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 20:43:58 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.362 0.593 0.518- 11 1.63 26 1.66 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.112 0.596 0.742- 63 0.97 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.518- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.592 0.594 0.743- 42 1.63 37 1.65 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 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.015 0.621 0.741- 48 0.97 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.512 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.725 0.640- 74 1.04 74 0.468 0.684 0.635- 73 1.04 11 1.69 42 1.69 75 0.807 0.672 0.721- 42 1.61 76 0.391 0.680 0.388- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.140 0.670 0.536- 11 1.62 79 0.424 0.794 0.666- 80 1.62 80 0.579 0.796 0.563- 79 1.62 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) 0.847920410 0.306703390 0.063427890 0.848050710 0.385086340 0.444820940 0.097761470 0.306731040 0.193266270 0.097934500 0.383013940 0.318085570 0.853478280 0.540655640 0.435045530 0.102977060 0.537130910 0.308721780 0.849817600 0.458202790 0.064676030 0.844340140 0.228874140 0.441984970 0.099010110 0.458234970 0.193146950 0.094373560 0.228215860 0.314235900 0.345270260 0.656981070 0.521148320 0.847837870 0.307343420 0.564247950 0.849119750 0.383135700 0.939066190 0.098024170 0.307464550 0.693125810 0.098960550 0.385373660 0.812053940 0.850122610 0.536923280 0.948806910 0.098878420 0.540615410 0.822617050 0.849719120 0.463884850 0.563169140 0.844292420 0.228123540 0.942693940 0.098670110 0.464114100 0.693259630 0.094327350 0.228889540 0.814946100 0.347719400 0.306634410 0.063498480 0.348279270 0.384968040 0.444518510 0.597798610 0.306610110 0.193083390 0.598384200 0.382906740 0.317724590 0.355342110 0.538812700 0.432748030 0.605591900 0.536868150 0.307152840 0.348636190 0.457856380 0.065745280 0.344504840 0.228819670 0.441948710 0.600062650 0.457995960 0.192112400 0.594429970 0.228131120 0.314065350 0.348048420 0.307299500 0.564161030 0.348490340 0.383045380 0.939310740 0.597935770 0.307420490 0.693314090 0.598771220 0.385184420 0.812638010 0.347503710 0.536489780 0.950285480 0.597126570 0.538620710 0.824971910 0.348994540 0.463346150 0.563913520 0.344170300 0.228074480 0.942795440 0.599495280 0.463496790 0.692704710 0.594250830 0.228878800 0.815056220 0.603549450 0.657776480 0.741249220 0.362236580 0.593002000 0.518066090 0.111351520 0.589583150 0.213062620 0.333589530 0.177670260 0.541555090 0.083371580 0.176562550 0.216013890 0.360973270 0.588624270 0.046193140 0.111500560 0.596435950 0.742491440 0.333322560 0.176441170 0.041064400 0.083567890 0.177867240 0.714953220 0.842882700 0.595655750 0.517646010 0.613616310 0.588942280 0.210788140 0.833492450 0.177773500 0.541730440 0.583496850 0.176437580 0.215946860 0.861797910 0.589339460 0.044320210 0.592041590 0.593673230 0.742984710 0.833535120 0.176516390 0.041026440 0.583507460 0.177878330 0.715032320 0.011588320 0.593058130 0.152747740 0.932798300 0.174510590 0.601896070 0.182361710 0.173106110 0.155813440 0.261374270 0.593208060 0.106174900 0.014858800 0.621331960 0.740803640 0.932466210 0.173169230 0.101324030 0.182906980 0.174536100 0.654854240 0.939778550 0.620966630 0.517767270 0.512386040 0.592894480 0.151729140 0.432817950 0.174388830 0.601757050 0.682448390 0.173040560 0.155701150 0.761828990 0.593288840 0.104666030 0.432334790 0.173038290 0.101267100 0.682859390 0.174598280 0.654917350 0.457583460 0.724759250 0.640369670 0.467655700 0.683904920 0.634546390 0.806860700 0.672127440 0.721279610 0.390770240 0.680351720 0.388196060 0.562239710 0.681032300 0.875141330 0.140175400 0.670380120 0.536063170 0.424388670 0.793556210 0.665519390 0.579304200 0.795848770 0.563296800 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) 0.84792041 0.30670339 0.06342789 0.84805071 0.38508634 0.44482094 0.09776147 0.30673104 0.19326627 0.09793450 0.38301394 0.31808557 0.85347828 0.54065564 0.43504553 0.10297706 0.53713091 0.30872178 0.84981760 0.45820279 0.06467603 0.84434014 0.22887414 0.44198497 0.09901011 0.45823497 0.19314695 0.09437356 0.22821586 0.31423590 0.34527026 0.65698107 0.52114832 0.84783787 0.30734342 0.56424795 0.84911975 0.38313570 0.93906619 0.09802417 0.30746455 0.69312581 0.09896055 0.38537366 0.81205394 0.85012261 0.53692328 0.94880691 0.09887842 0.54061541 0.82261705 0.84971912 0.46388485 0.56316914 0.84429242 0.22812354 0.94269394 0.09867011 0.46411410 0.69325963 0.09432735 0.22888954 0.81494610 0.34771940 0.30663441 0.06349848 0.34827927 0.38496804 0.44451851 0.59779861 0.30661011 0.19308339 0.59838420 0.38290674 0.31772459 0.35534211 0.53881270 0.43274803 0.60559190 0.53686815 0.30715284 0.34863619 0.45785638 0.06574528 0.34450484 0.22881967 0.44194871 0.60006265 0.45799596 0.19211240 0.59442997 0.22813112 0.31406535 0.34804842 0.30729950 0.56416103 0.34849034 0.38304538 0.93931074 0.59793577 0.30742049 0.69331409 0.59877122 0.38518442 0.81263801 0.34750371 0.53648978 0.95028548 0.59712657 0.53862071 0.82497191 0.34899454 0.46334615 0.56391352 0.34417030 0.22807448 0.94279544 0.59949528 0.46349679 0.69270471 0.59425083 0.22887880 0.81505622 0.60354945 0.65777648 0.74124922 0.36223658 0.59300200 0.51806609 0.11135152 0.58958315 0.21306262 0.33358953 0.17767026 0.54155509 0.08337158 0.17656255 0.21601389 0.36097327 0.58862427 0.04619314 0.11150056 0.59643595 0.74249144 0.33332256 0.17644117 0.04106440 0.08356789 0.17786724 0.71495322 0.84288270 0.59565575 0.51764601 0.61361631 0.58894228 0.21078814 0.83349245 0.17777350 0.54173044 0.58349685 0.17643758 0.21594686 0.86179791 0.58933946 0.04432021 0.59204159 0.59367323 0.74298471 0.83353512 0.17651639 0.04102644 0.58350746 0.17787833 0.71503232 0.01158832 0.59305813 0.15274774 0.93279830 0.17451059 0.60189607 0.18236171 0.17310611 0.15581344 0.26137427 0.59320806 0.10617490 0.01485880 0.62133196 0.74080364 0.93246621 0.17316923 0.10132403 0.18290698 0.17453610 0.65485424 0.93977855 0.62096663 0.51776727 0.51238604 0.59289448 0.15172914 0.43281795 0.17438883 0.60175705 0.68244839 0.17304056 0.15570115 0.76182899 0.59328884 0.10466603 0.43233479 0.17303829 0.10126710 0.68285939 0.17459828 0.65491735 0.45758346 0.72475925 0.64036967 0.46765570 0.68390492 0.63454639 0.80686070 0.67212744 0.72127961 0.39077024 0.68035172 0.38819606 0.56223971 0.68103230 0.87514133 0.14017540 0.67038012 0.53606317 0.42438867 0.79355621 0.66551939 0.57930420 0.79584877 0.56329680 position of ions in cartesian coordinates (Angst): 6.49769889 7.76763140 0.68738454 6.49869740 9.75277366 4.82064018 0.74915592 7.76833167 2.09447682 0.75048187 9.70028765 3.44717602 6.54028941 13.69275287 4.71470152 0.78912351 13.60348485 3.34569820 6.51223725 11.60453550 0.70091095 6.47026293 5.79651224 4.78990604 0.75872437 11.60535050 2.09318372 0.72319403 5.77984051 3.40545615 2.64584053 16.63883398 5.64781984 6.49706638 7.78384092 6.11490174 6.50688956 9.70337137 10.17690446 0.75116902 7.78690869 7.51158462 0.75834459 9.76005039 8.80043968 6.51457457 13.59822637 10.28246717 0.75771522 13.69173400 8.91491485 6.51148259 11.74844049 6.10321039 6.46989724 5.77750240 10.21621933 0.75611892 11.75424652 7.51303486 0.72283992 5.79690227 8.83178277 2.66460853 7.76588439 0.68814954 2.66889887 9.74977757 4.81736267 4.58099053 7.76526897 2.09249490 4.58547796 9.69757268 3.44326399 2.72302212 13.64607820 4.68980292 4.64071129 13.59683014 3.32869519 2.67163399 11.59576225 0.71249869 2.63997504 5.79513273 4.78951308 4.59834009 11.59929728 2.08197203 4.55517630 5.77769437 3.40360785 2.66712985 7.78272860 6.11395976 2.67051632 9.70108390 10.17955471 4.58204160 7.78579281 7.51362505 4.58844374 9.75525766 8.80676940 2.66295568 13.58724747 10.29849082 4.57584062 13.64121583 8.94043508 2.67438006 11.73479726 6.11127743 2.63741143 5.77625990 10.21731931 4.59399228 11.73861240 7.50702105 4.55380354 5.79663026 8.83297617 4.62505979 16.65897869 8.03311052 2.77585514 15.01848725 5.61441691 0.85329783 14.93190077 2.30901501 2.55632993 4.49971254 5.86897331 0.63888475 4.47165845 2.34099869 2.76617427 14.90761599 0.50060707 0.85443994 15.10545616 8.04657278 2.55428411 4.46858436 0.44502558 0.64038910 4.50470129 7.74813393 6.45909442 15.08569666 5.60986440 4.70220315 14.91566997 2.28436588 6.38713599 4.50232722 5.87087363 4.47139471 4.46849344 2.34027227 6.60404356 14.92572903 0.48030964 4.53687391 15.03548696 8.05191848 6.38746298 4.47048940 0.44461420 4.47147602 4.50498216 7.74899116 0.08880245 15.01990881 1.65536697 7.14812665 4.41969010 6.52290420 1.39745602 4.38411996 1.68859076 2.00293717 15.02370597 1.15064500 0.11386447 15.73597749 8.02828166 7.14558181 4.38571855 1.09807486 1.40163448 4.42033618 7.09682566 7.20161701 15.72672506 5.61117852 3.92646546 15.01576418 1.64432814 3.31672723 4.41660639 6.52139761 5.22967026 4.38245983 1.68737384 5.83797173 15.02575182 1.13429298 3.31302473 4.38240234 1.09745789 5.23281979 4.42191096 7.09750960 3.50650781 18.35539772 6.93985261 3.58369239 17.32071278 6.87674421 6.18305423 17.02243397 7.81669467 2.99451143 17.23072373 4.20698163 4.30849912 17.24796024 9.48413413 1.07417811 16.97818100 5.80945595 3.25213282 20.09776329 7.21240666 4.43926602 20.15582512 6.10459388 -------------------------------------------------------------------------------------------------------- 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 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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 4214 (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) : 0.2088269E+04 (-0.1160637E+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 = 21726.66824204 -Hartree energ DENC = -35910.47354789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69000742 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00333019 eigenvalues EBANDS = -537.70625395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.26913070 eV energy without entropy = 2088.26580051 energy(sigma->0) = 2088.26802064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229553E+04 (-0.2142102E+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 = 21726.66824204 -Hartree energ DENC = -35910.47354789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69000742 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00654711 eigenvalues EBANDS = -2767.26197643 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.28337487 eV energy without entropy = -141.28992197 energy(sigma->0) = -141.28555724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3205677E+03 (-0.3169640E+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 = 21726.66824204 -Hartree energ DENC = -35910.47354789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69000742 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00324360 eigenvalues EBANDS = -3087.81989826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.85108740 eV energy without entropy = -461.84784380 energy(sigma->0) = -461.85000620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1350678E+02 (-0.1328262E+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 = 21726.66824204 -Hartree energ DENC = -35910.47354789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69000742 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00471629 eigenvalues EBANDS = -3101.32520262 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.35786445 eV energy without entropy = -475.35314816 energy(sigma->0) = -475.35629235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4919654E+00 (-0.4916638E+00) number of electron 325.9999887 magnetization augmentation part 12.3745472 magnetization Broyden mixing: rms(total) = 0.43495E+01 rms(broyden)= 0.43464E+01 rms(prec ) = 0.45587E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -35910.47354789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69000742 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00732351 eigenvalues EBANDS = -3101.81456079 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.84982983 eV energy without entropy = -475.84250633 energy(sigma->0) = -475.84738866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1711262E+02 (-0.2404138E+02) number of electron 325.9999869 magnetization augmentation part 7.8931564 magnetization Broyden mixing: rms(total) = 0.41063E+01 rms(broyden)= 0.41043E+01 rms(prec ) = 0.44980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5407 0.5407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36294.11315784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.16071420 PAW double counting = 19957.66831651 -19289.35717166 entropy T*S EENTRO = 0.05177414 eigenvalues EBANDS = -2721.69780093 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.73720933 eV energy without entropy = -458.78898348 energy(sigma->0) = -458.75446738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1772 total energy-change (2. order) : 0.8771971E+01 (-0.4157823E+01) number of electron 325.9999916 magnetization augmentation part 9.4077524 magnetization Broyden mixing: rms(total) = 0.19878E+01 rms(broyden)= 0.19854E+01 rms(prec ) = 0.20852E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7726 1.1538 0.3915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36335.67326810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.54036400 PAW double counting = 23609.34510900 -22938.96654929 entropy T*S EENTRO = -0.02937077 eigenvalues EBANDS = -2671.73163981 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.96523872 eV energy without entropy = -449.93586795 energy(sigma->0) = -449.95544846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.4517094E+01 (-0.8263655E+00) number of electron 325.9999913 magnetization augmentation part 9.5231450 magnetization Broyden mixing: rms(total) = 0.11439E+01 rms(broyden)= 0.11437E+01 rms(prec ) = 0.12464E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1213 0.4303 0.9313 2.0022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36378.76383782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.08167860 PAW double counting = 29043.88462079 -28374.25584887 entropy T*S EENTRO = -0.00842538 eigenvalues EBANDS = -2627.93644825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44814468 eV energy without entropy = -445.43971930 energy(sigma->0) = -445.44533622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2116 total energy-change (2. order) :-0.1205337E+01 (-0.2657434E+01) number of electron 325.9999889 magnetization augmentation part 8.8899121 magnetization Broyden mixing: rms(total) = 0.10091E+01 rms(broyden)= 0.10012E+01 rms(prec ) = 0.10489E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 2.0083 0.9620 0.4010 0.3024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36414.05759475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56260012 PAW double counting = 34735.41705430 -34066.88922899 entropy T*S EENTRO = 0.02780922 eigenvalues EBANDS = -2599.26423741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.65348126 eV energy without entropy = -446.68129048 energy(sigma->0) = -446.66275100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5286771E+00 (-0.1526679E+00) number of electron 325.9999890 magnetization augmentation part 8.8523590 magnetization Broyden mixing: rms(total) = 0.90976E+00 rms(broyden)= 0.90949E+00 rms(prec ) = 0.95726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 1.7705 0.9736 0.4395 0.8285 0.8285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36414.11082363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.70083705 PAW double counting = 34875.35540712 -34206.63188008 entropy T*S EENTRO = 0.02832916 eigenvalues EBANDS = -2599.01679006 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.12480420 eV energy without entropy = -446.15313336 energy(sigma->0) = -446.13424725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.1181814E+01 (-0.1704649E+00) number of electron 325.9999892 magnetization augmentation part 8.9624374 magnetization Broyden mixing: rms(total) = 0.58449E+00 rms(broyden)= 0.58420E+00 rms(prec ) = 0.62279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0872 1.6562 1.6562 1.3378 0.8892 0.4487 0.5349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36407.67383731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.81329992 PAW double counting = 33980.23405760 -33310.75966311 entropy T*S EENTRO = 0.00326706 eigenvalues EBANDS = -2604.11023038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.94298998 eV energy without entropy = -444.94625704 energy(sigma->0) = -444.94407900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2644387E+00 (-0.5236280E+00) number of electron 325.9999916 magnetization augmentation part 9.6210367 magnetization Broyden mixing: rms(total) = 0.10774E+01 rms(broyden)= 0.10680E+01 rms(prec ) = 0.11776E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0013 2.3514 1.0921 1.0921 0.8393 0.8393 0.4185 0.3765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36416.81917292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.81562075 PAW double counting = 33862.34615791 -33192.41270285 entropy T*S EENTRO = -0.04218430 eigenvalues EBANDS = -2595.11638611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67855129 eV energy without entropy = -444.63636699 energy(sigma->0) = -444.66448985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1359899E+00 (-0.8263778E+00) number of electron 325.9999894 magnetization augmentation part 9.0110548 magnetization Broyden mixing: rms(total) = 0.37266E+00 rms(broyden)= 0.35386E+00 rms(prec ) = 0.39343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 2.3739 1.1483 1.1483 0.7484 0.7484 0.4548 0.5396 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36418.34968445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93707530 PAW double counting = 34672.18050282 -34002.53296866 entropy T*S EENTRO = 0.00584524 eigenvalues EBANDS = -2594.33344792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.54256142 eV energy without entropy = -444.54840667 energy(sigma->0) = -444.54450984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.3215965E-01 (-0.1056424E-01) number of electron 325.9999894 magnetization augmentation part 8.9931793 magnetization Broyden mixing: rms(total) = 0.33962E+00 rms(broyden)= 0.33878E+00 rms(prec ) = 0.37944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9449 2.3480 1.1456 1.1456 0.8648 0.8648 0.6806 0.6806 0.4177 0.3564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36421.10058582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90182641 PAW double counting = 34678.46927245 -34008.81442809 entropy T*S EENTRO = 0.02022465 eigenvalues EBANDS = -2591.53682762 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51040178 eV energy without entropy = -444.53062643 energy(sigma->0) = -444.51714333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1196473E+00 (-0.2028340E-02) number of electron 325.9999898 magnetization augmentation part 9.1027197 magnetization Broyden mixing: rms(total) = 0.11538E+00 rms(broyden)= 0.11378E+00 rms(prec ) = 0.12779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0171 2.3768 1.5209 1.5209 0.9540 0.9540 0.7360 0.7360 0.6019 0.4243 0.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36425.60768537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91861139 PAW double counting = 34685.39764820 -34015.71428107 entropy T*S EENTRO = -0.02943125 eigenvalues EBANDS = -2586.90573266 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39075452 eV energy without entropy = -444.36132326 energy(sigma->0) = -444.38094410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1230374E-01 (-0.1288391E-02) number of electron 325.9999899 magnetization augmentation part 9.1249814 magnetization Broyden mixing: rms(total) = 0.74961E-01 rms(broyden)= 0.74491E-01 rms(prec ) = 0.82499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0787 2.5919 1.7540 1.7540 1.0036 1.0036 0.7694 0.7694 0.7249 0.7249 0.4234 0.3467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36429.96911336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02154765 PAW double counting = 34762.79458793 -34093.14259497 entropy T*S EENTRO = -0.02798659 eigenvalues EBANDS = -2582.62961516 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40305825 eV energy without entropy = -444.37507166 energy(sigma->0) = -444.39372939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1375322E-01 (-0.1028810E-01) number of electron 325.9999901 magnetization augmentation part 9.1798238 magnetization Broyden mixing: rms(total) = 0.85037E-01 rms(broyden)= 0.83322E-01 rms(prec ) = 0.91920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0972 2.5117 2.1208 1.5158 1.5158 0.9538 0.9538 0.8047 0.8047 0.6075 0.6075 0.4230 0.3477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36437.40340050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20465559 PAW double counting = 34873.80668940 -34204.19120874 entropy T*S EENTRO = -0.02112285 eigenvalues EBANDS = -2575.36254061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41681148 eV energy without entropy = -444.39568862 energy(sigma->0) = -444.40977053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1693834E-02 (-0.4316927E-03) number of electron 325.9999900 magnetization augmentation part 9.1633099 magnetization Broyden mixing: rms(total) = 0.43363E-01 rms(broyden)= 0.43357E-01 rms(prec ) = 0.48138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0592 2.6110 1.8772 1.5316 1.5316 1.0007 1.0007 0.8106 0.8106 0.6457 0.5901 0.5901 0.4232 0.3474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36438.55509042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22882756 PAW double counting = 34881.50326236 -34211.90148508 entropy T*S EENTRO = -0.01858592 eigenvalues EBANDS = -2574.22555006 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41850531 eV energy without entropy = -444.39991939 energy(sigma->0) = -444.41231000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2848214E-03 (-0.1691709E-03) number of electron 325.9999900 magnetization augmentation part 9.1538493 magnetization Broyden mixing: rms(total) = 0.21873E-01 rms(broyden)= 0.21780E-01 rms(prec ) = 0.24557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1033 2.5241 2.0968 1.5817 1.5817 0.9427 0.9427 1.1421 1.1421 0.7501 0.7501 0.6110 0.6110 0.4232 0.3475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36439.22388854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25766272 PAW double counting = 34898.02752143 -34228.43656776 entropy T*S EENTRO = -0.01910253 eigenvalues EBANDS = -2573.57396206 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41822049 eV energy without entropy = -444.39911796 energy(sigma->0) = -444.41185298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1200045E-02 (-0.6277663E-04) number of electron 325.9999900 magnetization augmentation part 9.1455058 magnetization Broyden mixing: rms(total) = 0.53668E-02 rms(broyden)= 0.49219E-02 rms(prec ) = 0.61442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 2.6349 2.2668 1.7003 1.7003 1.2950 1.2950 0.8861 0.8861 0.9344 0.7626 0.7626 0.6119 0.6119 0.4232 0.3475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36440.17348253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28173010 PAW double counting = 34904.55290469 -34234.96603249 entropy T*S EENTRO = -0.02029132 eigenvalues EBANDS = -2572.64436522 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41942053 eV energy without entropy = -444.39912921 energy(sigma->0) = -444.41265676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1205158E-02 (-0.3137544E-04) number of electron 325.9999900 magnetization augmentation part 9.1460805 magnetization Broyden mixing: rms(total) = 0.73935E-02 rms(broyden)= 0.73891E-02 rms(prec ) = 0.83624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1794 3.1006 2.5542 1.8323 1.8323 1.2096 1.2096 0.8504 0.8504 0.9536 0.9536 0.7593 0.7593 0.6173 0.6173 0.4232 0.3475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36440.74405499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28777417 PAW double counting = 34898.67634100 -34229.08672232 entropy T*S EENTRO = -0.02018939 eigenvalues EBANDS = -2572.08389041 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42062569 eV energy without entropy = -444.40043630 energy(sigma->0) = -444.41389589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.9816560E-03 (-0.1717716E-04) number of electron 325.9999900 magnetization augmentation part 9.1493386 magnetization Broyden mixing: rms(total) = 0.13232E-01 rms(broyden)= 0.13217E-01 rms(prec ) = 0.14686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 2.9755 2.3562 1.8209 1.8209 1.5627 1.0689 1.0689 0.9672 0.9672 0.8665 0.8665 0.7658 0.7658 0.6146 0.6146 0.4232 0.3475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36441.56301890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29160908 PAW double counting = 34894.50248347 -34224.91424725 entropy T*S EENTRO = -0.01969689 eigenvalues EBANDS = -2571.26885310 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42160735 eV energy without entropy = -444.40191046 energy(sigma->0) = -444.41504172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1363319E-03 (-0.1743123E-04) number of electron 325.9999900 magnetization augmentation part 9.1444358 magnetization Broyden mixing: rms(total) = 0.24485E-02 rms(broyden)= 0.21480E-02 rms(prec ) = 0.24962E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 2.9698 2.0918 2.0918 1.7703 1.7703 1.0352 1.0352 0.9169 0.9169 1.0171 1.0171 0.8901 0.7508 0.7508 0.6134 0.6134 0.4232 0.3475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36441.74207298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29618079 PAW double counting = 34896.50359982 -34226.91900878 entropy T*S EENTRO = -0.02079205 eigenvalues EBANDS = -2571.08976672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42174368 eV energy without entropy = -444.40095163 energy(sigma->0) = -444.41481300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.4748071E-03 (-0.5515578E-05) number of electron 325.9999900 magnetization augmentation part 9.1440295 magnetization Broyden mixing: rms(total) = 0.16811E-02 rms(broyden)= 0.16703E-02 rms(prec ) = 0.19295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2433 2.9155 2.7985 2.7985 1.7986 1.7986 1.1060 1.1060 0.9841 0.9841 1.0729 0.9317 0.9317 0.8705 0.7643 0.7643 0.3475 0.4232 0.6137 0.6137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36442.15194388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30172772 PAW double counting = 34899.38560250 -34229.80276335 entropy T*S EENTRO = -0.02078105 eigenvalues EBANDS = -2570.68417667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42221849 eV energy without entropy = -444.40143744 energy(sigma->0) = -444.41529147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.4595788E-03 (-0.6464429E-05) number of electron 325.9999900 magnetization augmentation part 9.1419358 magnetization Broyden mixing: rms(total) = 0.37645E-02 rms(broyden)= 0.37401E-02 rms(prec ) = 0.40969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 3.9454 2.6108 2.1382 2.1382 1.7363 1.7363 1.0046 1.0046 1.0545 1.0545 0.9139 0.9139 0.7557 0.7557 0.8786 0.8786 0.3475 0.4232 0.6137 0.6137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36442.69412923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30801024 PAW double counting = 34902.04508135 -34232.46355879 entropy T*S EENTRO = -0.02114959 eigenvalues EBANDS = -2570.14704828 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42267806 eV energy without entropy = -444.40152847 energy(sigma->0) = -444.41562820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1429379E-03 (-0.1992876E-05) number of electron 325.9999900 magnetization augmentation part 9.1440436 magnetization Broyden mixing: rms(total) = 0.12810E-02 rms(broyden)= 0.12280E-02 rms(prec ) = 0.13871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 5.2036 2.7926 2.1742 1.8106 1.8106 1.7508 1.0883 1.0883 1.0585 1.0585 0.9523 0.9523 1.0635 0.7580 0.7580 0.3475 0.4232 0.9368 0.6135 0.6135 0.7465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36442.89743138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30478268 PAW double counting = 34898.72360933 -34229.14008768 entropy T*S EENTRO = -0.02073404 eigenvalues EBANDS = -2569.94307615 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42282100 eV energy without entropy = -444.40208696 energy(sigma->0) = -444.41590966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1360 total energy-change (2. order) :-0.5786341E-04 (-0.1519959E-05) number of electron 325.9999900 magnetization augmentation part 9.1436266 magnetization Broyden mixing: rms(total) = 0.10939E-02 rms(broyden)= 0.10877E-02 rms(prec ) = 0.11698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 5.3849 2.7898 2.1516 2.1516 1.7570 1.7570 1.1390 1.1390 1.0477 1.0477 0.9414 0.9414 0.9083 0.9083 0.7577 0.7577 0.3475 0.4232 0.6137 0.6137 0.6805 0.6805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36442.98687382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30463690 PAW double counting = 34897.55868271 -34227.97454902 entropy T*S EENTRO = -0.02087920 eigenvalues EBANDS = -2569.85401267 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42287887 eV energy without entropy = -444.40199966 energy(sigma->0) = -444.41591913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1482644E-04 (-0.4074356E-06) number of electron 325.9999900 magnetization augmentation part 9.1439022 magnetization Broyden mixing: rms(total) = 0.61943E-03 rms(broyden)= 0.61746E-03 rms(prec ) = 0.65952E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 5.6627 2.6660 2.4814 2.4814 1.7044 1.7044 1.0562 1.0562 1.1495 1.1495 0.9322 0.9322 1.0401 1.0401 0.9382 0.9382 0.7588 0.7588 0.3475 0.4232 0.6137 0.6137 0.7252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36443.00471546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30420367 PAW double counting = 34897.11437860 -34227.52980147 entropy T*S EENTRO = -0.02081851 eigenvalues EBANDS = -2569.83625677 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42289369 eV energy without entropy = -444.40207518 energy(sigma->0) = -444.41595419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.2203665E-04 (-0.1081376E-05) number of electron 325.9999900 magnetization augmentation part 9.1445769 magnetization Broyden mixing: rms(total) = 0.16740E-02 rms(broyden)= 0.16659E-02 rms(prec ) = 0.18540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 5.9888 2.7325 2.4026 2.4026 1.7477 1.7477 1.6372 1.1894 1.1894 1.0557 1.0557 0.9321 0.9321 0.3475 0.4232 0.7587 0.7587 0.6135 0.6135 0.8547 0.8547 0.9197 0.8306 0.8306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36443.03352489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30376584 PAW double counting = 34896.66192036 -34227.07641441 entropy T*S EENTRO = -0.02068221 eigenvalues EBANDS = -2569.80809666 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42291573 eV energy without entropy = -444.40223352 energy(sigma->0) = -444.41602166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.9293635E-05 (-0.2387746E-06) number of electron 325.9999900 magnetization augmentation part 9.1445769 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.66824204 -Hartree energ DENC = -36443.04417088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30402864 PAW double counting = 34896.82651514 -34227.24112267 entropy T*S EENTRO = -0.02079960 eigenvalues EBANDS = -2569.79749189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42292502 eV energy without entropy = -444.40212542 energy(sigma->0) = -444.41599182 -------------------------------------------------------------------------------------------------------- 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 -89.5836 2 -89.6319 3 -89.5837 4 -89.5972 5 -89.7213 6 -89.7429 7 -89.4567 8 -89.9279 9 -89.4625 10 -89.9204 11 -90.5449 12 -89.5577 13 -89.5985 14 -89.5595 15 -89.6364 16 -89.7219 17 -89.7279 18 -89.5718 19 -89.9197 20 -89.5768 21 -89.9285 22 -89.5807 23 -89.6388 24 -89.5820 25 -89.5970 26 -89.8707 27 -89.6974 28 -89.4392 29 -89.9290 30 -89.4438 31 -89.9193 32 -89.5607 33 -89.5972 34 -89.5613 35 -89.6417 36 -89.6831 37 -89.8568 38 -89.5990 39 -89.9188 40 -89.6003 41 -89.9275 42 -90.5347 43 -76.5772 44 -76.5931 45 -76.7210 46 -76.7260 47 -76.5216 48 -76.3201 49 -76.7255 50 -76.7227 51 -76.3100 52 -76.5367 53 -76.7196 54 -76.7237 55 -76.5545 56 -76.5561 57 -76.7257 58 -76.7199 59 -39.8107 60 -40.0276 61 -40.0592 62 -39.7502 63 -40.2833 64 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4.78991 0.002427 0.000107 0.000869 0.75872 11.60535 2.09318 0.005481 -0.010332 -0.005328 0.72319 5.77984 3.40546 0.001169 0.001069 0.000214 2.64584 16.63883 5.64782 0.002548 0.036626 0.034326 6.49707 7.78384 6.11490 0.003811 0.001937 0.002884 6.50689 9.70337 10.17690 0.003185 -0.003247 -0.007639 0.75117 7.78691 7.51158 0.001032 -0.001765 -0.001640 0.75834 9.76005 8.80044 0.000710 -0.006985 0.010628 6.51457 13.59823 10.28247 -0.006069 0.003405 0.010149 0.75772 13.69173 8.91491 -0.004681 0.078483 -0.037848 6.51148 11.74844 6.10321 -0.003286 -0.001638 0.003266 6.46990 5.77750 10.21622 0.002593 0.001985 -0.001520 0.75612 11.75425 7.51303 -0.002627 -0.002049 -0.000979 0.72284 5.79690 8.83178 0.002470 -0.000126 -0.000875 2.66461 7.76588 0.68815 0.000021 -0.000960 0.003050 2.66890 9.74978 4.81736 0.002456 -0.014328 -0.016941 4.58099 7.76527 2.09249 0.002514 0.005996 -0.000795 4.58548 9.69757 3.44326 0.004856 0.002139 0.002076 2.72302 13.64608 4.68980 0.002215 0.011633 0.012397 4.64071 13.59683 3.32870 -0.011590 0.010216 0.007429 2.67163 11.59576 0.71250 0.006076 -0.003431 0.005149 2.63998 5.79513 4.78951 0.000468 -0.001616 -0.001964 4.59834 11.59930 2.08197 -0.002313 -0.002079 -0.001685 4.55518 5.77769 3.40361 0.001361 0.001023 0.002321 2.66713 7.78273 6.11396 -0.000351 -0.005790 0.004516 2.67052 9.70108 10.17955 -0.001832 -0.001935 -0.005115 4.58204 7.78579 7.51363 0.000807 -0.004466 -0.007492 4.58844 9.75526 8.80677 0.001559 -0.006295 0.011426 2.66296 13.58725 10.29849 0.008763 0.012635 0.002777 4.57584 13.64122 8.94044 0.003443 0.025561 -0.010947 2.67438 11.73480 6.11128 0.004560 0.003735 -0.000152 2.63741 5.77626 10.21732 0.003140 0.000311 -0.000275 4.59399 11.73861 7.50702 0.003189 -0.001397 -0.000761 4.55380 5.79663 8.83298 -0.000993 -0.002857 0.002491 4.62506 16.65898 8.03311 -0.056600 0.012791 -0.002032 2.77586 15.01849 5.61442 0.018807 -0.002682 -0.014430 0.85330 14.93190 2.30902 -0.005267 -0.009359 0.005556 2.55633 4.49971 5.86897 0.001724 0.002721 0.000725 0.63888 4.47166 2.34100 0.002035 0.003375 -0.000037 2.76617 14.90762 0.50061 0.002594 -0.010761 -0.003311 0.85444 15.10546 8.04657 0.182476 -0.243566 0.052008 2.55428 4.46858 0.44503 0.002453 0.002062 -0.001348 0.64039 4.50470 7.74813 0.001453 0.003238 0.000179 6.45909 15.08570 5.60986 0.055157 0.064013 0.001511 4.70220 14.91567 2.28437 0.003200 -0.009431 0.006023 6.38714 4.50233 5.87087 0.002035 0.001754 -0.000343 4.47139 4.46849 2.34027 0.002185 0.004278 0.000919 6.60404 14.92573 0.48031 0.005201 -0.005338 -0.007481 4.53687 15.03549 8.05192 -0.016965 0.012444 0.007535 6.38746 4.47049 0.44461 0.002301 0.003233 -0.000672 4.47148 4.50498 7.74899 0.001982 -0.000014 -0.000449 0.08880 15.01991 1.65537 -0.003411 0.012335 -0.002489 7.14813 4.41969 6.52290 0.001766 -0.001335 -0.000903 1.39746 4.38412 1.68859 0.001628 0.000507 0.000733 2.00294 15.02371 1.15064 -0.002408 0.001230 0.000083 0.11386 15.73598 8.02828 -0.214501 0.164815 0.001390 7.14558 4.38572 1.09807 0.000966 -0.000587 -0.001062 1.40163 4.42034 7.09683 0.002110 -0.000201 0.000346 7.20162 15.72673 5.61118 -0.060654 -0.042636 -0.004983 3.92647 15.01576 1.64433 0.001491 0.006765 0.002331 3.31673 4.41661 6.52140 0.002418 0.000523 0.000056 5.22967 4.38246 1.68737 0.000752 -0.000339 0.000609 5.83797 15.02575 1.13429 -0.002422 0.005081 -0.003160 3.31302 4.38240 1.09746 0.001477 -0.000227 -0.000812 5.23282 4.42191 7.09751 0.002164 -0.001533 -0.000243 3.50651 18.35540 6.93985 -0.025640 0.077675 0.010597 3.58369 17.32071 6.87674 0.034399 -0.151175 0.002925 6.18305 17.02243 7.81669 0.011551 -0.002619 -0.019971 2.99451 17.23072 4.20698 0.048274 -0.015603 -0.017470 4.30850 17.24796 9.48413 -0.002393 -0.032158 -0.001107 1.07418 16.97818 5.80946 -0.064208 -0.007028 0.001580 3.25213 20.09776 7.21241 0.035883 0.005703 -0.036596 4.43927 20.15583 6.10459 -0.003250 0.057420 0.009033 ----------------------------------------------------------------------------------- total drift: -0.042580 -0.029944 -0.009860 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4229250228 eV energy without entropy= -444.4021254218 energy(sigma->0) = -444.41599182 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.061 1.708 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.717 5 0.704 0.926 0.163 1.794 6 0.709 0.928 0.151 1.788 7 0.725 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.059 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.955 0.485 2.068 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.923 0.060 1.707 16 0.709 0.930 0.151 1.790 17 0.705 0.924 0.161 1.790 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.055 1.700 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.709 24 0.724 0.926 0.057 1.707 25 0.723 0.931 0.062 1.716 26 0.704 0.918 0.164 1.787 27 0.709 0.929 0.152 1.790 28 0.725 0.941 0.060 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.941 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.709 0.930 0.152 1.792 37 0.704 0.919 0.165 1.789 38 0.724 0.922 0.056 1.702 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.954 0.485 2.066 43 1.236 2.975 0.005 4.216 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.245 2.942 0.010 4.197 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.194 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.977 0.005 4.217 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.149 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 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.004 0.000 0.150 74 0.959 2.263 0.008 3.230 75 1.472 3.754 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.472 3.755 0.005 5.232 79 1.503 3.556 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.40 5.00 177.22 total amount of memory used by VASP MPI-rank0 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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): 789.243 User time (sec): 787.436 System time (sec): 1.808 Elapsed time (sec): 789.319 Maximum memory used (kb): 1584876. Average memory used (kb): N/A Minor page faults: 180730 Major page faults: 0 Voluntary context switches: 8657