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 09:55:20 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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.36 5 2.37 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.345 0.656 0.520- 76 1.62 43 1.70 74 1.72 78 1.73 80 1.74 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.389 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.41 17 0.104 0.543 0.821- 48 1.60 20 2.39 16 2.39 36 2.40 18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.39 21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.350 0.308 0.062- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.349 0.540 0.436- 43 1.64 6 2.36 38 2.37 27 2.37 27 0.606 0.543 0.314- 52 1.68 26 2.37 5 2.38 30 2.40 28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38 30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.40 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38 33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.600 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.818- 56 1.63 40 2.39 36 2.39 16 2.41 38 0.352 0.463 0.560- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.593 0.663 0.742- 75 1.59 77 1.60 56 1.66 74 1.68 43 0.320 0.589 0.531- 26 1.64 11 1.70 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.02 36 1.67 48 0.109 0.604 0.781- 63 1.02 17 1.60 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.875 0.591 0.541- 66 0.99 5 1.64 52 0.618 0.591 0.208- 67 1.01 27 1.68 53 0.835 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.596 0.597 0.743- 37 1.63 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.02 63 0.108 0.627 0.706- 48 1.02 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.954 0.622 0.537- 51 0.99 67 0.515 0.596 0.150- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.175 0.156- 54 1.00 70 0.763 0.594 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.442 0.753 0.647- 79 0.94 74 0.453 0.688 0.638- 42 1.68 11 1.72 75 0.790 0.681 0.722- 42 1.59 76 0.271 0.683 0.394- 11 1.62 77 0.540 0.680 0.878- 42 1.60 78 0.141 0.663 0.587- 11 1.73 79 0.437 0.790 0.662- 73 0.94 80 0.550 0.658 0.453- 11 1.74 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) 0.849589210 0.308096900 0.062281580 0.850295890 0.385399560 0.444211450 0.099525280 0.307753790 0.192301950 0.099797010 0.383670310 0.317597030 0.860705570 0.543167500 0.439673300 0.102978230 0.537725550 0.304500670 0.846747690 0.459291900 0.066786890 0.845987550 0.230157230 0.442252730 0.099277890 0.458698980 0.191854570 0.095701080 0.229354490 0.313596420 0.344731820 0.656060440 0.520354720 0.850356210 0.308394940 0.565142180 0.849402680 0.384877660 0.938930330 0.099899630 0.309805270 0.694903360 0.100840900 0.388521050 0.813239400 0.852910650 0.537746840 0.950785700 0.104459780 0.542655740 0.820739030 0.851575160 0.464513350 0.560007620 0.845977460 0.229395220 0.942472290 0.101491200 0.466714290 0.690207930 0.096161170 0.230645890 0.814928380 0.349711900 0.308137580 0.062451450 0.350420320 0.384647470 0.443350450 0.599742600 0.308375430 0.192335950 0.600823040 0.384408290 0.317839590 0.348853060 0.539828430 0.435654530 0.606448100 0.543367010 0.314262510 0.354678110 0.459018580 0.069260310 0.345497790 0.229746200 0.442141500 0.602311750 0.462080240 0.201008980 0.595802120 0.229931100 0.313892460 0.349070960 0.307882430 0.564879170 0.351709720 0.385031380 0.939592300 0.599563300 0.308846570 0.693502030 0.600462370 0.387024110 0.811854620 0.354545190 0.537227630 0.953687970 0.601141980 0.541741060 0.818418910 0.351590320 0.463074610 0.560397270 0.346206010 0.229429350 0.942660210 0.601600400 0.465125130 0.690355100 0.595994300 0.230142930 0.814613270 0.593157220 0.662674780 0.741756910 0.319776140 0.589448640 0.530588880 0.113221860 0.589665670 0.208233650 0.334857260 0.178109620 0.540198640 0.084583420 0.177589850 0.215940820 0.363698160 0.589692440 0.046745650 0.109415250 0.603703700 0.781356890 0.334924000 0.177939450 0.041045260 0.085115570 0.180140150 0.713808090 0.874638860 0.591071150 0.541107720 0.618117020 0.591359440 0.207941410 0.834584640 0.178672520 0.540701470 0.585063400 0.178273090 0.215907260 0.861985810 0.590335620 0.043572210 0.595556610 0.597232950 0.742721350 0.834905010 0.177908870 0.040864370 0.584779520 0.179363560 0.714258510 0.013178500 0.594469160 0.148550150 0.933728560 0.175399380 0.600903270 0.183553280 0.174043610 0.155811850 0.263433950 0.594243610 0.107153080 0.108420280 0.627493940 0.705681760 0.933874380 0.174257390 0.100989890 0.184603680 0.176254570 0.654040240 0.954408930 0.621612220 0.536858570 0.515461930 0.595883490 0.150281080 0.433800440 0.174773190 0.600506850 0.684051130 0.174621430 0.155812690 0.763325480 0.594369190 0.105736910 0.433934090 0.174422080 0.101165310 0.684089610 0.175825860 0.654227760 0.441581630 0.752985680 0.646825070 0.453479680 0.688084360 0.637914420 0.789736730 0.680892460 0.721836380 0.271130750 0.682794620 0.394381500 0.539683220 0.680223650 0.877985050 0.140692430 0.662825290 0.587412680 0.436844150 0.789645840 0.661904750 0.550064740 0.658419390 0.452596880 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) 0.84958921 0.30809690 0.06228158 0.85029589 0.38539956 0.44421145 0.09952528 0.30775379 0.19230195 0.09979701 0.38367031 0.31759703 0.86070557 0.54316750 0.43967330 0.10297823 0.53772555 0.30450067 0.84674769 0.45929190 0.06678689 0.84598755 0.23015723 0.44225273 0.09927789 0.45869898 0.19185457 0.09570108 0.22935449 0.31359642 0.34473182 0.65606044 0.52035472 0.85035621 0.30839494 0.56514218 0.84940268 0.38487766 0.93893033 0.09989963 0.30980527 0.69490336 0.10084090 0.38852105 0.81323940 0.85291065 0.53774684 0.95078570 0.10445978 0.54265574 0.82073903 0.85157516 0.46451335 0.56000762 0.84597746 0.22939522 0.94247229 0.10149120 0.46671429 0.69020793 0.09616117 0.23064589 0.81492838 0.34971190 0.30813758 0.06245145 0.35042032 0.38464747 0.44335045 0.59974260 0.30837543 0.19233595 0.60082304 0.38440829 0.31783959 0.34885306 0.53982843 0.43565453 0.60644810 0.54336701 0.31426251 0.35467811 0.45901858 0.06926031 0.34549779 0.22974620 0.44214150 0.60231175 0.46208024 0.20100898 0.59580212 0.22993110 0.31389246 0.34907096 0.30788243 0.56487917 0.35170972 0.38503138 0.93959230 0.59956330 0.30884657 0.69350203 0.60046237 0.38702411 0.81185462 0.35454519 0.53722763 0.95368797 0.60114198 0.54174106 0.81841891 0.35159032 0.46307461 0.56039727 0.34620601 0.22942935 0.94266021 0.60160040 0.46512513 0.69035510 0.59599430 0.23014293 0.81461327 0.59315722 0.66267478 0.74175691 0.31977614 0.58944864 0.53058888 0.11322186 0.58966567 0.20823365 0.33485726 0.17810962 0.54019864 0.08458342 0.17758985 0.21594082 0.36369816 0.58969244 0.04674565 0.10941525 0.60370370 0.78135689 0.33492400 0.17793945 0.04104526 0.08511557 0.18014015 0.71380809 0.87463886 0.59107115 0.54110772 0.61811702 0.59135944 0.20794141 0.83458464 0.17867252 0.54070147 0.58506340 0.17827309 0.21590726 0.86198581 0.59033562 0.04357221 0.59555661 0.59723295 0.74272135 0.83490501 0.17790887 0.04086437 0.58477952 0.17936356 0.71425851 0.01317850 0.59446916 0.14855015 0.93372856 0.17539938 0.60090327 0.18355328 0.17404361 0.15581185 0.26343395 0.59424361 0.10715308 0.10842028 0.62749394 0.70568176 0.93387438 0.17425739 0.10098989 0.18460368 0.17625457 0.65404024 0.95440893 0.62161222 0.53685857 0.51546193 0.59588349 0.15028108 0.43380044 0.17477319 0.60050685 0.68405113 0.17462143 0.15581269 0.76332548 0.59436919 0.10573691 0.43393409 0.17442208 0.10116531 0.68408961 0.17582586 0.65422776 0.44158163 0.75298568 0.64682507 0.45347968 0.68808436 0.63791442 0.78973673 0.68089246 0.72183638 0.27113075 0.68279462 0.39438150 0.53968322 0.68022365 0.87798505 0.14069243 0.66282529 0.58741268 0.43684415 0.78964584 0.66190475 0.55006474 0.65841939 0.45259688 position of ions in cartesian coordinates (Angst): 6.51048708 7.80292371 0.67496168 6.51590243 9.76070634 4.81403498 0.76267217 7.79423404 2.08402623 0.76475447 9.71691101 3.44188159 6.59567285 13.75636874 4.76485387 0.78913247 13.61854482 3.29995293 6.48871222 11.63211852 0.72378689 6.48288719 5.82900804 4.79280782 0.76077640 11.61710211 2.07917786 0.73336695 5.80867768 3.39852594 2.64171441 16.61551792 5.63921939 6.51636467 7.81047193 6.12459274 6.50905768 9.74748859 10.17543211 0.76554085 7.84619023 7.53084839 0.77275390 9.83976182 8.81328682 6.53593960 13.61908402 10.30391184 0.80048574 13.74340780 8.89456226 6.52570561 11.76435800 6.06894818 6.48280987 5.80970922 10.21381725 0.77773721 11.82009945 7.47996279 0.73689266 5.84138394 8.83159074 2.67987726 7.80395398 0.67680260 2.68530595 9.74165875 4.80470410 4.59588752 7.80997782 2.08439470 4.60416704 9.73560123 3.44451028 2.67329588 13.67180278 4.72130141 4.64727244 13.76142157 3.40574453 2.71793382 11.62519636 0.75059199 2.64758411 5.81859821 4.79160239 4.61557517 11.70273657 2.17838658 4.56569123 5.82328102 3.40173420 2.67496567 7.79749200 6.12174243 2.69518676 9.75138174 10.18260605 4.59451352 7.82191000 7.51566181 4.60140319 9.80185001 8.79827960 2.71691525 13.60593440 10.33536449 4.60661111 13.72024243 8.86941852 2.69427178 11.72792019 6.07317092 2.65301128 5.81057360 10.21585379 4.61012403 11.77985207 7.48155771 4.56716392 5.82864587 8.82817581 4.54542309 16.78303401 8.03861249 2.45047654 14.92849415 5.75012965 0.86763044 14.93399069 2.25668221 2.56604467 4.51083986 5.85427311 0.64817121 4.49767606 2.34020681 2.78705537 14.93466867 0.50659476 0.83846000 15.28952065 8.46776777 2.56655610 4.50653010 0.44481815 0.65224912 4.56226547 7.73572386 6.70244505 14.96958616 5.86412505 4.73669254 14.97688745 2.25351512 6.39550555 4.52509598 5.85972241 4.48339934 4.51497993 2.33984311 6.60548346 14.95095798 0.47220337 4.56380986 15.12564114 8.04906438 6.39796058 4.50575562 0.44285780 4.48122394 4.54259739 7.74060518 0.10098816 15.05564484 1.60987660 7.15525533 4.44219978 6.51214497 1.40658714 4.40786328 1.68857353 2.01872070 15.04993252 1.16124579 0.83083545 15.89203702 7.64765671 7.15637276 4.41327751 1.09445370 1.41463646 4.46385849 7.08800413 7.31373107 15.74307541 5.81807591 3.95003632 15.09146444 1.62863514 3.32425615 4.42634076 6.50784887 5.24195221 4.42249726 1.68858263 5.84943949 15.05311298 1.14589839 3.32528033 4.41744848 1.09635477 5.24224709 4.45300090 7.09003633 3.38388419 19.07026593 7.00981146 3.47506014 17.42656212 6.91324443 6.05183154 17.24441862 7.82272853 2.07770205 17.29259311 4.27401485 4.13564648 17.22748020 9.51495226 1.07814016 16.78684586 6.36594394 3.34758041 19.99872847 7.17323387 4.21520111 16.67526116 4.90491006 -------------------------------------------------------------------------------------------------------- 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 810240. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9225. 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 2371 Maximum index for augmentation-charges 4213 (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) : 0.2098403E+04 (-0.1161236E+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 = 24253.74037715 -Hartree energ DENC = -38426.79424575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38193947 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00140729 eigenvalues EBANDS = -539.01408233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.40274872 eV energy without entropy = 2098.40134144 energy(sigma->0) = 2098.40227963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2240451E+04 (-0.2150935E+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 = 24253.74037715 -Hartree energ DENC = -38426.79424575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38193947 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02093983 eigenvalues EBANDS = -2779.48430776 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.04794417 eV energy without entropy = -142.06888400 energy(sigma->0) = -142.05492411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3240645E+03 (-0.3206515E+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 = 24253.74037715 -Hartree energ DENC = -38426.79424575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38193947 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01473859 eigenvalues EBANDS = -3103.51317010 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.11248493 eV energy without entropy = -466.09774634 energy(sigma->0) = -466.10757207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1284612E+02 (-0.1279791E+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 = 24253.74037715 -Hartree energ DENC = -38426.79424575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38193947 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01528490 eigenvalues EBANDS = -3116.35874333 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.95860447 eV energy without entropy = -478.94331956 energy(sigma->0) = -478.95350950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4463268E+00 (-0.4460940E+00) number of electron 325.9999952 magnetization augmentation part 12.2094950 magnetization Broyden mixing: rms(total) = 0.42738E+01 rms(broyden)= 0.42705E+01 rms(prec ) = 0.44583E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38426.79424575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38193947 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01530342 eigenvalues EBANDS = -3116.80505161 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.40493127 eV energy without entropy = -479.38962785 energy(sigma->0) = -479.39983013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3209129E+02 (-0.1433271E+02) number of electron 325.9999964 magnetization augmentation part 9.4396368 magnetization Broyden mixing: rms(total) = 0.27037E+01 rms(broyden)= 0.27018E+01 rms(prec ) = 0.27627E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9094 0.9094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38832.25706096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.61974335 PAW double counting = 19904.33715465 -19235.37338410 entropy T*S EENTRO = 0.00743528 eigenvalues EBANDS = -2699.26978040 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.31364080 eV energy without entropy = -447.32107609 energy(sigma->0) = -447.31611923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1235916E+01 (-0.6518818E+01) number of electron 325.9999977 magnetization augmentation part 9.1210663 magnetization Broyden mixing: rms(total) = 0.13544E+01 rms(broyden)= 0.13526E+01 rms(prec ) = 0.14216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0007 1.2052 0.7962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38885.64400493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.61301805 PAW double counting = 26883.66210233 -26214.72100993 entropy T*S EENTRO = -0.00924773 eigenvalues EBANDS = -2651.07266546 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.54955631 eV energy without entropy = -448.54030858 energy(sigma->0) = -448.54647374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2520 total energy-change (2. order) : 0.1995152E+01 (-0.7669159E+00) number of electron 325.9999966 magnetization augmentation part 9.0145811 magnetization Broyden mixing: rms(total) = 0.99668E+00 rms(broyden)= 0.99414E+00 rms(prec ) = 0.10765E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0219 1.2841 1.2841 0.4974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38895.10605116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.24577120 PAW double counting = 30865.90235330 -30196.59900361 entropy T*S EENTRO = 0.02161215 eigenvalues EBANDS = -2642.64133761 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.55440436 eV energy without entropy = -446.57601651 energy(sigma->0) = -446.56160841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1917657E+00 (-0.2001382E+01) number of electron 325.9999975 magnetization augmentation part 9.4264782 magnetization Broyden mixing: rms(total) = 0.55405E+00 rms(broyden)= 0.54979E+00 rms(prec ) = 0.63855E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 2.2481 0.9680 0.9680 0.4153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38911.25950012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.51442303 PAW double counting = 32916.50155613 -32247.00125855 entropy T*S EENTRO = -0.00868556 eigenvalues EBANDS = -2628.11495634 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.74617004 eV energy without entropy = -446.73748448 energy(sigma->0) = -446.74327485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.8924965E+00 (-0.9514373E-01) number of electron 325.9999966 magnetization augmentation part 9.1912206 magnetization Broyden mixing: rms(total) = 0.33301E+00 rms(broyden)= 0.33004E+00 rms(prec ) = 0.36855E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1252 2.3001 1.0632 1.0632 0.8182 0.3814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38943.13545083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66039331 PAW double counting = 35074.31363290 -34405.07005231 entropy T*S EENTRO = -0.04120983 eigenvalues EBANDS = -2598.20323811 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.85367351 eV energy without entropy = -445.81246368 energy(sigma->0) = -445.83993690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1955533E-01 (-0.1824786E+00) number of electron 325.9999975 magnetization augmentation part 9.3110776 magnetization Broyden mixing: rms(total) = 0.32342E+00 rms(broyden)= 0.32087E+00 rms(prec ) = 0.37657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0746 2.2817 1.4126 0.9536 0.9536 0.5043 0.3418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38947.47464965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04349696 PAW double counting = 35107.21040239 -34437.91745410 entropy T*S EENTRO = -0.03105092 eigenvalues EBANDS = -2594.32622487 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87322884 eV energy without entropy = -445.84217792 energy(sigma->0) = -445.86287853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.3774163E-01 (-0.1366461E+00) number of electron 325.9999968 magnetization augmentation part 9.1490228 magnetization Broyden mixing: rms(total) = 0.25264E+00 rms(broyden)= 0.24998E+00 rms(prec ) = 0.28211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1571 2.2403 2.2403 0.9274 0.9274 0.9397 0.4994 0.3253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38946.17816533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16614586 PAW double counting = 35044.45966031 -34375.13370525 entropy T*S EENTRO = -0.05087907 eigenvalues EBANDS = -2595.72079509 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.83548721 eV energy without entropy = -445.78460814 energy(sigma->0) = -445.81852752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.3043168E-01 (-0.1128897E+00) number of electron 325.9999975 magnetization augmentation part 9.3138204 magnetization Broyden mixing: rms(total) = 0.31593E+00 rms(broyden)= 0.31395E+00 rms(prec ) = 0.36476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 2.4176 2.4176 0.9161 0.9161 0.8201 0.8201 0.4483 0.3058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38944.91790464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01031376 PAW double counting = 34763.85544027 -34094.40203578 entropy T*S EENTRO = -0.03880892 eigenvalues EBANDS = -2596.99517494 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86591888 eV energy without entropy = -445.82710996 energy(sigma->0) = -445.85298258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.6548676E-01 (-0.3813636E-01) number of electron 325.9999970 magnetization augmentation part 9.2237661 magnetization Broyden mixing: rms(total) = 0.34034E-01 rms(broyden)= 0.27607E-01 rms(prec ) = 0.32373E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 2.5213 2.5213 1.1739 0.8877 0.8877 0.8141 0.8141 0.4289 0.3006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38944.21067853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09422680 PAW double counting = 34707.80769088 -34038.34741608 entropy T*S EENTRO = -0.07011268 eigenvalues EBANDS = -2597.69639387 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80043213 eV energy without entropy = -445.73031944 energy(sigma->0) = -445.77706123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1882621E-01 (-0.4891838E-02) number of electron 325.9999969 magnetization augmentation part 9.1954737 magnetization Broyden mixing: rms(total) = 0.13808E+00 rms(broyden)= 0.13744E+00 rms(prec ) = 0.15802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1064 2.5887 2.5887 1.2440 0.9023 0.9023 0.7864 0.7864 0.4805 0.4805 0.3045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38944.02959922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13998773 PAW double counting = 34687.49594993 -34018.02088477 entropy T*S EENTRO = -0.06483009 eigenvalues EBANDS = -2597.96213329 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81925833 eV energy without entropy = -445.75442825 energy(sigma->0) = -445.79764830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.1099336E-01 (-0.2420182E-02) number of electron 325.9999970 magnetization augmentation part 9.2240136 magnetization Broyden mixing: rms(total) = 0.35482E-01 rms(broyden)= 0.35041E-01 rms(prec ) = 0.40239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1067 2.8583 2.4366 1.3155 0.9809 0.9809 0.9351 0.6991 0.6991 0.5346 0.4310 0.3031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38944.17074657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14492378 PAW double counting = 34662.58448144 -33993.10214361 entropy T*S EENTRO = -0.07214255 eigenvalues EBANDS = -2597.81488882 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80826497 eV energy without entropy = -445.73612243 energy(sigma->0) = -445.78421746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2410011E-02 (-0.2942799E-03) number of electron 325.9999971 magnetization augmentation part 9.2285937 magnetization Broyden mixing: rms(total) = 0.13343E-01 rms(broyden)= 0.13097E-01 rms(prec ) = 0.16070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1476 2.9026 2.3062 2.3062 0.9234 0.9234 0.8467 0.8467 0.7195 0.7195 0.5296 0.4436 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38944.26662522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16967759 PAW double counting = 34651.55906550 -33982.07671182 entropy T*S EENTRO = -0.07309242 eigenvalues EBANDS = -2597.74523998 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81067499 eV energy without entropy = -445.73758257 energy(sigma->0) = -445.78631085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3209410E-02 (-0.1781398E-03) number of electron 325.9999971 magnetization augmentation part 9.2359951 magnetization Broyden mixing: rms(total) = 0.24273E-01 rms(broyden)= 0.24056E-01 rms(prec ) = 0.28368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1838 3.2425 2.3549 2.3549 0.9286 0.9286 1.0970 0.8405 0.8405 0.8951 0.5993 0.5601 0.4443 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38944.44888996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19582551 PAW double counting = 34661.51055844 -33992.03903427 entropy T*S EENTRO = -0.07408608 eigenvalues EBANDS = -2597.58050940 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81388440 eV energy without entropy = -445.73979832 energy(sigma->0) = -445.78918904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1729411E-02 (-0.6530782E-04) number of electron 325.9999971 magnetization augmentation part 9.2337256 magnetization Broyden mixing: rms(total) = 0.11569E-01 rms(broyden)= 0.11560E-01 rms(prec ) = 0.13797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 3.3303 2.4116 2.4116 1.4714 0.9527 0.9527 1.0437 0.8202 0.8202 0.8136 0.6192 0.5341 0.4447 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38943.86381748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17965870 PAW double counting = 34642.00236128 -33972.52669234 entropy T*S EENTRO = -0.07398314 eigenvalues EBANDS = -2598.15539219 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81561381 eV energy without entropy = -445.74163067 energy(sigma->0) = -445.79095276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1897829E-02 (-0.1062107E-03) number of electron 325.9999971 magnetization augmentation part 9.2315992 magnetization Broyden mixing: rms(total) = 0.77615E-02 rms(broyden)= 0.76192E-02 rms(prec ) = 0.85849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2505 4.0196 2.3667 2.3667 1.5754 0.9729 0.9729 1.0614 1.0614 0.8318 0.8318 0.7591 0.6519 0.5379 0.4440 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38943.42740092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17036409 PAW double counting = 34642.48241877 -33973.00673864 entropy T*S EENTRO = -0.07326084 eigenvalues EBANDS = -2598.58514546 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81751164 eV energy without entropy = -445.74425080 energy(sigma->0) = -445.79309136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.8581089E-03 (-0.2382568E-04) number of electron 325.9999971 magnetization augmentation part 9.2306279 magnetization Broyden mixing: rms(total) = 0.45554E-02 rms(broyden)= 0.45534E-02 rms(prec ) = 0.51786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3045 4.1701 2.5660 2.3623 2.3623 1.0989 1.0989 1.0381 1.0381 0.8258 0.8258 0.7880 0.7880 0.3035 0.6262 0.4442 0.5365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38943.48265133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18285438 PAW double counting = 34646.67245160 -33977.19830539 entropy T*S EENTRO = -0.07338044 eigenvalues EBANDS = -2598.54158992 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81836974 eV energy without entropy = -445.74498930 energy(sigma->0) = -445.79390960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.6433638E-03 (-0.1530135E-04) number of electron 325.9999971 magnetization augmentation part 9.2298401 magnetization Broyden mixing: rms(total) = 0.43766E-02 rms(broyden)= 0.43754E-02 rms(prec ) = 0.51024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 5.4157 3.0410 2.3261 2.0821 1.1361 0.9391 0.9391 0.9333 0.9333 0.8674 0.8674 0.9505 0.8022 0.3035 0.4441 0.6403 0.5354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38943.35138046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18108745 PAW double counting = 34654.42068555 -33984.94501796 entropy T*S EENTRO = -0.07327206 eigenvalues EBANDS = -2598.67336699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81901311 eV energy without entropy = -445.74574105 energy(sigma->0) = -445.79458909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.3157306E-03 (-0.1204108E-04) number of electron 325.9999971 magnetization augmentation part 9.2326080 magnetization Broyden mixing: rms(total) = 0.65884E-02 rms(broyden)= 0.65370E-02 rms(prec ) = 0.75056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 6.0325 3.0257 2.2142 2.2142 1.1056 1.1056 1.0183 1.0183 1.0656 1.0656 0.8204 0.8204 0.3035 0.7790 0.7790 0.4441 0.5376 0.6228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38943.30867987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17994476 PAW double counting = 34654.90085557 -33985.42634184 entropy T*S EENTRO = -0.07358615 eigenvalues EBANDS = -2598.71377268 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81932884 eV energy without entropy = -445.74574269 energy(sigma->0) = -445.79480012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.1123887E-03 (-0.5530222E-05) number of electron 325.9999971 magnetization augmentation part 9.2315941 magnetization Broyden mixing: rms(total) = 0.15920E-02 rms(broyden)= 0.15738E-02 rms(prec ) = 0.18021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 6.4906 3.1404 2.2638 2.2638 1.3508 1.3508 1.0497 1.0497 0.9687 0.9687 0.8248 0.8248 0.9591 0.8019 0.8019 0.3035 0.4441 0.6283 0.5373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38943.21293742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17687111 PAW double counting = 34652.11907217 -33982.64408354 entropy T*S EENTRO = -0.07355098 eigenvalues EBANDS = -2598.80706393 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81944123 eV energy without entropy = -445.74589024 energy(sigma->0) = -445.79492423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.1211779E-03 (-0.1533459E-05) number of electron 325.9999971 magnetization augmentation part 9.2313034 magnetization Broyden mixing: rms(total) = 0.43576E-03 rms(broyden)= 0.40239E-03 rms(prec ) = 0.47204E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 6.7786 3.2637 2.3260 2.0955 2.0955 1.0787 1.0787 1.1377 1.1377 1.0062 1.0062 0.3035 0.8237 0.8237 0.4441 0.7905 0.7905 0.7907 0.5373 0.6302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38943.17212561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17608280 PAW double counting = 34652.80237976 -33983.32659038 entropy T*S EENTRO = -0.07349118 eigenvalues EBANDS = -2598.84806915 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81956241 eV energy without entropy = -445.74607123 energy(sigma->0) = -445.79506535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.6364735E-04 (-0.7092819E-06) number of electron 325.9999971 magnetization augmentation part 9.2311328 magnetization Broyden mixing: rms(total) = 0.84268E-03 rms(broyden)= 0.83865E-03 rms(prec ) = 0.96829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 7.3742 3.1396 2.6491 2.1464 2.1464 1.2430 1.2430 1.0386 1.0386 0.9749 0.9749 0.8282 0.8282 0.3035 0.8274 0.8274 0.8195 0.8195 0.4441 0.5374 0.6278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38943.16067220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17660352 PAW double counting = 34652.97049565 -33983.49453886 entropy T*S EENTRO = -0.07347183 eigenvalues EBANDS = -2598.86029369 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81962605 eV energy without entropy = -445.74615422 energy(sigma->0) = -445.79513544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.3103221E-04 (-0.1644790E-06) number of electron 325.9999971 magnetization augmentation part 9.2312051 magnetization Broyden mixing: rms(total) = 0.45074E-03 rms(broyden)= 0.45043E-03 rms(prec ) = 0.51741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 7.5483 3.3969 2.7244 2.3146 1.7479 1.3726 1.3726 1.0780 1.0780 1.0324 1.0324 0.9811 0.9811 0.8236 0.8236 0.3035 0.8725 0.7882 0.7882 0.6281 0.4441 0.5374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38943.15420120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17705796 PAW double counting = 34652.44723074 -33982.97133287 entropy T*S EENTRO = -0.07348012 eigenvalues EBANDS = -2598.86718296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81965709 eV energy without entropy = -445.74617697 energy(sigma->0) = -445.79516371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2178326E-04 (-0.1513835E-06) number of electron 325.9999971 magnetization augmentation part 9.2312403 magnetization Broyden mixing: rms(total) = 0.22705E-03 rms(broyden)= 0.22582E-03 rms(prec ) = 0.25576E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5024 7.7466 3.3959 3.0225 2.3935 2.0157 1.0640 1.0640 1.2359 1.2359 1.3361 0.9857 0.9857 1.0180 1.0180 0.8253 0.8253 0.3035 0.8910 0.7920 0.7920 0.4441 0.6280 0.5374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38943.14308378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17704263 PAW double counting = 34652.17727936 -33982.70163985 entropy T*S EENTRO = -0.07348342 eigenvalues EBANDS = -2598.87804517 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81967887 eV energy without entropy = -445.74619545 energy(sigma->0) = -445.79518440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1261407E-04 (-0.7720623E-07) number of electron 325.9999971 magnetization augmentation part 9.2313010 magnetization Broyden mixing: rms(total) = 0.13439E-03 rms(broyden)= 0.13296E-03 rms(prec ) = 0.14513E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5386 7.8345 4.0890 3.0307 2.6001 2.1525 1.4927 1.3596 1.3596 1.0628 1.0628 1.0338 1.0338 0.3035 1.0065 1.0065 0.8260 0.8260 0.4441 0.5374 0.6278 0.8032 0.8032 0.8157 0.8157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38943.12891565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17677593 PAW double counting = 34652.05245818 -33982.57663427 entropy T*S EENTRO = -0.07349326 eigenvalues EBANDS = -2598.89213377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81969148 eV energy without entropy = -445.74619822 energy(sigma->0) = -445.79519373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.6887494E-05 (-0.7344868E-07) number of electron 325.9999971 magnetization augmentation part 9.2313010 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24253.74037715 -Hartree energ DENC = -38943.12276405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17689489 PAW double counting = 34652.31390004 -33982.83798346 entropy T*S EENTRO = -0.07349754 eigenvalues EBANDS = -2598.89849961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81969837 eV energy without entropy = -445.74620084 energy(sigma->0) = -445.79519919 -------------------------------------------------------------------------------------------------------- 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 -89.8984 2 -89.9009 3 -89.8931 4 -89.8860 5 -90.0054 6 -90.0025 7 -89.7693 8 -90.2469 9 -89.7589 10 -90.2391 11 -89.8575 12 -89.8668 13 -89.9069 14 -89.8999 15 -89.9924 16 -90.2028 17 -90.1715 18 -89.8800 19 -90.2297 20 -89.9384 21 -90.2454 22 -89.8990 23 -89.9017 24 -89.8991 25 -89.8700 26 -89.9728 27 -90.1168 28 -89.7723 29 -90.2466 30 -89.8001 31 -90.2440 32 -89.8645 33 -89.9163 34 -89.8794 35 -89.9498 36 -90.1871 37 -90.3155 38 -89.8823 39 -90.2306 40 -89.9455 41 -90.2422 42 -90.0679 43 -76.1824 44 -76.7990 45 -77.0182 46 -77.0202 47 -76.7732 48 -76.2694 49 -77.0229 50 -77.0283 51 -76.3238 52 -76.7992 53 -77.0150 54 -77.0221 55 -76.7911 56 -76.5856 57 -77.0236 58 -77.0169 59 -39.9891 60 -40.3332 61 -40.3595 62 -39.8716 63 -39.3555 64 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-.802E+01 -.279E-02 -.309E-02 -.899E-03 0.157E+02 -.832E+03 -.325E+02 -.178E+02 0.883E+03 0.412E+02 0.206E+01 -.489E+02 -.853E+01 -.190E-03 0.334E-02 0.371E-03 -.236E+03 -.684E+03 0.236E+03 0.265E+03 0.689E+03 -.251E+03 -.292E+02 -.591E+01 0.143E+02 0.710E-03 -.401E-02 -.427E-02 ----------------------------------------------------------------------------------------------- -.884E+02 0.754E+02 0.418E+02 -.114E-12 -.296E-11 0.000E+00 0.884E+02 -.753E+02 -.417E+02 -.178E-02 -.408E-01 -.397E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51049 7.80292 0.67496 0.001718 0.002292 0.003100 6.51590 9.76071 4.81403 0.001816 -0.003277 0.006270 0.76267 7.79423 2.08403 0.003325 -0.001340 0.003090 0.76475 9.71691 3.44188 -0.002849 0.005517 -0.004548 6.59567 13.75637 4.76485 0.018616 0.085130 0.054073 0.78913 13.61854 3.29995 -0.011603 0.024435 -0.018129 6.48871 11.63212 0.72379 -0.001238 0.003309 -0.000194 6.48289 5.82901 4.79281 0.001739 -0.000250 0.000483 0.76078 11.61710 2.07918 0.001872 0.005873 0.009760 0.73337 5.80868 3.39853 0.000666 -0.001226 -0.001729 2.64171 16.61552 5.63922 0.544716 0.651846 -0.568218 6.51636 7.81047 6.12459 -0.000342 -0.002143 -0.002183 6.50906 9.74749 10.17543 -0.004291 0.004138 0.006857 0.76554 7.84619 7.53085 0.000863 0.002413 -0.003204 0.77275 9.83976 8.81329 -0.003691 -0.006117 -0.001881 6.53594 13.61908 10.30391 -0.032025 -0.009252 0.035140 0.80049 13.74341 8.89456 -0.002954 0.045992 0.015780 6.52571 11.76436 6.06895 -0.010063 0.005045 -0.009051 6.48281 5.80971 10.21382 0.002877 0.002863 0.002473 0.77774 11.82010 7.47996 -0.001261 -0.047377 -0.033988 0.73689 5.84138 8.83159 0.002225 0.003702 -0.000994 2.67988 7.80395 0.67680 0.000021 -0.000410 0.002591 2.68531 9.74166 4.80470 -0.003485 0.001603 -0.005699 4.59589 7.80998 2.08439 0.000974 0.001122 0.001927 4.60417 9.73560 3.44451 0.003727 0.000216 0.005281 2.67330 13.67180 4.72130 0.013616 0.218493 0.062327 4.64727 13.76142 3.40574 0.028616 -0.034776 -0.091891 2.71793 11.62520 0.75059 0.003742 0.008729 0.006308 2.64758 5.81860 4.79160 0.001321 -0.000075 0.000816 4.61558 11.70274 2.17839 0.006723 -0.036060 -0.015305 4.56569 5.82328 3.40173 0.002704 0.001796 -0.000975 2.67497 7.79749 6.12174 0.002202 0.003248 -0.001053 2.69519 9.75138 10.18261 -0.002471 0.004326 0.009017 4.59451 7.82191 7.51566 0.000222 0.000930 0.002995 4.60140 9.80185 8.79828 -0.003517 0.003737 0.003509 2.71692 13.60593 10.33536 0.021224 0.004448 0.029929 4.60661 13.72024 8.86942 0.011713 0.028147 -0.012355 2.69427 11.72792 6.07317 0.014835 0.015898 0.007937 2.65301 5.81057 10.21585 0.004092 -0.000874 0.000475 4.61012 11.77985 7.48156 0.005946 0.004631 0.010221 4.56716 5.82865 8.82818 0.004263 -0.001331 -0.001968 4.54542 16.78303 8.03861 -0.086740 -0.011039 0.043099 2.45048 14.92849 5.75013 0.400433 0.164387 -0.360984 0.86763 14.93399 2.25668 0.008113 -0.046250 0.020935 2.56604 4.51084 5.85427 0.001429 -0.004070 0.000330 0.64817 4.49768 2.34021 0.000312 -0.005793 -0.002369 2.78706 14.93467 0.50659 -0.008803 -0.028561 -0.022648 0.83846 15.28952 8.46777 -0.019233 0.589027 -0.501027 2.56656 4.50653 0.44482 -0.000423 -0.004912 0.000997 0.65225 4.56227 7.73572 -0.002642 -0.000814 -0.003382 6.70245 14.96959 5.86413 0.028183 -0.067427 -0.024203 4.73669 14.97689 2.25352 -0.047952 -0.005598 0.107261 6.39551 4.52510 5.85972 0.001518 -0.004882 -0.000950 4.48340 4.51498 2.33984 0.001550 -0.004542 -0.001524 6.60548 14.95096 0.47220 0.008837 -0.025132 -0.038776 4.56381 15.12564 8.04906 0.026548 -0.135775 0.042750 6.39796 4.50576 0.44286 0.000658 -0.002507 0.001489 4.48122 4.54260 7.74061 -0.000451 -0.004578 -0.002605 0.10099 15.05564 1.60988 0.001397 -0.001214 0.015475 7.15526 4.44220 6.51214 0.002012 0.001537 0.000198 1.40659 4.40786 1.68857 0.002897 -0.001071 -0.000474 2.01872 15.04993 1.16125 0.003843 -0.000295 -0.002092 0.83084 15.89204 7.64766 0.119127 -0.503161 0.453482 7.15637 4.41328 1.09445 0.002644 -0.002006 -0.000784 1.41464 4.46386 7.08800 0.003247 -0.000720 0.000206 7.31373 15.74308 5.81808 -0.071980 -0.036030 -0.096714 3.95004 15.09146 1.62864 0.008359 -0.007525 0.030672 3.32426 4.42634 6.50785 0.002939 0.000482 -0.001666 5.24195 4.42250 1.68858 0.001798 -0.000415 -0.001650 5.84944 15.05311 1.14590 -0.011613 0.009475 0.008849 3.32528 4.41745 1.09635 0.000942 0.000369 0.001235 5.24225 4.45300 7.09004 0.002935 -0.003083 -0.000671 3.38388 19.07027 7.00981 0.049971 -1.284010 -0.222063 3.47506 17.42656 6.91324 -0.342088 -0.129308 0.220990 6.05183 17.24442 7.82273 0.117540 0.049479 -0.050458 2.07770 17.29259 4.27401 -0.408860 -0.204215 0.176054 4.13565 17.22748 9.51495 -0.007214 0.013649 0.158558 1.07814 16.78685 6.36594 -0.277420 0.016593 0.242601 3.34758 19.99873 7.17323 -0.073130 1.537531 0.249670 4.21520 16.67526 4.90491 -0.065269 -0.852961 0.053192 ----------------------------------------------------------------------------------- total drift: 0.046076 0.015634 0.079334 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.8196983703 eV energy without entropy= -445.7462008352 energy(sigma->0) = -445.79519919 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.704 0.918 0.170 1.792 6 0.712 0.924 0.152 1.788 7 0.727 0.938 0.059 1.723 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.707 0.916 0.149 1.771 11 0.598 0.894 0.456 1.948 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.903 0.153 1.774 17 0.709 0.907 0.188 1.805 18 0.727 0.918 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.913 0.054 1.694 21 0.706 0.914 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.932 0.062 1.716 24 0.725 0.924 0.057 1.705 25 0.723 0.934 0.063 1.720 26 0.707 0.922 0.173 1.802 27 0.712 0.901 0.151 1.764 28 0.727 0.938 0.059 1.723 29 0.707 0.915 0.148 1.769 30 0.729 0.923 0.057 1.709 31 0.707 0.915 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.718 0.905 0.153 1.776 37 0.707 0.900 0.174 1.781 38 0.727 0.923 0.056 1.706 39 0.706 0.917 0.149 1.773 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.631 0.960 0.490 2.081 43 1.246 2.942 0.006 4.194 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.936 0.009 4.193 48 1.238 2.954 0.007 4.199 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.242 2.947 0.009 4.198 52 1.246 2.940 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.238 2.968 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 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 0.134 0.006 0.000 0.141 63 0.129 0.005 0.000 0.135 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.142 0.006 0.000 0.148 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 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.142 0.008 0.001 0.150 74 1.014 2.071 0.007 3.092 75 1.474 3.751 0.006 5.231 76 1.473 3.750 0.005 5.228 77 1.474 3.749 0.006 5.230 78 1.471 3.749 0.004 5.223 79 1.471 3.760 0.008 5.238 80 1.479 3.710 0.004 5.193 -------------------------------------------------- tot 61.81 110.34 5.03 177.19 total amount of memory used by VASP MPI-rank0 810240. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9225. 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): 826.826 User time (sec): 824.878 System time (sec): 1.948 Elapsed time (sec): 826.863 Maximum memory used (kb): 1601296. Average memory used (kb): N/A Minor page faults: 178591 Major page faults: 0 Voluntary context switches: 9128