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 17:25:25 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38 6 0.104 0.538 0.308- 44 1.68 26 2.35 9 2.36 5 2.37 7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.336 0.659 0.523- 76 1.60 78 1.64 43 1.66 74 1.69 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.849 0.538 0.948- 55 1.68 7 2.36 17 2.36 37 2.37 17 0.102 0.542 0.823- 48 1.65 36 2.35 16 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.37 1 2.38 20 0.099 0.465 0.694- 15 2.38 18 2.38 38 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.38 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.540 0.434- 43 1.65 27 2.35 6 2.35 38 2.36 27 0.605 0.538 0.308- 52 1.68 26 2.35 30 2.36 5 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.38 36 0.349 0.537 0.951- 47 1.67 28 2.34 37 2.35 17 2.35 37 0.596 0.540 0.823- 56 1.63 36 2.35 16 2.37 40 2.38 38 0.349 0.465 0.563- 26 2.36 23 2.38 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.599 0.465 0.693- 35 2.38 38 2.38 37 2.38 18 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39 42 0.603 0.660 0.741- 77 1.60 75 1.61 56 1.64 74 1.70 43 0.356 0.593 0.521- 26 1.65 11 1.66 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.67 48 0.129 0.599 0.752- 63 0.97 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.854 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.045- 70 1.01 16 1.68 56 0.596 0.595 0.744- 37 1.63 42 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.029 0.622 0.736- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.622 0.519- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.434 0.748 0.657- 79 0.87 74 0.467 0.685 0.632- 11 1.69 42 1.70 75 0.805 0.675 0.720- 42 1.61 76 0.363 0.679 0.385- 11 1.60 77 0.558 0.680 0.877- 42 1.60 78 0.127 0.669 0.549- 11 1.64 79 0.415 0.781 0.678- 73 0.87 80 0.599 0.747 0.508- 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) 0.848289510 0.307053240 0.063020270 0.848869300 0.385099620 0.444750690 0.098284620 0.306999280 0.193023670 0.098567230 0.383128430 0.317886310 0.855562460 0.541166150 0.436894120 0.104436890 0.537580090 0.307785190 0.849977320 0.458725600 0.064255360 0.845030750 0.229277870 0.442199680 0.099826780 0.458451630 0.193361350 0.094882550 0.228526180 0.313884730 0.335758640 0.658518230 0.522973600 0.848738910 0.307666210 0.564497880 0.848998410 0.383470850 0.938997590 0.098815560 0.308110260 0.693742290 0.099436870 0.386420730 0.812278570 0.849282360 0.537793730 0.948163110 0.101614430 0.542041050 0.822916170 0.850012640 0.464001240 0.562787170 0.844977180 0.228464260 0.942755120 0.099121880 0.465478110 0.693834740 0.095089340 0.229284330 0.814885770 0.348330860 0.307051510 0.063037940 0.348572100 0.385462470 0.444711410 0.598291140 0.306967340 0.192911320 0.598854660 0.383084060 0.317929690 0.354591690 0.539682300 0.433558570 0.605258420 0.538181820 0.308280050 0.349964760 0.458239040 0.066010880 0.345018020 0.229085310 0.441999410 0.600530340 0.458718240 0.193958720 0.595080750 0.228616540 0.313922950 0.348562010 0.307673420 0.564182060 0.349374300 0.383582630 0.939460900 0.598530600 0.307910740 0.693585640 0.598964520 0.385884870 0.812298240 0.348785450 0.536743330 0.951298420 0.595935960 0.540096270 0.823382120 0.348939060 0.464575940 0.562698520 0.345073520 0.228421760 0.942794460 0.599338390 0.464562740 0.692639060 0.595027180 0.229198350 0.814780390 0.603262930 0.659566370 0.740603380 0.355593510 0.593125130 0.520584240 0.111247090 0.589565980 0.211694330 0.333980680 0.177886580 0.541238660 0.083654470 0.176887260 0.215920960 0.362429980 0.588518640 0.046964340 0.129159180 0.599062800 0.751604890 0.333775120 0.176926120 0.041122700 0.083970870 0.178513870 0.714463060 0.854097030 0.593853560 0.526166620 0.614199690 0.589800840 0.211285160 0.833798370 0.178122120 0.541502340 0.583954240 0.177021880 0.215869550 0.861537850 0.589490220 0.045123770 0.595779540 0.594907070 0.743672180 0.833897580 0.176969950 0.041054330 0.583876330 0.178328760 0.714679920 0.011617240 0.593483630 0.151309630 0.933113590 0.174672140 0.601561270 0.182695700 0.173251650 0.155863630 0.262608730 0.593848730 0.106125590 0.028646630 0.621719440 0.736432990 0.932893930 0.173347820 0.101169400 0.183430130 0.174881730 0.654568380 0.939956380 0.622248280 0.519019540 0.513093910 0.593938140 0.152352370 0.433208380 0.174373090 0.601333390 0.682918400 0.173393700 0.155756120 0.761705170 0.594305710 0.105118540 0.432800200 0.173327740 0.101200280 0.683256940 0.174798990 0.654684470 0.433809080 0.748127740 0.656809940 0.466695230 0.685269870 0.632092350 0.805295930 0.674625340 0.720365010 0.363076480 0.679081860 0.384700290 0.557646940 0.680276270 0.876730060 0.127177960 0.668746110 0.549010390 0.414667280 0.780558030 0.678012430 0.598916630 0.746615370 0.508150690 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) 0.84828951 0.30705324 0.06302027 0.84886930 0.38509962 0.44475069 0.09828462 0.30699928 0.19302367 0.09856723 0.38312843 0.31788631 0.85556246 0.54116615 0.43689412 0.10443689 0.53758009 0.30778519 0.84997732 0.45872560 0.06425536 0.84503075 0.22927787 0.44219968 0.09982678 0.45845163 0.19336135 0.09488255 0.22852618 0.31388473 0.33575864 0.65851823 0.52297360 0.84873891 0.30766621 0.56449788 0.84899841 0.38347085 0.93899759 0.09881556 0.30811026 0.69374229 0.09943687 0.38642073 0.81227857 0.84928236 0.53779373 0.94816311 0.10161443 0.54204105 0.82291617 0.85001264 0.46400124 0.56278717 0.84497718 0.22846426 0.94275512 0.09912188 0.46547811 0.69383474 0.09508934 0.22928433 0.81488577 0.34833086 0.30705151 0.06303794 0.34857210 0.38546247 0.44471141 0.59829114 0.30696734 0.19291132 0.59885466 0.38308406 0.31792969 0.35459169 0.53968230 0.43355857 0.60525842 0.53818182 0.30828005 0.34996476 0.45823904 0.06601088 0.34501802 0.22908531 0.44199941 0.60053034 0.45871824 0.19395872 0.59508075 0.22861654 0.31392295 0.34856201 0.30767342 0.56418206 0.34937430 0.38358263 0.93946090 0.59853060 0.30791074 0.69358564 0.59896452 0.38588487 0.81229824 0.34878545 0.53674333 0.95129842 0.59593596 0.54009627 0.82338212 0.34893906 0.46457594 0.56269852 0.34507352 0.22842176 0.94279446 0.59933839 0.46456274 0.69263906 0.59502718 0.22919835 0.81478039 0.60326293 0.65956637 0.74060338 0.35559351 0.59312513 0.52058424 0.11124709 0.58956598 0.21169433 0.33398068 0.17788658 0.54123866 0.08365447 0.17688726 0.21592096 0.36242998 0.58851864 0.04696434 0.12915918 0.59906280 0.75160489 0.33377512 0.17692612 0.04112270 0.08397087 0.17851387 0.71446306 0.85409703 0.59385356 0.52616662 0.61419969 0.58980084 0.21128516 0.83379837 0.17812212 0.54150234 0.58395424 0.17702188 0.21586955 0.86153785 0.58949022 0.04512377 0.59577954 0.59490707 0.74367218 0.83389758 0.17696995 0.04105433 0.58387633 0.17832876 0.71467992 0.01161724 0.59348363 0.15130963 0.93311359 0.17467214 0.60156127 0.18269570 0.17325165 0.15586363 0.26260873 0.59384873 0.10612559 0.02864663 0.62171944 0.73643299 0.93289393 0.17334782 0.10116940 0.18343013 0.17488173 0.65456838 0.93995638 0.62224828 0.51901954 0.51309391 0.59393814 0.15235237 0.43320838 0.17437309 0.60133339 0.68291840 0.17339370 0.15575612 0.76170517 0.59430571 0.10511854 0.43280020 0.17332774 0.10120028 0.68325694 0.17479899 0.65468447 0.43380908 0.74812774 0.65680994 0.46669523 0.68526987 0.63209235 0.80529593 0.67462534 0.72036501 0.36307648 0.67908186 0.38470029 0.55764694 0.68027627 0.87673006 0.12717796 0.66874611 0.54901039 0.41466728 0.78055803 0.67801243 0.59891663 0.74661537 0.50815069 position of ions in cartesian coordinates (Angst): 6.50052734 7.77649177 0.68296705 6.50497033 9.75311000 4.81987886 0.75316487 7.77512517 2.09184770 0.75533054 9.70318724 3.44501659 6.55626069 13.70568215 4.73473517 0.80031033 13.61486088 3.33554813 6.51346120 11.61777629 0.69635204 6.47555514 5.80673719 4.79223290 0.76498260 11.61083767 2.09550722 0.72709447 5.78769974 3.40165043 2.57295203 16.67776440 5.66760088 6.50397114 7.79201597 6.11761030 6.50595972 9.71185944 10.17616102 0.75723352 7.80326207 7.51826557 0.76199468 9.78656869 8.80287406 6.50813565 13.62027156 10.27549015 0.77868154 13.72784004 8.91815649 6.51373186 11.75138820 6.09907089 6.47514463 5.78613154 10.21688235 0.75958088 11.78879171 7.51926747 0.72867912 5.80690080 8.83112896 2.66929421 7.77644795 0.68315855 2.67114286 9.76229961 4.81945318 4.58476483 7.77431625 2.09063013 4.58908315 9.70206352 3.44548671 2.71727158 13.66810187 4.69858695 4.63815580 13.63010041 3.34091105 2.68181495 11.60545357 0.71537707 2.64390759 5.80186038 4.79006253 4.60192405 11.61758989 2.10198108 4.56016330 5.78998822 3.40206463 2.67106554 7.79219857 6.11418767 2.67729020 9.71469040 10.18118203 4.58659984 7.79820898 7.51656791 4.58992501 9.77299739 8.80308722 2.67277778 13.59366892 10.30946832 4.56671686 13.67858615 8.92320611 2.67395491 11.76594317 6.09811016 2.64433289 5.78505518 10.21730869 4.59279002 11.76560887 7.50630958 4.55975278 5.80472325 8.82998693 4.62286416 16.70430980 8.02611139 2.72494863 15.02160567 5.64170676 0.85249758 14.93146592 2.29418649 2.55932735 4.50519110 5.86554408 0.64105257 4.47988212 2.33999158 2.77733718 14.90494078 0.50896476 0.98975971 15.17198429 8.14533761 2.55775212 4.48086630 0.44565739 0.64347717 4.52107797 7.74282194 6.54503095 15.04005403 5.70220446 4.70667364 14.93741403 2.28975221 6.38948029 4.51115644 5.86840165 4.47489974 4.48329154 2.33943444 6.60205070 14.92954721 0.48901803 4.56551819 15.06673544 8.05936877 6.39024055 4.48197635 0.44491645 4.47430270 4.51638984 7.74517211 0.08902407 15.03068511 1.63978180 7.15054275 4.42378155 6.51927589 1.40001542 4.38780594 1.68913468 2.01239696 15.03993171 1.15011061 0.21952199 15.74579088 7.98091579 7.14885947 4.39024156 1.09639909 1.40564343 4.42908967 7.09372772 7.20297974 15.75918439 5.62474970 3.93188994 15.04219612 1.65108225 3.31971914 4.41620775 6.51680629 5.23327199 4.39140352 1.68796957 5.83702289 15.05150527 1.13919695 3.31659121 4.38973301 1.09673375 5.23586626 4.42699418 7.09498582 3.32432236 18.94723277 7.11802009 3.57633222 17.35528178 6.85014914 6.17106324 17.08569629 7.80678291 2.78229137 17.19856300 4.16909706 4.27330427 17.22881287 9.50135161 0.97457743 16.93679773 5.94976834 3.17763683 19.76856878 7.34779699 4.58955803 18.90893018 5.50696115 -------------------------------------------------------------------------------------------------------- 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 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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 2354 Maximum index for augmentation-charges 4209 (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) : 0.2089767E+04 (-0.1161370E+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 = 22699.31603192 -Hartree energ DENC = -36875.62877012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62603520 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00107809 eigenvalues EBANDS = -543.63447673 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2089.76725125 eV energy without entropy = 2089.76617316 energy(sigma->0) = 2089.76689188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.2229634E+04 (-0.2136955E+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 = 22699.31603192 -Hartree energ DENC = -36875.62877012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62603520 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00706957 eigenvalues EBANDS = -2773.26070920 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.86712889 eV energy without entropy = -139.86005932 energy(sigma->0) = -139.86477236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3256343E+03 (-0.3221623E+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 = 22699.31603192 -Hartree energ DENC = -36875.62877012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62603520 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03106432 eigenvalues EBANDS = -3098.87105865 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.50147308 eV energy without entropy = -465.47040876 energy(sigma->0) = -465.49111831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1250889E+02 (-0.1245342E+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 = 22699.31603192 -Hartree energ DENC = -36875.62877012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62603520 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03179843 eigenvalues EBANDS = -3111.37920977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.01035831 eV energy without entropy = -477.97855988 energy(sigma->0) = -477.99975883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4809979E+00 (-0.4807547E+00) number of electron 325.9999909 magnetization augmentation part 12.2761388 magnetization Broyden mixing: rms(total) = 0.42924E+01 rms(broyden)= 0.42891E+01 rms(prec ) = 0.44900E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -36875.62877012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62603520 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03180705 eigenvalues EBANDS = -3111.86019901 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.49135618 eV energy without entropy = -478.45954912 energy(sigma->0) = -478.48075383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.3100630E+02 (-0.1471797E+02) number of electron 325.9999842 magnetization augmentation part 8.4074244 magnetization Broyden mixing: rms(total) = 0.39084E+01 rms(broyden)= 0.39065E+01 rms(prec ) = 0.42249E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5701 0.5701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37274.41776639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36141361 PAW double counting = 19902.49562764 -19233.76987666 entropy T*S EENTRO = -0.02145476 eigenvalues EBANDS = -2702.33090318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.48505361 eV energy without entropy = -447.46359885 energy(sigma->0) = -447.47790202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6794551E+01 (-0.3026171E+02) number of electron 325.9999937 magnetization augmentation part 9.4437019 magnetization Broyden mixing: rms(total) = 0.20941E+01 rms(broyden)= 0.20917E+01 rms(prec ) = 0.22135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7694 1.1489 0.3900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37306.10962976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09457222 PAW double counting = 23788.03404754 -23118.04361586 entropy T*S EENTRO = -0.02810171 eigenvalues EBANDS = -2678.42478340 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.27960483 eV energy without entropy = -454.25150313 energy(sigma->0) = -454.27023760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.5967569E+01 (-0.8639396E+00) number of electron 325.9999935 magnetization augmentation part 9.5358973 magnetization Broyden mixing: rms(total) = 0.13056E+01 rms(broyden)= 0.13054E+01 rms(prec ) = 0.14182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1527 0.4412 0.9539 2.0631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37350.50719972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.41667003 PAW double counting = 29046.97407987 -28377.52101479 entropy T*S EENTRO = 0.02078194 eigenvalues EBANDS = -2631.89325956 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.31203610 eV energy without entropy = -448.33281804 energy(sigma->0) = -448.31896341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2276005E+01 (-0.2471076E+01) number of electron 325.9999908 magnetization augmentation part 9.0291171 magnetization Broyden mixing: rms(total) = 0.92727E+00 rms(broyden)= 0.92363E+00 rms(prec ) = 0.10061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 2.0559 0.9848 0.4259 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37380.91803053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.58890182 PAW double counting = 34922.46735444 -34254.12218708 entropy T*S EENTRO = 0.01513006 eigenvalues EBANDS = -2604.26510640 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.03603156 eV energy without entropy = -446.05116162 energy(sigma->0) = -446.04107491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.9212787E+00 (-0.4009688E+00) number of electron 325.9999897 magnetization augmentation part 8.9440287 magnetization Broyden mixing: rms(total) = 0.98985E+00 rms(broyden)= 0.98845E+00 rms(prec ) = 0.10444E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8198 2.0137 0.9797 0.4299 0.3379 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37381.84122867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.72788929 PAW double counting = 35092.05751186 -34423.60652744 entropy T*S EENTRO = 0.02447450 eigenvalues EBANDS = -2602.67477854 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.11475286 eV energy without entropy = -445.13922736 energy(sigma->0) = -445.12291103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5169327E+00 (-0.4736205E-01) number of electron 325.9999904 magnetization augmentation part 9.0230515 magnetization Broyden mixing: rms(total) = 0.73730E+00 rms(broyden)= 0.73695E+00 rms(prec ) = 0.79979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8835 1.8047 0.9415 0.8914 0.8914 0.4517 0.3204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37381.22155745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.52670333 PAW double counting = 34834.08138767 -34165.39085565 entropy T*S EENTRO = 0.02005355 eigenvalues EBANDS = -2602.81145778 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.59782021 eV energy without entropy = -444.61787376 energy(sigma->0) = -444.60450472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2042715E+00 (-0.1022039E+01) number of electron 325.9999927 magnetization augmentation part 9.4861709 magnetization Broyden mixing: rms(total) = 0.71179E+00 rms(broyden)= 0.70625E+00 rms(prec ) = 0.82069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9009 2.1328 0.9459 0.9459 0.7695 0.7695 0.4376 0.3054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37379.85045285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.91956851 PAW double counting = 33867.91586674 -33198.64156804 entropy T*S EENTRO = -0.02042897 eigenvalues EBANDS = -2604.32298319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.80209167 eV energy without entropy = -444.78166270 energy(sigma->0) = -444.79528201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.8164468E+00 (-0.7835928E-01) number of electron 325.9999904 magnetization augmentation part 9.0924677 magnetization Broyden mixing: rms(total) = 0.47667E+00 rms(broyden)= 0.47053E+00 rms(prec ) = 0.50046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8960 2.2441 1.1345 1.1345 0.6197 0.6197 0.6841 0.4245 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37382.47454250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12724957 PAW double counting = 34745.25974315 -34076.09147231 entropy T*S EENTRO = 0.00611703 eigenvalues EBANDS = -2602.01064597 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98564491 eV energy without entropy = -443.99176194 energy(sigma->0) = -443.98768392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.1166418E+00 (-0.1128909E+00) number of electron 325.9999915 magnetization augmentation part 9.2561059 magnetization Broyden mixing: rms(total) = 0.23011E+00 rms(broyden)= 0.22616E+00 rms(prec ) = 0.25829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9533 2.0627 2.0627 0.9108 0.9108 0.7196 0.7196 0.4890 0.4046 0.2995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37382.00248900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29273802 PAW double counting = 34622.62201396 -33953.26825780 entropy T*S EENTRO = -0.06798981 eigenvalues EBANDS = -2602.64292466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86900315 eV energy without entropy = -443.80101334 energy(sigma->0) = -443.84633988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.4205615E-01 (-0.1446875E-01) number of electron 325.9999919 magnetization augmentation part 9.3541620 magnetization Broyden mixing: rms(total) = 0.37081E+00 rms(broyden)= 0.37047E+00 rms(prec ) = 0.42230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9677 2.2630 2.2630 0.8388 0.8388 0.9109 0.8120 0.4911 0.4911 0.4652 0.3031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37375.97333772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10090942 PAW double counting = 34441.40172697 -33771.91844940 entropy T*S EENTRO = -0.04821558 eigenvalues EBANDS = -2608.67159912 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.91105930 eV energy without entropy = -443.86284372 energy(sigma->0) = -443.89498744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.5870267E-01 (-0.6420935E-01) number of electron 325.9999907 magnetization augmentation part 9.1589900 magnetization Broyden mixing: rms(total) = 0.21467E+00 rms(broyden)= 0.21310E+00 rms(prec ) = 0.22704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8840 2.2351 2.2351 0.8410 0.8410 0.9561 0.7981 0.5138 0.5138 0.4472 0.3030 0.0401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37373.17931548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26695049 PAW double counting = 34503.62467712 -33834.15708691 entropy T*S EENTRO = -0.06851830 eigenvalues EBANDS = -2611.53696969 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.85235663 eV energy without entropy = -443.78383833 energy(sigma->0) = -443.82951719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.3227711E-03 (-0.3522690E-02) number of electron 325.9999908 magnetization augmentation part 9.1621758 magnetization Broyden mixing: rms(total) = 0.11894E+00 rms(broyden)= 0.11679E+00 rms(prec ) = 0.13072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9258 2.4071 1.5768 1.5768 0.9402 0.9402 0.9115 0.6840 0.5774 0.5774 0.4221 0.3024 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37374.14732285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30699199 PAW double counting = 34595.11973747 -33925.69118557 entropy T*S EENTRO = -0.03653690 eigenvalues EBANDS = -2610.60226968 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.85267940 eV energy without entropy = -443.81614250 energy(sigma->0) = -443.84050043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.7656551E-02 (-0.4311654E-02) number of electron 325.9999911 magnetization augmentation part 9.2056599 magnetization Broyden mixing: rms(total) = 0.38954E-01 rms(broyden)= 0.38267E-01 rms(prec ) = 0.41899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9871 2.4995 1.9847 1.9847 0.8734 0.8734 0.9709 0.9709 0.6436 0.5598 0.5598 0.4251 0.3024 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37376.09682984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39379588 PAW double counting = 34669.04553853 -33999.62813798 entropy T*S EENTRO = -0.05215186 eigenvalues EBANDS = -2608.72045681 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86033595 eV energy without entropy = -443.80818409 energy(sigma->0) = -443.84295200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.7785892E-02 (-0.1255134E-02) number of electron 325.9999912 magnetization augmentation part 9.2095449 magnetization Broyden mixing: rms(total) = 0.32604E-01 rms(broyden)= 0.32410E-01 rms(prec ) = 0.37083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 2.4684 2.1643 2.1643 0.8510 0.8510 0.9435 0.7294 0.7294 0.6908 0.5736 0.5736 0.4245 0.3025 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37375.11565053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42285565 PAW double counting = 34677.65437595 -34008.23285398 entropy T*S EENTRO = -0.04658969 eigenvalues EBANDS = -2609.74816538 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86812184 eV energy without entropy = -443.82153215 energy(sigma->0) = -443.85259195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.1929904E-02 (-0.3695621E-03) number of electron 325.9999911 magnetization augmentation part 9.1998349 magnetization Broyden mixing: rms(total) = 0.26226E-01 rms(broyden)= 0.25988E-01 rms(prec ) = 0.29284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0404 2.5781 2.3515 2.3515 1.0685 1.0685 0.8903 0.8903 0.8671 0.8671 0.6425 0.5596 0.5596 0.4245 0.3024 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37374.21842916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41048002 PAW double counting = 34677.16496649 -34007.74897523 entropy T*S EENTRO = -0.04062271 eigenvalues EBANDS = -2610.63537728 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87005175 eV energy without entropy = -443.82942903 energy(sigma->0) = -443.85651084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3777361E-02 (-0.6458088E-03) number of electron 325.9999910 magnetization augmentation part 9.1950076 magnetization Broyden mixing: rms(total) = 0.43556E-01 rms(broyden)= 0.43471E-01 rms(prec ) = 0.46996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0384 2.7817 2.3699 2.3699 1.0546 1.0546 0.8694 0.8694 0.9201 0.9201 0.5651 0.5651 0.6815 0.6815 0.4246 0.3025 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37373.35518220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42111224 PAW double counting = 34687.30855190 -34017.90503040 entropy T*S EENTRO = -0.03751228 eigenvalues EBANDS = -2611.50367449 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87382911 eV energy without entropy = -443.83631682 energy(sigma->0) = -443.86132501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.3514449E-03 (-0.8296803E-04) number of electron 325.9999910 magnetization augmentation part 9.1911872 magnetization Broyden mixing: rms(total) = 0.39303E-01 rms(broyden)= 0.39273E-01 rms(prec ) = 0.43183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0570 2.9491 2.2614 2.2614 1.2318 1.2318 0.8944 0.8944 0.9804 0.9804 0.8143 0.8143 0.5590 0.5590 0.6255 0.4245 0.3025 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37372.88380171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42467119 PAW double counting = 34681.53527097 -34012.12633529 entropy T*S EENTRO = -0.04076015 eigenvalues EBANDS = -2611.98113170 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87418055 eV energy without entropy = -443.83342040 energy(sigma->0) = -443.86059384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1071369E-02 (-0.1961465E-03) number of electron 325.9999911 magnetization augmentation part 9.2000333 magnetization Broyden mixing: rms(total) = 0.15356E-01 rms(broyden)= 0.15251E-01 rms(prec ) = 0.16482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0674 3.2309 2.2635 2.2635 1.5581 1.1925 0.9106 0.9106 0.9249 0.9249 0.8051 0.8051 0.7762 0.5599 0.5599 0.6156 0.4245 0.3025 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37372.42510066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41403601 PAW double counting = 34666.56172221 -33997.14288180 entropy T*S EENTRO = -0.04397228 eigenvalues EBANDS = -2612.43696152 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87525192 eV energy without entropy = -443.83127964 energy(sigma->0) = -443.86059449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1859821E-02 (-0.8310627E-04) number of electron 325.9999911 magnetization augmentation part 9.2069918 magnetization Broyden mixing: rms(total) = 0.70247E-02 rms(broyden)= 0.68274E-02 rms(prec ) = 0.79857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1298 3.7246 2.2934 2.2288 2.2288 0.9345 0.9345 0.9288 0.9288 1.1287 1.0085 1.0085 0.7359 0.7359 0.5602 0.5602 0.6136 0.4245 0.3025 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37372.08258727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40913245 PAW double counting = 34660.28784689 -33990.86426065 entropy T*S EENTRO = -0.04617424 eigenvalues EBANDS = -2612.77897504 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87711174 eV energy without entropy = -443.83093750 energy(sigma->0) = -443.86172033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1344704E-02 (-0.1709458E-04) number of electron 325.9999911 magnetization augmentation part 9.2053252 magnetization Broyden mixing: rms(total) = 0.37524E-02 rms(broyden)= 0.37054E-02 rms(prec ) = 0.43392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1926 4.7593 2.6819 1.9057 1.9057 1.6799 1.2137 0.9140 0.9140 0.9472 0.9472 0.8808 0.8808 0.7855 0.7855 0.5600 0.5600 0.6197 0.4245 0.3025 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37371.66221124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40744870 PAW double counting = 34657.49200875 -33988.06839328 entropy T*S EENTRO = -0.04677991 eigenvalues EBANDS = -2613.19843559 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87845645 eV energy without entropy = -443.83167654 energy(sigma->0) = -443.86286314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.6575233E-03 (-0.9022734E-05) number of electron 325.9999911 magnetization augmentation part 9.2051064 magnetization Broyden mixing: rms(total) = 0.31877E-02 rms(broyden)= 0.31811E-02 rms(prec ) = 0.36058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2263 5.2598 2.7919 2.1425 2.1425 1.7857 0.9181 0.9181 0.9139 0.9139 1.1384 0.9559 0.9559 0.7845 0.7845 0.5600 0.5600 0.3025 0.4245 0.7014 0.6124 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37371.37724613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40395032 PAW double counting = 34657.93585122 -33988.51309066 entropy T*S EENTRO = -0.04676410 eigenvalues EBANDS = -2613.47972075 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87911397 eV energy without entropy = -443.83234987 energy(sigma->0) = -443.86352594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1528 total energy-change (2. order) :-0.1886487E-03 (-0.3409512E-05) number of electron 325.9999911 magnetization augmentation part 9.2047510 magnetization Broyden mixing: rms(total) = 0.19303E-02 rms(broyden)= 0.19220E-02 rms(prec ) = 0.20550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 6.0262 2.7601 2.2906 2.2906 1.5105 1.5105 0.9342 0.9342 0.9222 0.9222 1.0197 0.8778 0.8778 0.3025 0.4245 0.5600 0.5600 0.7876 0.7876 0.6181 0.6971 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37371.23566638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40175395 PAW double counting = 34657.74421131 -33988.32056191 entropy T*S EENTRO = -0.04633282 eigenvalues EBANDS = -2613.62061290 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87930262 eV energy without entropy = -443.83296980 energy(sigma->0) = -443.86385835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.1341194E-03 (-0.4011079E-05) number of electron 325.9999911 magnetization augmentation part 9.2049462 magnetization Broyden mixing: rms(total) = 0.25490E-02 rms(broyden)= 0.25328E-02 rms(prec ) = 0.28041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 6.6925 2.7724 2.0495 2.0495 1.9244 1.9244 0.9300 0.9300 0.9175 0.9175 0.8856 0.8856 0.9442 0.9442 0.3025 0.4245 0.5599 0.5599 0.7594 0.7594 0.7141 0.6148 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37371.17003312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40204014 PAW double counting = 34657.57270527 -33988.14853331 entropy T*S EENTRO = -0.04693135 eigenvalues EBANDS = -2613.68659051 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87943674 eV energy without entropy = -443.83250539 energy(sigma->0) = -443.86379296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.7088947E-04 (-0.3680697E-05) number of electron 325.9999911 magnetization augmentation part 9.2032142 magnetization Broyden mixing: rms(total) = 0.22773E-02 rms(broyden)= 0.22604E-02 rms(prec ) = 0.25721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 6.9380 2.9518 2.3697 2.2048 2.2048 0.9345 0.9345 0.9178 0.9178 1.1536 1.1536 0.9785 0.9785 0.9717 0.9717 0.7623 0.7623 0.5600 0.5600 0.4245 0.3025 0.6180 0.6375 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37371.12729872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40300317 PAW double counting = 34659.45298193 -33990.02961885 entropy T*S EENTRO = -0.04649794 eigenvalues EBANDS = -2613.72998334 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87950763 eV energy without entropy = -443.83300968 energy(sigma->0) = -443.86400831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.3315312E-04 (-0.2433342E-05) number of electron 325.9999911 magnetization augmentation part 9.2047848 magnetization Broyden mixing: rms(total) = 0.17107E-02 rms(broyden)= 0.16986E-02 rms(prec ) = 0.19033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 7.1396 3.0847 2.6107 2.1225 2.1225 1.4548 0.9379 0.9379 0.9216 0.9216 1.0737 1.0737 1.0483 1.0483 0.8405 0.8405 0.7323 0.7323 0.5600 0.5600 0.3025 0.4245 0.6195 0.6612 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37371.14494028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40307629 PAW double counting = 34659.65948946 -33990.23661871 entropy T*S EENTRO = -0.04665774 eigenvalues EBANDS = -2613.71179593 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87954078 eV energy without entropy = -443.83288304 energy(sigma->0) = -443.86398820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2317171E-04 (-0.9530856E-06) number of electron 325.9999911 magnetization augmentation part 9.2038162 magnetization Broyden mixing: rms(total) = 0.63580E-03 rms(broyden)= 0.62767E-03 rms(prec ) = 0.72170E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 7.4550 3.3728 2.5689 2.1943 2.1943 1.5717 1.5717 1.1452 1.1452 0.9359 0.9359 0.9257 0.9257 0.9879 0.8359 0.8359 0.3025 0.5600 0.5600 0.4245 0.7783 0.7783 0.7913 0.6168 0.6168 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37371.11916326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40363633 PAW double counting = 34660.26639029 -33990.84399900 entropy T*S EENTRO = -0.04657593 eigenvalues EBANDS = -2613.73775850 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87956395 eV energy without entropy = -443.83298802 energy(sigma->0) = -443.86403864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1900732E-04 (-0.4657933E-06) number of electron 325.9999911 magnetization augmentation part 9.2035178 magnetization Broyden mixing: rms(total) = 0.13237E-02 rms(broyden)= 0.13213E-02 rms(prec ) = 0.14977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 7.4919 3.6332 2.5703 2.2418 2.1253 2.1253 1.1773 1.1773 1.1872 0.9376 0.9376 0.9263 0.9263 1.0253 0.8024 0.8024 0.8458 0.8458 0.3025 0.5600 0.5600 0.4245 0.6967 0.6967 0.6211 0.6846 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37371.09870265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40357397 PAW double counting = 34660.40177942 -33990.97962919 entropy T*S EENTRO = -0.04646797 eigenvalues EBANDS = -2613.75804268 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87958296 eV energy without entropy = -443.83311499 energy(sigma->0) = -443.86409364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.7423740E-05 (-0.3197685E-06) number of electron 325.9999911 magnetization augmentation part 9.2035178 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.31603192 -Hartree energ DENC = -37371.08897706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40325868 PAW double counting = 34659.94830423 -33990.52589648 entropy T*S EENTRO = -0.04660280 eigenvalues EBANDS = -2613.76758309 atomic energy EATOM = 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0.107E+02 -.174E+02 -.432E+02 -.216E-03 0.396E-03 -.835E-03 0.185E+03 -.744E+03 0.437E+02 -.223E+03 0.755E+03 -.355E+02 0.388E+02 -.117E+02 -.830E+01 -.139E-03 0.842E-03 0.233E-03 0.932E+02 -.874E+03 -.130E+03 -.103E+03 0.935E+03 0.145E+03 0.821E+01 -.540E+02 -.131E+02 0.120E-03 -.480E-03 -.499E-03 -.156E+03 -.813E+03 0.210E+03 0.159E+03 0.818E+03 -.213E+03 -.253E+01 -.578E+01 0.291E+01 -.400E-03 0.119E-03 0.120E-02 ----------------------------------------------------------------------------------------------- -.727E+02 0.590E+02 0.242E+02 -.853E-13 0.102E-11 0.853E-13 0.727E+02 -.590E+02 -.241E+02 -.305E-02 -.635E-03 0.901E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50053 7.77649 0.68297 0.005655 -0.003202 0.001637 6.50497 9.75311 4.81988 -0.016079 0.029554 0.003195 0.75316 7.77513 2.09185 0.004537 -0.004561 0.005494 0.75533 9.70319 3.44502 0.000285 0.017751 0.011476 6.55626 13.70568 4.73474 0.025966 -0.005464 -0.019038 0.80031 13.61486 3.33555 -0.144628 -0.043264 -0.101089 6.51346 11.61778 0.69635 -0.014045 -0.003385 0.034449 6.47556 5.80674 4.79223 0.003881 0.003723 0.002336 0.76498 11.61084 2.09551 -0.041996 0.015126 -0.053739 0.72709 5.78770 3.40165 0.002230 0.000922 0.002805 2.57295 16.67776 5.66760 0.048201 0.107414 -0.090517 6.50397 7.79202 6.11761 0.003558 -0.011843 0.002243 6.50596 9.71186 10.17616 0.015167 0.061946 -0.005439 0.75723 7.80326 7.51827 0.005386 0.019732 0.013535 0.76199 9.78657 8.80287 0.001816 -0.027876 0.001599 6.50814 13.62027 10.27549 0.090047 0.017297 0.069025 0.77868 13.72784 8.91816 -0.021135 -0.090329 0.102937 6.51373 11.75139 6.09907 0.001135 0.008926 -0.009999 6.47514 5.78613 10.21688 0.006216 -0.004186 -0.007670 0.75958 11.78879 7.51927 -0.002210 -0.028030 -0.056608 0.72868 5.80690 8.83113 0.003464 0.017140 -0.013805 2.66929 7.77645 0.68316 -0.006789 -0.012869 -0.005945 2.67114 9.76230 4.81945 0.013864 0.001110 0.011954 4.58476 7.77432 2.09063 -0.002479 0.017011 0.016083 4.58908 9.70206 3.44549 -0.000083 0.039622 0.004765 2.71727 13.66810 4.69859 -0.033667 0.362070 0.207605 4.63816 13.63010 3.34091 0.134498 0.014380 -0.058295 2.68181 11.60545 0.71538 0.029183 -0.031468 0.045192 2.64391 5.80186 4.79006 0.002510 0.019953 0.010444 4.60192 11.61759 2.10198 0.052176 0.011776 -0.050258 4.56016 5.78999 3.40206 0.001029 -0.008967 0.003473 2.67107 7.79220 6.11419 -0.000374 0.002939 -0.012957 2.67729 9.71469 10.18118 -0.016374 0.002365 -0.013563 4.58660 7.79821 7.51657 -0.004538 -0.002156 -0.004912 4.58993 9.77300 8.80309 -0.002783 0.008467 -0.016010 2.67278 13.59367 10.30947 -0.008075 -0.032847 0.029618 4.56672 13.67859 8.92321 0.094995 -0.123225 0.068026 2.67395 11.76594 6.09811 -0.004236 -0.220979 0.066523 2.64433 5.78506 10.21731 -0.004127 -0.000157 0.000918 4.59279 11.76561 7.50631 0.000416 -0.054667 -0.012097 4.55975 5.80472 8.82999 -0.003215 0.004721 -0.007620 4.62286 16.70431 8.02611 -0.077160 0.697706 -0.417223 2.72495 15.02161 5.64171 -0.119464 0.175729 -0.198135 0.85250 14.93147 2.29419 0.032990 0.007515 0.027391 2.55933 4.50519 5.86554 0.001339 0.008600 -0.004180 0.64105 4.47988 2.33999 -0.000538 -0.002155 0.000925 2.77734 14.90494 0.50896 0.055107 0.054656 0.003111 0.98976 15.17198 8.14534 -0.060785 -0.147692 0.076163 2.55775 4.48087 0.44566 0.000625 -0.005669 -0.001230 0.64348 4.52108 7.74282 0.001420 0.001751 0.007459 6.54503 15.04005 5.70220 -0.151461 -0.186557 0.045163 4.70667 14.93741 2.28975 0.010914 -0.039318 0.071284 6.38948 4.51116 5.86840 0.000792 -0.005640 -0.002853 4.47490 4.48329 2.33943 -0.000880 -0.011735 0.001157 6.60205 14.92955 0.48902 0.017175 0.016739 -0.062488 4.56552 15.06674 8.05937 -0.047357 0.018634 -0.042914 6.39024 4.48198 0.44492 -0.002977 -0.008690 0.001142 4.47430 4.51639 7.74517 0.003258 -0.001305 0.003930 0.08902 15.03069 1.63978 -0.020825 -0.011186 0.005728 7.15054 4.42378 6.51928 0.002565 -0.001434 0.000364 1.40002 4.38781 1.68913 0.002735 -0.002175 -0.000515 2.01240 15.03993 1.15011 -0.061515 0.009162 0.041664 0.21952 15.74579 7.98092 -0.125911 0.239729 -0.084388 7.14886 4.39024 1.09640 0.002918 -0.002697 0.001397 1.40564 4.42909 7.09373 0.001071 0.000236 0.002232 7.20298 15.75918 5.62475 0.104609 0.195198 -0.044260 3.93189 15.04220 1.65108 -0.026284 0.021280 -0.020534 3.31972 4.41621 6.51681 0.000958 0.003992 -0.002214 5.23327 4.39140 1.68797 0.004575 -0.003669 -0.002067 5.83702 15.05151 1.13920 -0.011947 -0.017691 0.000865 3.31659 4.38973 1.09673 0.004562 -0.002885 0.002743 5.23587 4.42699 7.09499 0.003131 -0.000855 0.000094 3.32432 18.94723 7.11802 1.119512 -5.784601 -1.787192 3.57633 17.35528 6.85015 0.292140 -0.596842 -0.414573 6.17106 17.08570 7.80678 -0.093996 -0.106124 0.056074 2.78229 17.19856 4.16910 -0.088969 -0.209704 0.318327 4.27330 17.22881 9.50135 0.021030 -0.150847 -0.263976 0.97458 16.93680 5.94977 0.657926 -0.088347 -0.147684 3.17764 19.76857 7.34780 -1.571192 6.937949 2.340665 4.58956 18.90893 5.50696 -0.099472 -1.075530 0.312776 ----------------------------------------------------------------------------------- total drift: 0.006905 0.015551 0.007097 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.8795903833 eV energy without entropy= -443.8329875822 energy(sigma->0) = -443.86405612 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.925 0.061 1.709 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.705 0.920 0.167 1.792 6 0.711 0.925 0.153 1.788 7 0.727 0.933 0.058 1.717 8 0.706 0.915 0.149 1.770 9 0.726 0.937 0.059 1.723 10 0.706 0.916 0.149 1.771 11 0.621 0.921 0.452 1.994 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.726 0.923 0.057 1.705 15 0.724 0.920 0.060 1.703 16 0.711 0.920 0.151 1.782 17 0.706 0.924 0.165 1.795 18 0.726 0.918 0.055 1.699 19 0.706 0.917 0.149 1.773 20 0.727 0.914 0.055 1.695 21 0.706 0.914 0.149 1.769 22 0.725 0.925 0.057 1.706 23 0.723 0.923 0.060 1.706 24 0.725 0.925 0.057 1.707 25 0.723 0.930 0.062 1.716 26 0.705 0.921 0.169 1.796 27 0.711 0.921 0.152 1.784 28 0.726 0.941 0.060 1.727 29 0.706 0.914 0.148 1.769 30 0.726 0.935 0.058 1.719 31 0.706 0.917 0.149 1.772 32 0.725 0.924 0.057 1.706 33 0.723 0.931 0.062 1.717 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.932 0.155 1.798 37 0.704 0.924 0.174 1.802 38 0.726 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.623 0.940 0.474 2.037 43 1.239 2.957 0.005 4.201 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.939 0.009 4.195 48 1.248 2.939 0.010 4.198 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.947 0.010 4.201 52 1.247 2.936 0.009 4.193 53 1.247 2.933 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.238 2.973 0.005 4.216 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.136 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 0.144 63 0.148 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 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 0.171 0.012 0.001 0.184 74 0.999 2.082 0.006 3.087 75 1.473 3.750 0.005 5.228 76 1.475 3.743 0.006 5.225 77 1.475 3.745 0.006 5.225 78 1.472 3.746 0.005 5.222 79 1.471 3.806 0.011 5.287 80 1.495 3.568 0.000 5.064 -------------------------------------------------- tot 61.87 110.35 4.99 177.21 total amount of memory used by VASP MPI-rank0 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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): 809.031 User time (sec): 807.056 System time (sec): 1.976 Elapsed time (sec): 809.171 Maximum memory used (kb): 1584584. Average memory used (kb): N/A Minor page faults: 186220 Major page faults: 0 Voluntary context switches: 8942