1.5519 0.9352 0.3742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36361.45675645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.21611489 PAW double counting = 29065.63905468 -28396.17201584 entropy T*S EENTRO = -0.06591007 eigenvalues EBANDS = -2624.58006380 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41148202 eV energy without entropy = -445.34557195 energy(sigma->0) = -445.38951200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.3519805E+00 (-0.6113965E+00) number of electron 325.9999820 magnetization augmentation part 8.9724954 magnetization Broyden mixing: rms(total) = 0.90402E+00 rms(broyden)= 0.89848E+00 rms(prec ) = 0.93523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8954 1.6180 0.3937 0.9292 0.6408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36388.52694628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.12514567 PAW double counting = 33010.08049470 -32341.02704216 entropy T*S EENTRO = 0.00368718 eigenvalues EBANDS = -2600.72293519 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.05950151 eV energy without entropy = -445.06318869 energy(sigma->0) = -445.06073057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.6895739E+00 (-0.8737984E-01) number of electron 325.9999831 magnetization augmentation part 9.0723308 magnetization Broyden mixing: rms(total) = 0.43536E+00 rms(broyden)= 0.43443E+00 rms(prec ) = 0.44899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1013 2.1136 1.4070 1.0466 0.3882 0.5508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36400.06033830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.01864921 PAW double counting = 33779.88241536 -33110.65921811 entropy T*S EENTRO = -0.02636516 eigenvalues EBANDS = -2589.53316521 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36992764 eV energy without entropy = -444.34356247 energy(sigma->0) = -444.36113925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.7114498E+00 (-0.5523361E+00) number of electron 325.9999848 magnetization augmentation part 9.7122348 magnetization Broyden mixing: rms(total) = 0.12573E+01 rms(broyden)= 0.12479E+01 rms(prec ) = 0.13888E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9285 2.2061 1.0109 1.0109 0.5253 0.4695 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36419.71103878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56510733 PAW double counting = 34871.26295605 -34201.71767916 entropy T*S EENTRO = 0.00775638 eigenvalues EBANDS = -2572.49657380 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08137742 eV energy without entropy = -445.08913380 energy(sigma->0) = -445.08396288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.8519114E+00 (-0.2952966E+00) number of electron 325.9999829 magnetization augmentation part 9.0564267 magnetization Broyden mixing: rms(total) = 0.28349E+00 rms(broyden)= 0.25442E+00 rms(prec ) = 0.27275E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9777 2.3339 1.5365 0.8709 0.8709 0.5767 0.4018 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36415.69626996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98362554 PAW double counting = 35089.16196334 -34419.79617487 entropy T*S EENTRO = -0.02370033 eigenvalues EBANDS = -2575.86700435 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22946605 eV energy without entropy = -444.20576572 energy(sigma->0) = -444.22156594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1321487E+00 (-0.2953254E-01) number of electron 325.9999831 magnetization augmentation part 9.1429996 magnetization Broyden mixing: rms(total) = 0.41485E-01 rms(broyden)= 0.41338E-01 rms(prec ) = 0.47628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0268 2.1452 2.1452 0.9365 0.9365 0.8278 0.5674 0.4020 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36418.40486057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09370986 PAW double counting = 35089.37624195 -34419.88486701 entropy T*S EENTRO = -0.01808292 eigenvalues EBANDS = -2573.53185060 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36161472 eV energy without entropy = -444.34353180 energy(sigma->0) = -444.35558708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2485972E-03 (-0.1323190E-02) number of electron 325.9999831 magnetization augmentation part 9.1442964 magnetization Broyden mixing: rms(total) = 0.24007E-01 rms(broyden)= 0.23877E-01 rms(prec ) = 0.27448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0740 2.4252 2.2612 0.9766 0.9766 0.9012 0.9012 0.5656 0.4030 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36418.28227346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09800739 PAW double counting = 34991.15661514 -34321.61451631 entropy T*S EENTRO = -0.01846814 eigenvalues EBANDS = -2573.70932252 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36186332 eV energy without entropy = -444.34339518 energy(sigma->0) = -444.35570727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.5631222E-02 (-0.1195003E-02) number of electron 325.9999832 magnetization augmentation part 9.1659975 magnetization Broyden mixing: rms(total) = 0.48185E-01 rms(broyden)= 0.48045E-01 rms(prec ) = 0.53673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0886 2.5329 2.5329 1.2966 0.8209 0.8209 0.8656 0.7941 0.5637 0.4031 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36419.48389009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17667397 PAW double counting = 34934.90607316 -34265.32331539 entropy T*S EENTRO = -0.02152214 eigenvalues EBANDS = -2572.62960863 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36749454 eV energy without entropy = -444.34597240 energy(sigma->0) = -444.36032049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4037991E-03 (-0.1482146E-03) number of electron 325.9999831 magnetization augmentation part 9.1467568 magnetization Broyden mixing: rms(total) = 0.98263E-02 rms(broyden)= 0.90609E-02 rms(prec ) = 0.11726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1153 2.8195 2.5220 1.4617 0.9174 0.9174 0.9164 0.4030 0.7492 0.7492 0.5573 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36419.95447565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21130446 PAW double counting = 34897.47715317 -34227.89721150 entropy T*S EENTRO = -0.01879498 eigenvalues EBANDS = -2572.19396840 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36789834 eV energy without entropy = -444.34910335 energy(sigma->0) = -444.36163334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.2560040E-02 (-0.8492485E-04) number of electron 325.9999831 magnetization augmentation part 9.1406294 magnetization Broyden mixing: rms(total) = 0.11605E-01 rms(broyden)= 0.11450E-01 rms(prec ) = 0.13205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1379 2.8800 2.5863 1.5245 1.0730 1.0730 0.9768 0.8008 0.8008 0.4031 0.5633 0.7175 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36420.40720895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23996278 PAW double counting = 34889.27362075 -34219.69424183 entropy T*S EENTRO = -0.01900779 eigenvalues EBANDS = -2571.77167791 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37045838 eV energy without entropy = -444.35145058 energy(sigma->0) = -444.36412245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1711519E-02 (-0.4498539E-04) number of electron 325.9999831 magnetization augmentation part 9.1401334 magnetization Broyden mixing: rms(total) = 0.13095E-01 rms(broyden)= 0.13079E-01 rms(prec ) = 0.14539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2215 3.2443 2.3809 2.2344 1.1760 1.1760 1.0286 1.0286 0.8446 0.8446 0.7005 0.5622 0.4031 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36420.65830597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24524896 PAW double counting = 34884.55434035 -34214.97665249 entropy T*S EENTRO = -0.01916328 eigenvalues EBANDS = -2571.52573203 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37216990 eV energy without entropy = -444.35300662 energy(sigma->0) = -444.36578214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2733678E-02 (-0.4756068E-04) number of electron 325.9999831 magnetization augmentation part 9.1444698 magnetization Broyden mixing: rms(total) = 0.30755E-02 rms(broyden)= 0.29690E-02 rms(prec ) = 0.37064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 3.3582 2.4486 2.4486 1.1779 1.1779 0.2553 0.4031 1.0632 0.9739 0.9739 0.8489 0.8489 0.5620 0.7136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36421.29766344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26027864 PAW double counting = 34888.37371805 -34218.80078872 entropy T*S EENTRO = -0.01879132 eigenvalues EBANDS = -2570.89975136 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37490358 eV energy without entropy = -444.35611226 energy(sigma->0) = -444.36863980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1001072E-02 (-0.1598227E-04) number of electron 325.9999831 magnetization augmentation part 9.1459447 magnetization Broyden mixing: rms(total) = 0.24551E-02 rms(broyden)= 0.24438E-02 rms(prec ) = 0.28866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2127 3.3267 2.4737 2.4737 1.1610 1.1610 1.1265 1.1265 0.8888 0.8888 0.2553 0.4031 0.8244 0.8244 0.5621 0.6942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36421.40866108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25870434 PAW double counting = 34890.04696674 -34220.47401103 entropy T*S EENTRO = -0.01877816 eigenvalues EBANDS = -2570.78822003 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37590465 eV energy without entropy = -444.35712649 energy(sigma->0) = -444.36964526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.3463920E-03 (-0.3866260E-05) number of electron 325.9999831 magnetization augmentation part 9.1468547 magnetization Broyden mixing: rms(total) = 0.23862E-02 rms(broyden)= 0.23706E-02 rms(prec ) = 0.29274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 4.2855 2.5909 2.5909 1.5848 1.5848 1.0830 1.0830 0.9788 0.9788 1.0385 0.2553 0.4031 0.8262 0.8262 0.7044 0.5621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36421.50252964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25996056 PAW double counting = 34894.47556283 -34224.90295967 entropy T*S EENTRO = -0.01873233 eigenvalues EBANDS = -2570.69564737 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37625104 eV energy without entropy = -444.35751871 energy(sigma->0) = -444.37000693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.8842767E-03 (-0.1332363E-04) number of electron 325.9999831 magnetization augmentation part 9.1467307 magnetization Broyden mixing: rms(total) = 0.25306E-02 rms(broyden)= 0.25297E-02 rms(prec ) = 0.28279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 5.1616 2.7298 2.4719 1.8138 1.4054 1.4054 1.0363 1.0363 0.2553 0.9203 0.9203 0.4031 0.9135 0.8120 0.8120 0.7013 0.5621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36421.74517461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26234405 PAW double counting = 34898.97632452 -34229.40412716 entropy T*S EENTRO = -0.01874353 eigenvalues EBANDS = -2570.45585316 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37713532 eV energy without entropy = -444.35839178 energy(sigma->0) = -444.37088747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1668364E-03 (-0.3135496E-05) number of electron 325.9999831 magnetization augmentation part 9.1472320 magnetization Broyden mixing: rms(total) = 0.36305E-02 rms(broyden)= 0.36284E-02 rms(prec ) = 0.40167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4284 6.1428 2.9420 2.2637 2.1350 1.3120 1.3120 1.1791 1.1791 0.2553 0.9659 0.9659 0.4031 1.0134 0.8289 0.8289 0.5621 0.7404 0.6820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36421.76038550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25869272 PAW double counting = 34896.82283363 -34227.24972699 entropy T*S EENTRO = -0.01873126 eigenvalues EBANDS = -2570.43807933 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37730215 eV energy without entropy = -444.35857090 energy(sigma->0) = -444.37105840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.7649978E-04 (-0.2176704E-05) number of electron 325.9999831 magnetization augmentation part 9.1469869 magnetization Broyden mixing: rms(total) = 0.23016E-02 rms(broyden)= 0.22981E-02 rms(prec ) = 0.25256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 6.3191 3.0302 2.2951 2.1320 1.4410 1.4410 1.1070 1.1070 0.2553 0.4031 1.1335 0.5621 0.9412 0.9412 0.6997 0.8639 0.8639 0.8239 0.8239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36421.73892608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25671835 PAW double counting = 34895.18973985 -34225.61587217 entropy T*S EENTRO = -0.01875185 eigenvalues EBANDS = -2570.45838133 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37737865 eV energy without entropy = -444.35862680 energy(sigma->0) = -444.37112804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.5510604E-04 (-0.5904061E-06) number of electron 325.9999831 magnetization augmentation part 9.1463805 magnetization Broyden mixing: rms(total) = 0.93488E-03 rms(broyden)= 0.92271E-03 rms(prec ) = 0.10183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 6.7839 3.1140 2.3757 2.3757 1.6515 1.6515 1.1346 1.1346 0.2553 0.4031 1.1064 1.1064 0.9592 0.9592 0.5621 0.9049 0.9049 0.8064 0.8064 0.6982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36421.75679139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25765410 PAW double counting = 34895.87749459 -34226.30384310 entropy T*S EENTRO = -0.01877800 eigenvalues EBANDS = -2570.44126453 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37743376 eV energy without entropy = -444.35865576 energy(sigma->0) = -444.37117442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.5237140E-04 (-0.7961403E-06) number of electron 325.9999831 magnetization augmentation part 9.1459315 magnetization Broyden mixing: rms(total) = 0.28863E-03 rms(broyden)= 0.26009E-03 rms(prec ) = 0.29196E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 6.9385 3.1730 2.3624 2.3624 1.6346 1.6346 1.0897 1.0897 0.2553 1.1505 1.1505 0.4031 0.9556 0.9556 1.0765 0.5621 0.8172 0.8172 0.6971 0.8867 0.8867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36421.76253874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25796411 PAW double counting = 34895.91232019 -34226.33843288 entropy T*S EENTRO = -0.01879943 eigenvalues EBANDS = -2570.43609394 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37748613 eV energy without entropy = -444.35868669 energy(sigma->0) = -444.37121965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1545925E-04 (-0.1629124E-06) number of electron 325.9999831 magnetization augmentation part 9.1459006 magnetization Broyden mixing: rms(total) = 0.28771E-03 rms(broyden)= 0.28641E-03 rms(prec ) = 0.31352E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 7.1127 3.1152 2.7491 2.1969 1.9713 1.5566 1.5566 1.1324 1.1324 0.2553 0.4031 1.0604 1.0604 0.9680 0.9680 1.0327 0.5621 0.8425 0.8425 0.6991 0.7668 0.7668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36421.76707461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25806852 PAW double counting = 34895.91874941 -34226.34501045 entropy T*S EENTRO = -0.01880000 eigenvalues EBANDS = -2570.43152902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37750159 eV energy without entropy = -444.35870159 energy(sigma->0) = -444.37123492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1346725E-04 (-0.1279632E-06) number of electron 325.9999831 magnetization augmentation part 9.1459095 magnetization Broyden mixing: rms(total) = 0.18520E-03 rms(broyden)= 0.18503E-03 rms(prec ) = 0.19904E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 7.2155 3.1243 2.9299 2.3457 1.8053 1.5749 1.5749 1.1030 1.1030 1.0454 1.0454 0.2553 1.1092 0.4031 0.9574 0.9574 0.8624 0.8624 0.5621 0.8174 0.8174 0.6973 0.8078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36421.77400572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25823466 PAW double counting = 34895.74307884 -34226.16939621 entropy T*S EENTRO = -0.01879651 eigenvalues EBANDS = -2570.42472468 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37751506 eV energy without entropy = -444.35871855 energy(sigma->0) = -444.37124955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4917609E-05 (-0.4086021E-07) number of electron 325.9999831 magnetization augmentation part 9.1459095 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21706.12622037 -Hartree energ DENC = -36421.77444515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25819591 PAW double counting = 34895.89435962 -34226.32061510 entropy T*S EENTRO = -0.01879687 eigenvalues EBANDS = -2570.42431296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37751997 eV energy without entropy = -444.35872311 energy(sigma->0) = -444.37125435 -------------------------------------------------------------------------------------------------------- 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 -89.6002 2 -89.6499 3 -89.6015 4 -89.6147 5 -89.7350 6 -89.7583 7 -89.4745 8 -89.9455 9 -89.4830 10 -89.9373 11 -90.5384 12 -89.5764 13 -89.6161 14 -89.5778 15 -89.6539 16 -89.7301 17 -89.7458 18 -89.5877 19 -89.9358 20 -89.5941 21 -89.9449 22 -89.5991 23 -89.6558 24 -89.6003 25 -89.6124 26 -89.8739 27 -89.7136 28 -89.4569 29 -89.9468 30 -89.4591 31 -89.9386 32 -89.5785 33 -89.6154 34 -89.5798 35 -89.6603 36 -89.6967 37 -89.8639 38 -89.6162 39 -89.9357 40 -89.6167 41 -89.9450 42 -90.4905 43 -76.4968 44 -76.6124 45 -76.7386 46 -76.7444 47 -76.5330 48 -76.2588 49 -76.7436 50 -76.7401 51 -76.3130 52 -76.5624 53 -76.7373 54 -76.7416 55 -76.5631 56 -76.4980 57 -76.7432 58 -76.7372 59 -39.8241 60 -40.0418 61 -40.0766 62 -39.7494 63 -40.4367 64 -40.0726 65 -40.0469 66 -40.1854 67 -39.7351 68 -40.0470 69 -40.0720 70 -39.7142 71 -40.0754 72 -40.0425 73 -38.3705 74 -68.4434 75 -80.8687 76 -80.7000 77 -80.6001 78 -80.9000 79 -79.8881 80 -79.6244 E-fermi : -0.5779 XC(G=0): -5.5635 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2508 2.00000 2 -25.1910 2.00000 3 -24.7034 2.00000 4 -24.6187 2.00000 5 -23.9769 2.00000 6 -21.4801 2.00000 7 -21.4370 2.00000 8 -21.3739 2.00000 9 -20.9484 2.00000 10 -20.9481 2.00000 11 -20.9432 2.00000 12 -20.9427 2.00000 13 -20.8984 2.00000 14 -20.8130 2.00000 15 -20.7658 2.00000 16 -20.6564 2.00000 17 -20.5793 2.00000 18 -20.5498 2.00000 19 -20.5073 2.00000 20 -20.4910 2.00000 21 -20.4460 2.00000 22 -20.2293 2.00000 23 -16.4292 2.00000 24 -12.1268 2.00000 25 -11.4539 2.00000 26 -11.1334 2.00000 27 -11.0515 2.00000 28 -10.7317 2.00000 29 -10.7241 2.00000 30 -10.4993 2.00000 31 -10.4178 2.00000 32 -10.2151 2.00000 33 -10.2103 2.00000 34 -10.0948 2.00000 35 -10.0815 2.00000 36 -9.9927 2.00000 37 -9.9873 2.00000 38 -9.8550 2.00000 39 -9.8183 2.00000 40 -9.8066 2.00000 41 -9.5231 2.00000 42 -9.4750 2.00000 43 -9.4135 2.00000 44 -9.3927 2.00000 45 -9.2573 2.00000 46 -9.1515 2.00000 47 -9.0829 2.00000 48 -8.9233 2.00000 49 -8.8501 2.00000 50 -8.6892 2.00000 51 -8.6341 2.00000 52 -8.5062 2.00000 53 -8.4517 2.00000 54 -8.2608 2.00000 55 -8.1567 2.00000 56 -8.0252 2.00000 57 -7.9269 2.00000 58 -7.7744 2.00000 59 -7.6003 2.00000 60 -7.5707 2.00000 61 -7.4696 2.00000 62 -7.4367 2.00000 63 -7.3899 2.00000 64 -7.3669 2.00000 65 -7.1112 2.00000 66 -7.0448 2.00000 67 -6.9575 2.00000 68 -6.8920 2.00000 69 -6.8831 2.00000 70 -6.7985 2.00000 71 -6.7418 2.00000 72 -6.6782 2.00000 73 -6.6031 2.00000 74 -6.5927 2.00000 75 -6.5296 2.00000 76 -6.4501 2.00000 77 -6.3942 2.00000 78 -6.3442 2.00000 79 -6.1761 2.00000 80 -6.1039 2.00000 81 -6.0405 2.00000 82 -5.9087 2.00000 83 -5.7790 2.00000 84 -5.7596 2.00000 85 -5.6157 2.00000 86 -5.5696 2.00000 87 -5.5298 2.00000 88 -5.5063 2.00000 89 -5.4650 2.00000 90 -5.4434 2.00000 91 -5.3382 2.00000 92 -5.2401 2.00000 93 -5.1935 2.00000 94 -5.1570 2.00000 95 -5.0696 2.00000 96 -4.9413 2.00000 97 -4.9227 2.00000 98 -4.8447 2.00000 99 -4.7696 2.00000 100 -4.7666 2.00000 101 -4.7566 2.00000 102 -4.7430 2.00000 103 -4.5876 2.00000 104 -4.5558 2.00000 105 -4.4992 2.00000 106 -4.4604 2.00000 107 -4.4384 2.00000 108 -4.4215 2.00000 109 -4.4029 2.00000 110 -4.3804 2.00000 111 -4.3409 2.00000 112 -4.3029 2.00000 113 -4.2757 2.00000 114 -4.2082 2.00000 115 -4.1863 2.00000 116 -4.1768 2.00000 117 -4.1621 2.00000 118 -4.0567 2.00000 119 -4.0405 2.00000 120 -3.9733 2.00000 121 -3.9333 2.00000 122 -3.8968 2.00000 123 -3.8602 2.00000 124 -3.8497 2.00000 125 -3.7682 2.00000 126 -3.5428 2.00000 127 -3.4976 2.00000 128 -3.4846 2.00000 129 -3.4757 2.00000 130 -3.3819 2.00000 131 -3.3206 2.00000 132 -3.2868 2.00000 133 -3.2438 2.00000 134 -3.2256 2.00000 135 -3.2055 2.00000 136 -2.9620 2.00000 137 -2.9211 2.00000 138 -2.5242 2.00000 139 -2.4322 2.00000 140 -2.4041 2.00000 141 -2.3217 2.00000 142 -2.2563 2.00000 143 -2.2287 2.00000 144 -2.1688 2.00000 145 -2.1006 2.00000 146 -2.0951 2.00000 147 -2.0768 2.00000 148 -2.0614 2.00000 149 -2.0154 2.00000 150 -2.0055 2.00000 151 -1.9838 2.00000 152 -1.9280 2.00000 153 -1.8688 2.00000 154 -1.8446 2.00000 155 -1.7285 2.00000 156 -1.7118 2.00000 157 -1.5623 2.00000 158 -1.5453 2.00000 159 -1.4243 2.00000 160 -1.2120 2.00007 161 -1.0088 2.00940 162 -0.7534 2.01468 163 -0.5074 0.44274 164 -0.4380 0.08067 165 0.5380 -0.00000 166 0.8649 -0.00000 167 0.8705 -0.00000 168 0.9333 -0.00000 169 0.9359 -0.00000 170 0.9415 -0.00000 171 1.1140 -0.00000 172 1.1415 -0.00000 173 1.1712 -0.00000 174 1.2280 -0.00000 175 1.2785 -0.00000 176 1.4420 -0.00000 177 1.4574 -0.00000 178 1.6050 -0.00000 179 1.7650 -0.00000 180 1.8009 -0.00000 181 1.9275 -0.00000 182 1.9324 -0.00000 183 2.3010 -0.00000 184 2.3062 -0.00000 185 2.3780 -0.00000 186 2.4584 -0.00000 187 2.4620 -0.00000 188 2.5002 -0.00000 189 2.6254 -0.00000 190 2.6742 -0.00000 191 2.6864 -0.00000 192 2.7142 -0.00000 193 2.7509 -0.00000 194 2.7592 -0.00000 195 2.7742 -0.00000 196 3.0421 -0.00000 197 3.0510 -0.00000 198 3.1203 -0.00000 199 3.2139 -0.00000 200 3.3931 -0.00000 201 3.4022 -0.00000 202 3.4098 -0.00000 203 3.4341 -0.00000 204 3.4377 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.2486 2.00000 2 -25.1919 2.00000 3 -24.7030 2.00000 4 -24.6181 2.00000 5 -23.9761 2.00000 6 -21.3227 2.00000 7 -21.3208 2.00000 8 -21.2897 2.00000 9 -21.2880 2.00000 10 -21.2119 2.00000 11 -21.1908 2.00000 12 -20.8981 2.00000 13 -20.6336 2.00000 14 -20.6285 2.00000 15 -20.6261 2.00000 16 -20.6181 2.00000 17 -20.5879 2.00000 18 -20.5856 2.00000 19 -20.5366 2.00000 20 -20.4928 2.00000 21 -20.4040 2.00000 22 -20.3677 2.00000 23 -16.4287 2.00000 24 -11.6005 2.00000 25 -11.5919 2.00000 26 -10.9948 2.00000 27 -10.9590 2.00000 28 -10.7764 2.00000 29 -10.7061 2.00000 30 -10.5967 2.00000 31 -10.5830 2.00000 32 -10.5429 2.00000 33 -10.4082 2.00000 34 -10.3491 2.00000 35 -10.2836 2.00000 36 -10.1382 2.00000 37 -10.0756 2.00000 38 -10.0495 2.00000 39 -10.0131 2.00000 40 -9.6030 2.00000 41 -9.5574 2.00000 42 -9.4508 2.00000 43 -9.3842 2.00000 44 -9.3218 2.00000 45 -9.2539 2.00000 46 -9.1585 2.00000 47 -9.1555 2.00000 48 -9.1241 2.00000 49 -9.0748 2.00000 50 -8.5881 2.00000 51 -8.4738 2.00000 52 -8.4220 2.00000 53 -8.2237 2.00000 54 -8.2203 2.00000 55 -8.1367 2.00000 56 -8.0643 2.00000 57 -7.9730 2.00000 58 -7.8301 2.00000 59 -7.6127 2.00000 60 -7.3450 2.00000 61 -7.3247 2.00000 62 -7.2896 2.00000 63 -7.2794 2.00000 64 -7.1866 2.00000 65 -7.1544 2.00000 66 -7.1175 2.00000 67 -6.9996 2.00000 68 -6.9015 2.00000 69 -6.8610 2.00000 70 -6.6372 2.00000 71 -6.5238 2.00000 72 -6.4385 2.00000 73 -6.4211 2.00000 74 -6.3846 2.00000 75 -6.2892 2.00000 76 -6.1666 2.00000 77 -5.9565 2.00000 78 -5.8483 2.00000 79 -5.8053 2.00000 80 -5.7872 2.00000 81 -5.7552 2.00000 82 -5.7327 2.00000 83 -5.6617 2.00000 84 -5.6489 2.00000 85 -5.5981 2.00000 86 -5.4985 2.00000 87 -5.4438 2.00000 88 -5.4195 2.00000 89 -5.2466 2.00000 90 -5.2302 2.00000 91 -5.2180 2.00000 92 -5.1920 2.00000 93 -5.1399 2.00000 94 -5.1268 2.00000 95 -5.1025 2.00000 96 -4.9859 2.00000 97 -4.9708 2.00000 98 -4.9261 2.00000 99 -4.9121 2.00000 100 -4.8549 2.00000 101 -4.7826 2.00000 102 -4.7661 2.00000 103 -4.7411 2.00000 104 -4.6986 2.00000 105 -4.6704 2.00000 106 -4.6484 2.00000 107 -4.5686 2.00000 108 -4.4954 2.00000 109 -4.4445 2.00000 110 -4.3845 2.00000 111 -4.3636 2.00000 112 -4.3191 2.00000 113 -4.2910 2.00000 114 -4.2623 2.00000 115 -4.2109 2.00000 116 -4.1680 2.00000 117 -4.1126 2.00000 118 -4.1034 2.00000 119 -4.0897 2.00000 120 -4.0417 2.00000 121 -3.9888 2.00000 122 -3.9549 2.00000 123 -3.8609 2.00000 124 -3.8217 2.00000 125 -3.7473 2.00000 126 -3.7124 2.00000 127 -3.6656 2.00000 128 -3.6485 2.00000 129 -3.5973 2.00000 130 -3.5704 2.00000 131 -3.4612 2.00000 132 -3.4154 2.00000 133 -3.2408 2.00000 134 -3.2090 2.00000 135 -3.1279 2.00000 136 -3.1041 2.00000 137 -3.0276 2.00000 138 -3.0251 2.00000 139 -2.8717 2.00000 140 -2.8547 2.00000 141 -2.8453 2.00000 142 -2.7980 2.00000 143 -2.6809 2.00000 144 -2.6372 2.00000 145 -2.5226 2.00000 146 -2.4716 2.00000 147 -2.4061 2.00000 148 -2.2553 2.00000 149 -2.1519 2.00000 150 -2.0965 2.00000 151 -2.0936 2.00000 152 -1.9946 2.00000 153 -1.9796 2.00000 154 -1.9444 2.00000 155 -1.9309 2.00000 156 -1.8061 2.00000 157 -1.7985 2.00000 158 -1.7088 2.00000 159 -1.6854 2.00000 160 -1.6267 2.00000 161 -1.6142 2.00000 162 -1.4759 2.00000 163 -1.4651 2.00000 164 -0.5060 0.43305 165 0.6063 -0.00000 166 0.6116 -0.00000 167 1.0794 -0.00000 168 1.0813 -0.00000 169 1.7832 -0.00000 170 1.7914 -0.00000 171 1.8411 -0.00000 172 1.8504 -0.00000 173 1.8664 -0.00000 174 1.8742 -0.00000 175 2.0255 -0.00000 176 2.0286 -0.00000 177 2.2247 -0.00000 178 2.2330 -0.00000 179 2.4209 -0.00000 180 2.4282 -0.00000 181 2.4913 -0.00000 182 2.4958 -0.00000 183 2.5949 -0.00000 184 2.6065 -0.00000 185 2.6189 -0.00000 186 2.6291 -0.00000 187 2.6337 -0.00000 188 2.6454 -0.00000 189 2.8376 -0.00000 190 2.8398 -0.00000 191 2.8719 -0.00000 192 2.8778 -0.00000 193 3.0488 -0.00000 194 3.0659 -0.00000 195 3.5715 -0.00000 196 3.5750 -0.00000 197 3.6449 -0.00000 198 3.6560 -0.00000 199 3.7256 -0.00000 200 3.7275 -0.00000 201 3.7428 -0.00000 202 3.7504 -0.00000 203 3.8576 -0.00000 204 3.8635 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.2502 2.00000 2 -25.1904 2.00000 3 -24.7032 2.00000 4 -24.6185 2.00000 5 -23.9767 2.00000 6 -21.4629 2.00000 7 -21.4549 2.00000 8 -21.3735 2.00000 9 -20.9480 2.00000 10 -20.9477 2.00000 11 -20.9434 2.00000 12 -20.9429 2.00000 13 -20.8976 2.00000 14 -20.8130 2.00000 15 -20.7657 2.00000 16 -20.6614 2.00000 17 -20.5794 2.00000 18 -20.5476 2.00000 19 -20.4854 2.00000 20 -20.4853 2.00000 21 -20.4661 2.00000 22 -20.2314 2.00000 23 -16.4291 2.00000 24 -11.8774 2.00000 25 -11.8472 2.00000 26 -11.2419 2.00000 27 -11.2079 2.00000 28 -10.6304 2.00000 29 -10.5655 2.00000 30 -10.2898 2.00000 31 -10.1859 2.00000 32 -10.1029 2.00000 33 -10.0973 2.00000 34 -10.0372 2.00000 35 -9.9803 2.00000 36 -9.9365 2.00000 37 -9.9186 2.00000 38 -9.8959 2.00000 39 -9.8621 2.00000 40 -9.8287 2.00000 41 -9.8168 2.00000 42 -9.5405 2.00000 43 -9.4928 2.00000 44 -9.4353 2.00000 45 -9.4146 2.00000 46 -9.1473 2.00000 47 -9.1022 2.00000 48 -9.0577 2.00000 49 -9.0195 2.00000 50 -8.6966 2.00000 51 -8.5795 2.00000 52 -8.5483 2.00000 53 -8.5290 2.00000 54 -8.2204 2.00000 55 -8.0971 2.00000 56 -8.0334 2.00000 57 -8.0300 2.00000 58 -7.9548 2.00000 59 -7.7169 2.00000 60 -7.5056 2.00000 61 -7.4979 2.00000 62 -7.3804 2.00000 63 -7.2551 2.00000 64 -7.1123 2.00000 65 -7.0433 2.00000 66 -6.9567 2.00000 67 -6.8830 2.00000 68 -6.7957 2.00000 69 -6.7321 2.00000 70 -6.6573 2.00000 71 -6.6155 2.00000 72 -6.6095 2.00000 73 -6.5974 2.00000 74 -6.5782 2.00000 75 -6.5506 2.00000 76 -6.3987 2.00000 77 -6.3920 2.00000 78 -6.3779 2.00000 79 -6.2194 2.00000 80 -6.1465 2.00000 81 -6.0193 2.00000 82 -5.9224 2.00000 83 -5.8608 2.00000 84 -5.8156 2.00000 85 -5.7911 2.00000 86 -5.5692 2.00000 87 -5.5273 2.00000 88 -5.5063 2.00000 89 -5.4470 2.00000 90 -5.2699 2.00000 91 -5.2164 2.00000 92 -5.2053 2.00000 93 -5.1854 2.00000 94 -5.1815 2.00000 95 -5.1738 2.00000 96 -5.1550 2.00000 97 -5.0910 2.00000 98 -5.0188 2.00000 99 -4.9866 2.00000 100 -4.9068 2.00000 101 -4.8846 2.00000 102 -4.7680 2.00000 103 -4.6683 2.00000 104 -4.5739 2.00000 105 -4.5564 2.00000 106 -4.5452 2.00000 107 -4.5179 2.00000 108 -4.4920 2.00000 109 -4.3924 2.00000 110 -4.3663 2.00000 111 -4.2913 2.00000 112 -4.2828 2.00000 113 -4.2619 2.00000 114 -4.2568 2.00000 115 -4.1788 2.00000 116 -4.1554 2.00000 117 -4.1366 2.00000 118 -4.1045 2.00000 119 -4.0682 2.00000 120 -4.0407 2.00000 121 -4.0282 2.00000 122 -3.9432 2.00000 123 -3.7589 2.00000 124 -3.6987 2.00000 125 -3.4107 2.00000 126 -3.3863 2.00000 127 -3.3600 2.00000 128 -3.3393 2.00000 129 -3.2280 2.00000 130 -3.2131 2.00000 131 -3.1981 2.00000 132 -3.1937 2.00000 133 -3.1770 2.00000 134 -3.1320 2.00000 135 -2.9208 2.00000 136 -2.9104 2.00000 137 -2.7420 2.00000 138 -2.7157 2.00000 139 -2.5984 2.00000 140 -2.5449 2.00000 141 -2.5318 2.00000 142 -2.4734 2.00000 143 -2.4514 2.00000 144 -2.4252 2.00000 145 -2.3962 2.00000 146 -2.2551 2.00000 147 -2.1421 2.00000 148 -2.0484 2.00000 149 -2.0092 2.00000 150 -1.9723 2.00000 151 -1.9503 2.00000 152 -1.8471 2.00000 153 -1.8228 2.00000 154 -1.7453 2.00000 155 -1.7362 2.00000 156 -1.4262 2.00000 157 -1.4202 2.00000 158 -1.3659 2.00000 159 -1.3470 2.00000 160 -1.0186 2.00785 161 -1.0087 2.00942 162 -0.8679 2.05962 163 -0.8085 2.06916 164 -0.5067 0.43807 165 0.5799 -0.00000 166 0.6405 -0.00000 167 1.1896 -0.00000 168 1.1967 -0.00000 169 1.2244 -0.00000 170 1.2270 -0.00000 171 1.2884 -0.00000 172 1.3173 -0.00000 173 1.3218 -0.00000 174 1.3235 -0.00000 175 1.3519 -0.00000 176 1.3588 -0.00000 177 1.4093 -0.00000 178 1.4237 -0.00000 179 1.7334 -0.00000 180 1.7464 -0.00000 181 1.8802 -0.00000 182 1.9383 -0.00000 183 1.9787 -0.00000 184 2.0384 -0.00000 185 2.0745 -0.00000 186 2.1046 -0.00000 187 2.2137 -0.00000 188 2.2196 -0.00000 189 2.3259 -0.00000 190 2.3465 -0.00000 191 2.5944 -0.00000 192 2.6959 -0.00000 193 2.7117 -0.00000 194 2.7178 -0.00000 195 2.7478 -0.00000 196 2.7615 -0.00000 197 2.8320 -0.00000 198 2.8684 -0.00000 199 3.1220 -0.00000 200 3.2052 -0.00000 201 3.3203 -0.00000 202 3.3828 -0.00000 203 3.3882 -0.00000 204 3.3978 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.2488 2.00000 2 -25.1922 2.00000 3 -24.7033 2.00000 4 -24.6183 2.00000 5 -23.9765 2.00000 6 -21.3092 2.00000 7 -21.3074 2.00000 8 -21.3047 2.00000 9 -21.3028 2.00000 10 -21.2121 2.00000 11 -21.1910 2.00000 12 -20.8981 2.00000 13 -20.6377 2.00000 14 -20.6223 2.00000 15 -20.6151 2.00000 16 -20.6127 2.00000 17 -20.6002 2.00000 18 -20.5977 2.00000 19 -20.5299 2.00000 20 -20.4859 2.00000 21 -20.4066 2.00000 22 -20.3706 2.00000 23 -16.4288 2.00000 24 -11.3684 2.00000 25 -11.3627 2.00000 26 -11.3477 2.00000 27 -11.3303 2.00000 28 -10.8354 2.00000 29 -10.8279 2.00000 30 -10.7775 2.00000 31 -10.7588 2.00000 32 -10.3901 2.00000 33 -10.2823 2.00000 34 -10.1990 2.00000 35 -10.1911 2.00000 36 -9.9294 2.00000 37 -9.6928 2.00000 38 -9.6283 2.00000 39 -9.6187 2.00000 40 -9.6075 2.00000 41 -9.6029 2.00000 42 -9.5807 2.00000 43 -9.5741 2.00000 44 -9.3357 2.00000 45 -9.3109 2.00000 46 -9.2049 2.00000 47 -9.1850 2.00000 48 -9.1652 2.00000 49 -9.1365 2.00000 50 -9.0522 2.00000 51 -8.9958 2.00000 52 -8.5870 2.00000 53 -8.1343 2.00000 54 -7.9917 2.00000 55 -7.9867 2.00000 56 -7.9814 2.00000 57 -7.9766 2.00000 58 -7.9392 2.00000 59 -7.7890 2.00000 60 -7.6818 2.00000 61 -7.4238 2.00000 62 -7.1895 2.00000 63 -7.0186 2.00000 64 -7.0033 2.00000 65 -6.9291 2.00000 66 -6.7993 2.00000 67 -6.7766 2.00000 68 -6.7632 2.00000 69 -6.6739 2.00000 70 -6.6078 2.00000 71 -6.5931 2.00000 72 -6.5620 2.00000 73 -6.5072 2.00000 74 -6.3965 2.00000 75 -6.2805 2.00000 76 -6.2512 2.00000 77 -6.2460 2.00000 78 -6.2146 2.00000 79 -5.9231 2.00000 80 -5.8359 2.00000 81 -5.8115 2.00000 82 -5.8021 2.00000 83 -5.7520 2.00000 84 -5.6360 2.00000 85 -5.5465 2.00000 86 -5.4917 2.00000 87 -5.4661 2.00000 88 -5.3208 2.00000 89 -5.2955 2.00000 90 -5.2813 2.00000 91 -5.2516 2.00000 92 -5.1438 2.00000 93 -5.0970 2.00000 94 -5.0878 2.00000 95 -4.9820 2.00000 96 -4.9671 2.00000 97 -4.9341 2.00000 98 -4.9302 2.00000 99 -4.8901 2.00000 100 -4.8849 2.00000 101 -4.8478 2.00000 102 -4.8344 2.00000 103 -4.7633 2.00000 104 -4.7441 2.00000 105 -4.6738 2.00000 106 -4.6015 2.00000 107 -4.5866 2.00000 108 -4.5466 2.00000 109 -4.3931 2.00000 110 -4.3092 2.00000 111 -4.1789 2.00000 112 -4.1278 2.00000 113 -4.1111 2.00000 114 -4.1014 2.00000 115 -4.0989 2.00000 116 -4.0696 2.00000 117 -4.0179 2.00000 118 -3.9895 2.00000 119 -3.9331 2.00000 120 -3.8713 2.00000 121 -3.8531 2.00000 122 -3.8399 2.00000 123 -3.8203 2.00000 124 -3.8156 2.00000 125 -3.7752 2.00000 126 -3.7592 2.00000 127 -3.7295 2.00000 128 -3.6959 2.00000 129 -3.6389 2.00000 130 -3.6231 2.00000 131 -3.5793 2.00000 132 -3.5204 2.00000 133 -3.4120 2.00000 134 -3.4097 2.00000 135 -3.3564 2.00000 136 -3.2825 2.00000 137 -3.0913 2.00000 138 -3.0497 2.00000 139 -3.0282 2.00000 140 -3.0215 2.00000 141 -2.7076 2.00000 142 -2.7058 2.00000 143 -2.6465 2.00000 144 -2.6403 2.00000 145 -2.5240 2.00000 146 -2.3130 2.00000 147 -2.2806 2.00000 148 -2.2603 2.00000 149 -2.2548 2.00000 150 -2.2201 2.00000 151 -2.2022 2.00000 152 -2.1866 2.00000 153 -2.1744 2.00000 154 -2.1403 2.00000 155 -2.0887 2.00000 156 -1.7063 2.00000 157 -1.6713 2.00000 158 -1.6140 2.00000 159 -1.5920 2.00000 160 -1.5156 2.00000 161 -1.4954 2.00000 162 -1.4780 2.00000 163 -1.4564 2.00000 164 -0.5063 0.43527 165 1.3813 -0.00000 166 1.3853 -0.00000 167 1.3932 -0.00000 168 1.3988 -0.00000 169 1.4665 -0.00000 170 1.4783 -0.00000 171 1.4944 -0.00000 172 1.5000 -0.00000 173 1.5548 -0.00000 174 1.5636 -0.00000 175 1.6150 -0.00000 176 1.6194 -0.00000 177 2.0067 -0.00000 178 2.0085 -0.00000 179 2.0189 -0.00000 180 2.0261 -0.00000 181 2.3643 -0.00000 182 2.3681 -0.00000 183 2.3799 -0.00000 184 2.3909 -0.00000 185 2.8949 -0.00000 186 2.8975 -0.00000 187 2.9363 -0.00000 188 2.9574 -0.00000 189 3.0133 -0.00000 190 3.0176 -0.00000 191 3.0736 -0.00000 192 3.1004 -0.00000 193 3.3676 -0.00000 194 3.3748 -0.00000 195 3.3766 -0.00000 196 3.3859 -0.00000 197 3.5434 -0.00000 198 3.5577 -0.00000 199 3.5792 -0.00000 200 3.5949 -0.00000 201 3.9950 -0.00000 202 4.0019 -0.00000 203 4.0243 -0.00000 204 4.0283 -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 19.164 26.742 0.001 0.001 0.000 0.003 0.002 0.000 26.742 37.321 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.291 -0.000 -0.000 8.002 -0.001 -0.000 0.001 0.002 -0.000 4.291 -0.000 -0.001 8.002 -0.000 0.000 0.000 -0.000 -0.000 4.291 -0.000 -0.000 8.002 0.003 0.004 8.002 -0.001 -0.000 14.932 -0.001 -0.000 0.002 0.003 -0.001 8.002 -0.000 -0.001 14.932 -0.000 0.000 0.000 -0.000 -0.000 8.002 -0.000 -0.000 14.932 total augmentation occupancy for first ion, spin component: 1 5.544 -2.070 -0.000 0.019 -0.001 0.003 -0.004 0.000 -2.070 0.886 -0.016 -0.027 0.001 0.002 0.005 -0.000 -0.000 -0.016 2.983 0.003 0.010 -0.667 0.003 -0.003 0.019 -0.027 0.003 2.901 0.006 0.004 -0.651 -0.002 -0.001 0.001 0.010 0.006 2.876 -0.003 -0.002 -0.639 0.003 0.002 -0.667 0.004 -0.003 0.157 -0.002 0.001 -0.004 0.005 0.003 -0.651 -0.002 -0.002 0.154 0.000 0.000 -0.000 -0.003 -0.002 -0.639 0.001 0.000 0.150 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 27712.09477-33100.32184 27094.28772 44.74464 -45.25733 -151.24187 Hartree 32125.17681-26826.75825 31123.39785 41.22655 -46.49210 -97.31298 E(xc) -1327.76926 -1329.35814 -1327.26565 0.02259 0.04248 -0.20194 Local -64079.23637 55647.07391-62450.15833 -96.33063 92.33832 224.70879 n-local 898.29529 906.62819 908.61965 -1.19837 0.07430 0.02598 augment -27.44575 -17.25588 -25.00758 0.40445 0.18498 5.34581 Kinetic 4551.72597 4555.18175 4512.05109 10.27560 -1.10973 17.46309 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6018950 -20.2535883 -19.5185909 -0.8551701 -0.2190718 -1.2131135 in kB -1.9820122 -15.4283166 -14.8684270 -0.6514320 -0.1668795 -0.9240979 external PRESSURE = -10.7595853 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 ----------------------------------------------------------------------------------------------- -.253E+00 0.138E+03 0.262E+01 0.232E+00 -.139E+03 -.307E+01 0.207E-01 0.525E+00 0.446E+00 0.500E-06 -.152E-03 -.314E-04 -.117E+00 0.789E+02 -.255E+01 0.128E+00 -.792E+02 0.221E+01 -.126E-01 0.269E+00 0.337E+00 -.114E-05 0.503E-04 -.634E-04 -.223E+00 0.138E+03 -.254E+01 0.192E+00 -.139E+03 0.298E+01 0.312E-01 0.514E+00 -.441E+00 0.681E-06 -.138E-03 0.214E-06 0.341E+00 0.845E+02 -.120E+01 -.357E+00 -.841E+02 0.113E+01 0.147E-01 -.446E+00 0.710E-01 0.979E-06 0.364E-04 -.334E-04 -.379E+01 -.336E+02 0.469E+02 0.454E+01 0.342E+02 -.490E+02 -.766E+00 -.554E+00 0.208E+01 -.436E-04 0.635E-03 0.347E-03 0.999E+01 -.432E+02 -.347E+02 -.102E+02 0.422E+02 0.365E+02 0.258E+00 0.991E+00 -.180E+01 0.870E-05 0.291E-03 0.502E-04 -.143E+01 0.255E+02 0.887E+00 0.137E+01 -.248E+02 -.158E+01 0.668E-01 -.670E+00 0.681E+00 -.517E-05 0.792E-04 0.191E-04 -.274E+01 0.207E+03 0.519E+02 0.274E+01 -.206E+03 -.535E+02 -.430E-02 -.109E+01 0.155E+01 -.143E-05 -.977E-04 -.139E-03 0.164E+01 0.246E+02 -.133E+01 -.150E+01 -.240E+02 0.195E+01 -.136E+00 -.560E+00 -.618E+00 0.419E-05 0.834E-04 -.216E-04 -.284E+01 0.208E+03 -.502E+02 0.284E+01 -.207E+03 0.518E+02 -.414E-02 -.131E+01 -.152E+01 0.861E-05 -.191E-03 -.156E-03 -.153E+02 -.347E+03 0.166E+02 0.182E+02 0.347E+03 -.150E+02 -.322E+01 -.659E+00 -.129E+01 -.247E-04 0.381E-03 0.255E-03 -.304E+00 0.137E+03 0.328E+01 0.284E+00 -.138E+03 -.355E+01 0.218E-01 0.261E+00 0.272E+00 0.803E-06 -.683E-04 -.516E-04 -.449E+00 0.845E+02 0.128E+01 0.455E+00 -.840E+02 -.119E+01 -.636E-02 -.440E+00 -.858E-01 -.212E-05 0.276E-04 0.298E-04 -.147E+00 0.137E+03 -.333E+01 0.131E+00 -.137E+03 0.360E+01 0.173E-01 0.281E+00 -.266E+00 0.145E-05 -.812E-04 0.825E-04 0.136E+00 0.787E+02 0.248E+01 -.132E+00 -.789E+02 -.215E+01 -.420E-02 0.265E+00 -.322E+00 0.155E-05 0.391E-04 0.677E-04 -.418E+01 -.412E+02 0.349E+02 0.415E+01 0.402E+02 -.367E+02 0.713E-02 0.923E+00 0.172E+01 -.228E-04 0.262E-03 -.528E-04 0.354E+01 -.336E+02 -.434E+02 -.407E+01 0.339E+02 0.458E+02 0.558E+00 0.181E+00 -.269E+01 0.253E-04 0.581E-03 -.328E-03 -.964E+00 0.199E+02 0.154E+01 0.108E+01 -.192E+02 -.187E+01 -.122E+00 -.702E+00 0.320E+00 -.786E-05 0.261E-03 -.143E-05 -.272E+01 0.209E+03 0.503E+02 0.273E+01 -.207E+03 -.519E+02 -.599E-02 -.134E+01 0.152E+01 -.370E-05 -.320E-03 0.148E-03 0.103E+01 0.195E+02 -.139E+01 -.121E+01 -.189E+02 0.171E+01 0.167E+00 -.628E+00 -.302E+00 0.247E-05 0.251E-03 0.223E-07 -.275E+01 0.207E+03 -.520E+02 0.274E+01 -.206E+03 0.535E+02 0.956E-02 -.110E+01 -.157E+01 0.553E-05 -.176E-03 0.186E-03 -.157E+00 0.139E+03 0.260E+01 0.141E+00 -.139E+03 -.306E+01 0.151E-01 0.514E+00 0.454E+00 -.144E-05 -.154E-03 -.309E-04 0.199E+00 0.801E+02 -.225E+01 -.199E+00 -.804E+02 0.193E+01 -.221E-02 0.286E+00 0.321E+00 0.948E-06 0.543E-04 -.626E-04 -.281E+00 0.139E+03 -.251E+01 0.248E+00 -.139E+03 0.296E+01 0.353E-01 0.493E+00 -.452E+00 -.148E-05 -.141E-03 -.170E-05 -.285E+00 0.850E+02 -.124E+01 0.302E+00 -.845E+02 0.115E+01 -.192E-01 -.442E+00 0.971E-01 -.171E-05 0.431E-04 -.346E-04 0.406E+01 -.835E+01 0.485E+02 -.369E+01 0.763E+01 -.513E+02 -.349E+00 0.827E+00 0.288E+01 0.333E-04 0.698E-03 0.378E-03 -.652E+01 -.425E+02 -.369E+02 0.636E+01 0.413E+02 0.387E+02 0.152E+00 0.109E+01 -.177E+01 -.944E-05 0.348E-03 0.447E-04 0.110E+01 0.271E+02 0.113E+01 -.114E+01 -.263E+02 -.194E+01 0.366E-01 -.822E+00 0.804E+00 0.540E-05 0.811E-04 0.224E-04 -.290E+01 0.207E+03 0.518E+02 0.289E+01 -.206E+03 -.534E+02 0.163E-01 -.110E+01 0.155E+01 0.277E-05 -.108E-03 -.137E-03 -.519E+00 0.267E+02 -.161E+01 0.650E+00 -.260E+02 0.237E+01 -.125E+00 -.762E+00 -.770E+00 -.542E-05 0.899E-04 -.209E-04 -.278E+01 0.209E+03 -.502E+02 0.279E+01 -.207E+03 0.517E+02 -.687E-02 -.133E+01 -.151E+01 -.492E-05 -.255E-03 -.198E-03 -.194E+00 0.138E+03 0.323E+01 0.172E+00 -.138E+03 -.350E+01 0.243E-01 0.273E+00 0.265E+00 -.179E-05 -.713E-04 -.505E-04 0.297E+00 0.847E+02 0.131E+01 -.308E+00 -.843E+02 -.120E+01 0.957E-02 -.424E+00 -.102E+00 0.169E-06 0.301E-04 0.324E-04 -.257E+00 0.137E+03 -.334E+01 0.246E+00 -.138E+03 0.360E+01 0.136E-01 0.309E+00 -.252E+00 -.293E-06 -.820E-04 0.831E-04 -.165E+00 0.796E+02 0.232E+01 0.184E+00 -.799E+02 -.199E+01 -.192E-01 0.298E+00 -.335E+00 0.540E-06 0.456E-04 0.648E-04 0.133E+02 -.402E+02 0.362E+02 -.134E+02 0.391E+02 -.379E+02 0.514E-01 0.107E+01 0.170E+01 0.124E-04 0.324E-03 -.246E-04 -.448E+01 -.620E+01 -.457E+02 0.439E+01 0.552E+01 0.486E+02 0.680E-01 0.738E+00 -.297E+01 -.154E-04 0.629E-03 -.336E-03 0.193E+01 0.247E+02 0.283E+00 -.189E+01 -.242E+02 -.508E+00 -.428E-01 -.525E+00 0.214E+00 0.540E-05 0.258E-03 -.688E-06 -.276E+01 0.209E+03 0.503E+02 0.277E+01 -.207E+03 -.518E+02 -.258E-02 -.135E+01 0.151E+01 0.396E-05 -.330E-03 0.152E-03 -.190E+01 0.241E+02 -.261E+00 0.183E+01 -.236E+02 0.478E+00 0.724E-01 -.532E+00 -.193E+00 -.415E-06 0.251E-03 -.263E-05 -.274E+01 0.207E+03 -.521E+02 0.274E+01 -.206E+03 0.536E+02 -.107E-02 -.110E+01 -.156E+01 -.198E-05 -.194E-03 0.178E-03 0.133E+02 -.348E+03 -.189E+02 -.166E+02 0.348E+03 0.174E+02 0.346E+01 -.393E+00 0.161E+01 0.970E-04 0.513E-03 -.310E-03 -.118E+02 -.200E+03 0.134E+02 0.153E+02 0.194E+03 0.437E+01 -.350E+01 0.649E+01 -.179E+02 0.107E-03 0.101E-02 0.552E-03 -.140E+01 -.452E+03 -.639E+01 0.237E+02 0.473E+03 0.131E+02 -.223E+02 -.213E+02 -.669E+01 0.768E-04 0.398E-03 0.353E-04 0.259E+02 0.616E+03 0.505E+02 -.495E+02 -.637E+03 -.566E+02 0.236E+02 0.209E+02 0.620E+01 0.146E-04 0.153E-04 -.103E-03 0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.209E+02 -.651E+01 0.113E-04 -.764E-03 -.441E-03 -.916E+00 -.435E+03 0.147E+02 0.236E+02 0.456E+03 -.213E+02 -.227E+02 -.207E+02 0.664E+01 0.939E-04 0.637E-03 0.283E-04 -.330E+02 -.338E+03 -.600E+02 0.656E+02 0.339E+03 0.453E+02 -.318E+02 -.160E+01 0.150E+02 0.145E-03 0.102E-02 -.556E-03 0.262E+02 0.619E+03 0.503E+02 -.500E+02 -.640E+03 -.568E+02 0.238E+02 0.209E+02 0.646E+01 -.833E-05 -.971E-03 0.168E-03 0.258E+02 0.615E+03 -.505E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.207E+02 -.610E+01 0.129E-04 -.105E-03 0.369E-03 0.344E+02 -.339E+03 0.549E+02 -.657E+02 0.342E+03 -.384E+02 0.314E+02 -.322E+01 -.166E+02 -.230E-03 0.103E-02 0.552E-03 -.460E+02 -.440E+03 -.200E+02 0.682E+02 0.461E+03 0.261E+02 -.222E+02 -.209E+02 -.608E+01 -.128E-03 0.633E-03 0.707E-05 0.258E+02 0.616E+03 0.504E+02 -.493E+02 -.636E+03 -.565E+02 0.236E+02 0.208E+02 0.613E+01 -.221E-04 0.317E-04 -.100E-03 0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.237E+02 0.210E+02 -.654E+01 -.390E-04 -.828E-03 -.436E-03 -.472E+02 -.451E+03 0.728E+01 0.696E+02 0.472E+03 -.137E+02 -.225E+02 -.210E+02 0.646E+01 -.164E-03 0.439E-03 -.232E-04 0.755E+01 -.204E+03 -.140E+02 -.107E+02 0.198E+03 -.307E+01 0.315E+01 0.599E+01 0.171E+02 -.485E-04 0.110E-02 -.549E-03 0.260E+02 0.619E+03 0.505E+02 -.496E+02 -.640E+03 -.570E+02 0.237E+02 0.210E+02 0.651E+01 -.379E-04 -.950E-03 0.158E-03 0.259E+02 0.615E+03 -.505E+02 -.494E+02 -.636E+03 0.565E+02 0.236E+02 0.208E+02 -.606E+01 -.170E-04 -.145E-03 0.364E-03 0.403E+02 -.854E+02 0.315E+02 -.455E+02 0.863E+02 -.360E+02 0.513E+01 -.856E+00 0.451E+01 -.185E-04 0.587E-04 -.952E-05 -.411E+02 0.108E+03 -.307E+02 0.463E+02 -.109E+03 0.353E+02 -.526E+01 0.805E+00 -.466E+01 0.809E-05 0.152E-05 0.199E-04 -.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.529E+01 0.850E+00 0.470E+01 0.491E-04 -.149E-03 -.828E-04 0.418E+02 -.852E+02 -.289E+02 -.468E+02 0.862E+02 0.333E+02 0.508E+01 -.103E+01 -.448E+01 0.585E-05 0.844E-04 0.180E-04 0.451E+02 -.121E+03 -.152E+02 -.523E+02 0.127E+03 0.147E+02 0.636E+01 -.612E+01 0.533E+00 0.836E-04 0.687E-04 -.816E-04 -.415E+02 0.108E+03 -.311E+02 0.467E+02 -.109E+03 0.358E+02 -.528E+01 0.825E+00 -.470E+01 0.121E-06 -.154E-03 -.123E-04 -.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.232E-04 -.757E-05 0.240E-04 -.431E+02 -.116E+03 0.166E+02 0.491E+02 0.121E+03 -.163E+02 -.602E+01 -.543E+01 -.321E+00 -.124E-03 0.505E-04 0.845E-04 0.381E+02 -.820E+02 0.299E+02 -.432E+02 0.830E+02 -.342E+02 0.516E+01 -.948E+00 0.438E+01 -.258E-04 0.105E-03 -.146E-04 -.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.526E+01 0.808E+00 -.467E+01 0.107E-04 -.432E-05 0.197E-04 -.415E+02 0.109E+03 0.312E+02 0.467E+02 -.109E+03 -.359E+02 -.528E+01 0.837E+00 0.470E+01 -.412E-05 -.149E-03 -.439E-04 0.346E+02 -.844E+02 -.328E+02 -.395E+02 0.854E+02 0.372E+02 0.501E+01 -.913E+00 -.440E+01 -.782E-04 0.838E-04 0.385E-04 -.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.357E+02 -.529E+01 0.843E+00 -.469E+01 0.123E-04 -.158E-03 -.568E-06 -.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.526E+01 0.808E+00 0.465E+01 0.655E-05 -.105E-04 0.317E-04 0.105E+02 -.136E+03 -.780E+01 -.110E+02 0.142E+03 0.819E+01 0.561E+00 -.604E+01 -.432E+00 0.615E-04 0.573E-03 -.182E-04 0.552E+01 -.491E+03 -.326E+01 -.492E+01 0.489E+03 0.273E+01 -.844E+00 0.274E+01 0.469E+00 0.134E-03 0.120E-02 -.276E-04 -.207E+03 -.745E+03 -.518E+02 0.249E+03 0.757E+03 0.452E+02 -.413E+02 -.126E+02 0.662E+01 -.249E-03 0.107E-02 -.521E-03 -.520E+02 -.771E+03 0.324E+03 0.624E+02 0.790E+03 -.369E+03 -.103E+02 -.182E+02 0.440E+02 0.383E-03 0.107E-02 0.781E-03 0.511E+02 -.777E+03 -.325E+03 -.611E+02 0.795E+03 0.369E+03 0.100E+02 -.179E+02 -.434E+02 -.557E-04 0.121E-02 -.852E-03 0.204E+03 -.743E+03 0.547E+02 -.245E+03 0.755E+03 -.488E+02 0.407E+02 -.119E+02 -.594E+01 0.104E-03 0.834E-03 0.590E-03 0.193E+03 -.699E+03 -.189E+03 -.205E+03 0.705E+03 0.199E+03 0.114E+02 -.615E+01 -.106E+02 0.325E-02 0.555E-03 -.236E-02 -.204E+03 -.680E+03 0.204E+03 0.215E+03 0.683E+03 -.215E+03 -.116E+02 -.299E+01 0.106E+02 -.250E-02 0.151E-03 0.245E-02 ----------------------------------------------------------------------------------------------- -.764E+02 -.947E+00 0.933E+00 0.853E-13 -.114E-11 -.568E-13 0.764E+02 0.889E+00 -.950E+00 0.911E-03 0.128E-01 0.119E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49686 7.76642 0.68732 -0.000020 -0.000815 -0.002245 6.49889 9.75107 4.81961 -0.001134 0.000183 0.001567 0.74824 7.76724 2.09404 0.000677 -0.001533 0.002955 0.75102 9.69767 3.44711 -0.001339 -0.001704 -0.000088 6.54193 13.69325 4.71154 -0.011811 0.001844 0.007207 0.79156 13.60278 3.34329 0.004538 -0.026885 0.039289 6.50711 11.59680 0.70611 0.003176 0.001281 -0.011700 6.46878 5.79546 4.79005 0.003812 0.006671 -0.007416 0.75903 11.60207 2.09246 0.000111 0.006284 0.004040 0.72198 5.77935 3.40554 0.000646 0.006102 0.006233 2.66868 16.65893 5.64095 -0.326013 -0.558076 0.306842 6.49553 7.78311 6.11442 0.001683 -0.003657 -0.002148 6.50647 9.70058 10.17593 -0.000414 -0.001864 0.001297 0.74884 7.78477 7.51169 0.001777 -0.004171 -0.001609 0.75789 9.75767 8.79941 0.000136 -0.007344 0.007237 6.50915 13.59061 10.28699 -0.020806 -0.017427 -0.031761 0.74918 13.68152 8.92072 0.023986 0.426560 -0.275371 6.51140 11.74749 6.10040 -0.001949 0.007224 -0.005599 6.46858 5.77655 10.21739 0.001243 0.006626 -0.009046 0.75626 11.74883 7.51014 -0.002728 0.021307 0.018436 0.72118 5.79614 8.83244 0.003027 0.004432 0.005199 2.66346 7.76533 0.68759 -0.000557 -0.001605 -0.003916 2.66989 9.74470 4.81587 -0.001998 0.005585 0.003766 4.58002 7.76365 2.09153 0.002199 -0.001856 0.002529 4.58617 9.69396 3.44304 -0.001662 -0.004010 0.004224 2.72312 13.65027 4.69472 0.017282 0.109995 0.061617 4.63905 13.59733 3.32834 -0.013174 -0.030638 0.034383 2.67198 11.59472 0.71057 -0.003553 0.001357 -0.005113 2.63867 5.79301 4.78960 0.001739 0.007863 -0.006557 4.59371 11.59686 2.08661 0.006628 -0.002336 -0.007179 4.55393 5.77548 3.40265 0.001493 0.009087 0.006806 2.66511 7.77978 6.11496 0.002352 -0.002378 -0.004972 2.67006 9.69987 10.17808 -0.000934 -0.000217 0.003045 4.58067 7.78472 7.51304 0.002024 -0.001217 0.006239 4.58836 9.75494 8.80620 0.000149 0.003227 -0.003906 2.66275 13.58744 10.29597 0.002526 -0.008506 -0.024021 4.57478 13.65218 8.93395 -0.017008 0.058718 -0.046994 2.67601 11.73104 6.10946 -0.003101 0.027309 -0.010755 2.63582 5.77557 10.21810 0.002723 0.005573 -0.008963 4.59482 11.74031 7.50587 0.001874 0.012522 0.024392 4.55234 5.79598 8.83377 -0.000322 0.004745 0.006586 4.62864 16.67654 8.02735 0.174490 -0.343451 0.118020 2.78293 15.02469 5.61936 0.018489 0.143674 -0.102576 0.85471 14.92951 2.30753 -0.007037 0.029104 -0.027002 2.55401 4.49843 5.86935 0.006664 -0.005247 0.009809 0.63711 4.47146 2.34157 0.005652 -0.006490 -0.010914 2.76377 14.90597 0.49769 -0.017100 0.023406 0.048275 0.84615 15.10582 8.04656 0.860886 -1.124561 0.242469 2.55258 4.46824 0.44535 0.004743 -0.005857 0.008828 0.63857 4.50455 7.74884 0.005773 -0.006160 -0.010434 6.45539 15.08868 5.60259 0.020680 0.017470 -0.009111 4.70332 14.90889 2.27774 -0.016082 0.035415 -0.022941 6.38559 4.50253 5.87179 0.005807 -0.005681 0.008570 4.47019 4.46670 2.33963 0.004992 -0.002620 -0.007627 6.60673 14.91848 0.47954 -0.036099 0.036599 0.064422 4.52988 15.04785 8.04741 0.023105 -0.004287 0.060980 6.38613 4.46961 0.44527 0.004997 -0.004283 0.008468 4.46947 4.50533 7.74928 0.006205 -0.007478 -0.009778 0.09022 15.02055 1.65369 0.003798 -0.001951 0.004650 7.14643 4.42007 6.52441 -0.003185 -0.001664 -0.005560 1.39586 4.38351 1.68929 -0.002707 -0.000293 0.002433 2.00102 15.02188 1.15025 0.025252 -0.005008 -0.023938 0.13914 15.74809 8.00534 -0.872119 0.662848 0.035291 7.14381 4.38516 1.09962 -0.002283 -0.000582 -0.005786 1.39973 4.42021 7.09720 -0.002707 -0.001679 0.003315 7.20140 15.72347 5.62307 -0.016716 -0.018647 -0.015166 3.92697 15.01346 1.63797 0.011795 -0.003921 0.016641 3.31404 4.41577 6.52257 -0.001048 0.000002 -0.004957 5.22811 4.38058 1.68588 -0.002792 0.000852 0.005976 5.83959 15.01987 1.13449 0.031129 0.005547 -0.026972 3.31160 4.38127 1.09760 -0.002936 -0.000215 -0.003376 5.23071 4.42243 7.09734 -0.002178 -0.002358 0.004099 3.51081 18.39232 6.93979 0.086468 -0.840384 -0.043745 3.61326 17.32785 6.86187 -0.236400 1.076775 -0.059739 6.19036 17.02246 7.81521 0.023059 0.033930 0.010613 2.99628 17.22239 4.19621 0.120923 0.153215 -0.303759 4.30536 17.24763 9.48069 -0.014101 0.054630 0.060597 1.09170 16.98272 5.82980 0.071892 0.034754 -0.062100 3.22352 20.09054 7.24361 0.081399 -0.041348 -0.087718 4.43572 20.15554 6.13454 -0.039990 0.067684 0.045215 ----------------------------------------------------------------------------------- total drift: -0.026323 -0.045712 -0.016490 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3775199738 eV energy without entropy= -444.3587231061 energy(sigma->0) = -444.37125435 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.707 2 0.724 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.705 0.925 0.163 1.793 6 0.709 0.928 0.151 1.788 7 0.725 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.628 0.955 0.485 2.068 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.724 0.924 0.061 1.708 16 0.709 0.930 0.152 1.791 17 0.704 0.917 0.156 1.778 18 0.726 0.919 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.725 0.919 0.055 1.700 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.709 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.916 0.164 1.783 27 0.710 0.929 0.152 1.791 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.941 0.059 1.726 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.930 0.152 1.792 37 0.704 0.917 0.165 1.785 38 0.724 0.921 0.056 1.701 39 0.706 0.918 0.149 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.628 0.958 0.489 2.076 43 1.236 2.969 0.005 4.210 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.935 0.009 4.192 48 1.243 2.949 0.010 4.203 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.248 2.933 0.009 4.190 56 1.235 2.974 0.005 4.214 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.154 0.006 0.000 0.161 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.004 0.000 0.141 74 0.959 2.258 0.008 3.224 75 1.472 3.755 0.005 5.231 76 1.474 3.754 0.006 5.234 77 1.474 3.751 0.006 5.231 78 1.472 3.754 0.005 5.230 79 1.503 3.556 0.004 5.063 80 1.505 3.544 0.003 5.053 -------------------------------------------------- tot 61.82 110.39 5.00 177.21 total amount of memory used by VASP MPI-rank0 810241. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9226. 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): 785.134 User time (sec): 783.390 System time (sec): 1.744 Elapsed time (sec): 785.514 Maximum memory used (kb): 1583748. Average memory used (kb): N/A Minor page faults: 177417 Major page faults: 0 Voluntary context switches: 9553