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 13:44:51 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 2.35 5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 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 0.352 0.660 0.517- 76 1.62 80 1.69 43 1.69 74 1.73 78 1.81 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 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.821- 48 1.62 16 2.39 36 2.40 20 2.40 18 0.851 0.465 0.560- 2 2.36 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.690- 38 2.38 18 2.38 15 2.39 17 2.40 21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.350 0.308 0.063- 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 2.35 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 0.351 0.541 0.436- 43 1.62 6 2.37 27 2.38 38 2.39 27 0.607 0.542 0.312- 52 1.67 26 2.38 30 2.38 5 2.38 28 0.354 0.459 0.069- 36 2.34 33 2.34 9 2.37 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38 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 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.37 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.541 0.819- 56 1.63 40 2.38 36 2.39 16 2.40 38 0.352 0.464 0.560- 23 2.36 20 2.38 40 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.691- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.592 0.663 0.744- 77 1.60 75 1.60 56 1.67 74 1.69 43 0.335 0.593 0.523- 26 1.62 11 1.69 44 0.113 0.589 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 1.01 36 1.67 48 0.109 0.605 0.781- 63 0.98 17 1.62 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 0.874 0.591 0.540- 66 0.99 5 1.63 52 0.617 0.591 0.210- 67 1.01 27 1.67 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 1.01 16 1.67 56 0.596 0.597 0.743- 37 1.63 42 1.67 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 1.01 63 0.107 0.626 0.705- 48 0.98 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.952 0.622 0.534- 51 0.99 67 0.515 0.596 0.151- 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 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.442 0.752 0.648- 79 0.98 74 0.444 0.689 0.645- 42 1.69 11 1.73 75 0.790 0.681 0.721- 42 1.60 76 0.262 0.682 0.392- 11 1.62 77 0.542 0.680 0.881- 42 1.60 78 0.138 0.663 0.587- 11 1.81 79 0.436 0.790 0.662- 73 0.98 80 0.555 0.658 0.456- 11 1.69 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) 0.849537500 0.308028820 0.062450700 0.850197100 0.385355330 0.444337770 0.099503100 0.307687080 0.192451190 0.099603700 0.383661420 0.317589920 0.860356360 0.543070040 0.439643970 0.102981020 0.537747780 0.304708750 0.847034470 0.459186090 0.066676300 0.845928980 0.230059000 0.442247270 0.099296490 0.458721400 0.192197130 0.095652330 0.229256740 0.313599340 0.352145750 0.659562520 0.516874300 0.850188080 0.308300350 0.565078240 0.849307920 0.384785420 0.939028810 0.099817410 0.309673830 0.694740520 0.100595740 0.388275960 0.813189340 0.852244120 0.537541160 0.950957850 0.103928220 0.543003170 0.820926090 0.851189360 0.464512470 0.559893960 0.845961260 0.229333930 0.942555930 0.101286370 0.466425570 0.690001350 0.096136170 0.230547170 0.814893990 0.349622850 0.308039020 0.062572230 0.350212240 0.384761640 0.443306150 0.599645410 0.308286090 0.192421190 0.600774380 0.384233960 0.318036130 0.350606070 0.541232200 0.435908430 0.607128000 0.542184230 0.312341240 0.354281100 0.459008810 0.069119860 0.345486030 0.229680360 0.442136640 0.602432580 0.461438890 0.199996660 0.595790020 0.229816280 0.313863720 0.349083220 0.307885330 0.564811720 0.351379120 0.384940850 0.939761280 0.599498030 0.308773870 0.693531660 0.600262450 0.386943180 0.812033390 0.354330120 0.537148180 0.953567920 0.601190500 0.541401400 0.819101680 0.351794610 0.463512590 0.560487320 0.346200580 0.229332940 0.942689910 0.601647950 0.465050610 0.690762620 0.595993500 0.230045110 0.814588470 0.592273770 0.662685660 0.743510540 0.335387380 0.592890520 0.522721160 0.113184920 0.589453780 0.208487440 0.334837050 0.178078370 0.540277510 0.084544480 0.177504380 0.215904870 0.363594230 0.589525030 0.046664070 0.109206950 0.604604800 0.780703360 0.334848500 0.177831010 0.041065070 0.084981840 0.180023660 0.713798580 0.873601030 0.591033810 0.540124770 0.616567480 0.591489300 0.209885780 0.834590700 0.178593040 0.540735140 0.585037950 0.178151290 0.215886910 0.861585860 0.590170780 0.043598150 0.596117610 0.596814170 0.743111240 0.834865810 0.177827730 0.040899230 0.584729210 0.179254260 0.714247300 0.013192840 0.594382600 0.149087480 0.933721040 0.175354140 0.600963310 0.183554550 0.173965080 0.155808710 0.263477580 0.594162320 0.106949320 0.107451380 0.626113190 0.705431540 0.933858330 0.174161800 0.100989500 0.184553340 0.176137520 0.654115150 0.952390580 0.621727100 0.533897170 0.515337950 0.595629410 0.151007410 0.433825390 0.174742170 0.600543640 0.683997510 0.174512260 0.155765900 0.763344200 0.594426590 0.105534560 0.433848910 0.174331310 0.101191160 0.684075770 0.175710800 0.654261560 0.441682050 0.752213970 0.648180090 0.444419200 0.688593910 0.645472280 0.790043880 0.680541330 0.720813580 0.261902020 0.681918130 0.391884740 0.541863390 0.680069050 0.880890970 0.137982690 0.663111360 0.587368190 0.435947420 0.790429560 0.661519910 0.555367700 0.657818320 0.455873110 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) 0.84953750 0.30802882 0.06245070 0.85019710 0.38535533 0.44433777 0.09950310 0.30768708 0.19245119 0.09960370 0.38366142 0.31758992 0.86035636 0.54307004 0.43964397 0.10298102 0.53774778 0.30470875 0.84703447 0.45918609 0.06667630 0.84592898 0.23005900 0.44224727 0.09929649 0.45872140 0.19219713 0.09565233 0.22925674 0.31359934 0.35214575 0.65956252 0.51687430 0.85018808 0.30830035 0.56507824 0.84930792 0.38478542 0.93902881 0.09981741 0.30967383 0.69474052 0.10059574 0.38827596 0.81318934 0.85224412 0.53754116 0.95095785 0.10392822 0.54300317 0.82092609 0.85118936 0.46451247 0.55989396 0.84596126 0.22933393 0.94255593 0.10128637 0.46642557 0.69000135 0.09613617 0.23054717 0.81489399 0.34962285 0.30803902 0.06257223 0.35021224 0.38476164 0.44330615 0.59964541 0.30828609 0.19242119 0.60077438 0.38423396 0.31803613 0.35060607 0.54123220 0.43590843 0.60712800 0.54218423 0.31234124 0.35428110 0.45900881 0.06911986 0.34548603 0.22968036 0.44213664 0.60243258 0.46143889 0.19999666 0.59579002 0.22981628 0.31386372 0.34908322 0.30788533 0.56481172 0.35137912 0.38494085 0.93976128 0.59949803 0.30877387 0.69353166 0.60026245 0.38694318 0.81203339 0.35433012 0.53714818 0.95356792 0.60119050 0.54140140 0.81910168 0.35179461 0.46351259 0.56048732 0.34620058 0.22933294 0.94268991 0.60164795 0.46505061 0.69076262 0.59599350 0.23004511 0.81458847 0.59227377 0.66268566 0.74351054 0.33538738 0.59289052 0.52272116 0.11318492 0.58945378 0.20848744 0.33483705 0.17807837 0.54027751 0.08454448 0.17750438 0.21590487 0.36359423 0.58952503 0.04666407 0.10920695 0.60460480 0.78070336 0.33484850 0.17783101 0.04106507 0.08498184 0.18002366 0.71379858 0.87360103 0.59103381 0.54012477 0.61656748 0.59148930 0.20988578 0.83459070 0.17859304 0.54073514 0.58503795 0.17815129 0.21588691 0.86158586 0.59017078 0.04359815 0.59611761 0.59681417 0.74311124 0.83486581 0.17782773 0.04089923 0.58472921 0.17925426 0.71424730 0.01319284 0.59438260 0.14908748 0.93372104 0.17535414 0.60096331 0.18355455 0.17396508 0.15580871 0.26347758 0.59416232 0.10694932 0.10745138 0.62611319 0.70543154 0.93385833 0.17416180 0.10098950 0.18455334 0.17613752 0.65411515 0.95239058 0.62172710 0.53389717 0.51533795 0.59562941 0.15100741 0.43382539 0.17474217 0.60054364 0.68399751 0.17451226 0.15576590 0.76334420 0.59442659 0.10553456 0.43384891 0.17433131 0.10119116 0.68407577 0.17571080 0.65426156 0.44168205 0.75221397 0.64818009 0.44441920 0.68859391 0.64547228 0.79004388 0.68054133 0.72081358 0.26190202 0.68191813 0.39188474 0.54186339 0.68006905 0.88089097 0.13798269 0.66311136 0.58736819 0.43594742 0.79042956 0.66151991 0.55536770 0.65781832 0.45587311 position of ions in cartesian coordinates (Angst): 6.51009082 7.80119950 0.67679447 6.51514540 9.75958616 4.81540394 0.76250221 7.79254453 2.08564358 0.76327311 9.71668586 3.44180454 6.59299682 13.75390045 4.76453601 0.78915385 13.61910783 3.30220795 6.49090985 11.62943875 0.72258840 6.48243837 5.82652025 4.79274865 0.76091893 11.61766992 2.08289027 0.73299337 5.80620205 3.39855758 2.69852810 16.70421229 5.60150118 6.51507628 7.80807632 6.12389981 6.50833152 9.74515250 10.17649936 0.76491079 7.84286135 7.52908365 0.77087522 9.83355462 8.81274431 6.53083192 13.61387493 10.30577747 0.79641234 13.75220688 8.89658948 6.52274918 11.76433572 6.06771642 6.48268573 5.80815698 10.21472368 0.77616758 11.81278727 7.47772403 0.73670108 5.83888374 8.83121804 2.67919486 7.80145783 0.67811153 2.68371142 9.74455025 4.80422401 4.59514274 7.80771517 2.08531847 4.60379415 9.73118612 3.44664023 2.68672938 13.70735494 4.72405299 4.65248258 13.73146625 3.38492323 2.71489150 11.62494892 0.74906989 2.64749400 5.81693073 4.79154972 4.61650110 11.68649362 2.16741580 4.56559850 5.82037307 3.40142274 2.67505962 7.79756544 6.12101146 2.69265333 9.74908896 10.18443733 4.59401335 7.82006879 7.51598292 4.59987118 9.79980037 8.80021698 2.71526714 13.60392224 10.33406348 4.60698292 13.71164014 8.87681787 2.69583728 11.73901256 6.07414681 2.65296966 5.80813191 10.21617565 4.61048841 11.77796476 7.48597411 4.56715779 5.82616846 8.82790704 4.53865313 16.78330956 8.05761703 2.57010703 15.01566389 5.66486512 0.86734736 14.92862432 2.25943259 2.56588980 4.51004841 5.85512785 0.64787280 4.49551143 2.33981721 2.78625894 14.93042881 0.50571066 0.83686378 15.31234209 8.46068530 2.56597754 4.50378373 0.44503284 0.65122434 4.55931522 7.73562080 6.69449205 14.96864048 5.85347256 4.72481826 14.98017631 2.27458677 6.39555199 4.52308305 5.86008730 4.48320431 4.51189520 2.33962257 6.60241860 14.94678321 0.47248449 4.56810886 15.11503503 8.05328972 6.39766019 4.50370066 0.44323559 4.48083841 4.53982924 7.74048369 0.10109805 15.05345260 1.61569978 7.15519770 4.44105402 6.51279564 1.40659687 4.40587441 1.68853950 2.01905504 15.04787375 1.15903759 0.82341067 15.85706787 7.64494501 7.15624977 4.41085658 1.09444947 1.41425070 4.46089406 7.08881595 7.29826425 15.74598488 5.78598244 3.94908624 15.08502956 1.63650656 3.32444735 4.42555515 6.50824757 5.24154132 4.41973240 1.68807556 5.84958294 15.05456670 1.14370547 3.32462758 4.41514962 1.09663491 5.24214103 4.45008686 7.09040263 3.38465372 19.05072145 7.02449616 3.40562877 17.43946708 6.99515092 6.05418526 17.23552583 7.81164418 2.00698137 17.27039494 4.24695682 4.15235334 17.22356477 9.54644447 1.05737515 16.79409093 6.36546179 3.34070867 20.01857712 7.16906326 4.25583822 16.66003834 4.94041542 -------------------------------------------------------------------------------------------------------- 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 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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 4211 (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) : 0.2096516E+04 (-0.1161155E+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 = 24162.15837434 -Hartree energ DENC = -38336.93018903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23026704 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00450885 eigenvalues EBANDS = -539.02505357 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.51624281 eV energy without entropy = 2096.52075166 energy(sigma->0) = 2096.51774576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2239198E+04 (-0.2149705E+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 = 24162.15837434 -Hartree energ DENC = -38336.93018903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23026704 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01599905 eigenvalues EBANDS = -2778.24349131 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.68168703 eV energy without entropy = -142.69768608 energy(sigma->0) = -142.68702004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3237626E+03 (-0.3204052E+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 = 24162.15837434 -Hartree energ DENC = -38336.93018903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23026704 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01498539 eigenvalues EBANDS = -3101.97507361 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.44425377 eV energy without entropy = -466.42926838 energy(sigma->0) = -466.43925864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1277087E+02 (-0.1272318E+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 = 24162.15837434 -Hartree energ DENC = -38336.93018903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23026704 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01705509 eigenvalues EBANDS = -3114.74386896 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.21511882 eV energy without entropy = -479.19806373 energy(sigma->0) = -479.20943379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4536392E+00 (-0.4534333E+00) number of electron 325.9999726 magnetization augmentation part 12.2130418 magnetization Broyden mixing: rms(total) = 0.42710E+01 rms(broyden)= 0.42677E+01 rms(prec ) = 0.44550E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38336.93018903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23026704 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01710359 eigenvalues EBANDS = -3115.19745969 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.66875805 eV energy without entropy = -479.65165446 energy(sigma->0) = -479.66305685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3255534E+02 (-0.1430890E+02) number of electron 325.9999769 magnetization augmentation part 9.4471762 magnetization Broyden mixing: rms(total) = 0.27098E+01 rms(broyden)= 0.27079E+01 rms(prec ) = 0.27702E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9078 0.9078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38742.69823524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48455648 PAW double counting = 19889.95805419 -19220.97768753 entropy T*S EENTRO = 0.00881664 eigenvalues EBANDS = -2696.92917524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.11342216 eV energy without entropy = -447.12223880 energy(sigma->0) = -447.11636104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1832687E+01 (-0.7321380E+01) number of electron 325.9999773 magnetization augmentation part 9.1079532 magnetization Broyden mixing: rms(total) = 0.13633E+01 rms(broyden)= 0.13615E+01 rms(prec ) = 0.14303E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 1.1938 0.7944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38797.41427892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.48682810 PAW double counting = 26855.40087114 -26186.44223056 entropy T*S EENTRO = -0.01491348 eigenvalues EBANDS = -2648.00263414 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.94610933 eV energy without entropy = -448.93119584 energy(sigma->0) = -448.94113816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.2681206E+01 (-0.8072658E+00) number of electron 325.9999774 magnetization augmentation part 9.0691507 magnetization Broyden mixing: rms(total) = 0.89996E+00 rms(broyden)= 0.89805E+00 rms(prec ) = 0.96016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0412 1.4143 1.1843 0.5249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38805.47388498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.03349656 PAW double counting = 30769.27017118 -30099.89768296 entropy T*S EENTRO = -0.01957921 eigenvalues EBANDS = -2640.21767261 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.26490348 eV energy without entropy = -446.24532426 energy(sigma->0) = -446.25837707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.5757995E+00 (-0.1742657E+01) number of electron 325.9999770 magnetization augmentation part 9.4160288 magnetization Broyden mixing: rms(total) = 0.50989E+00 rms(broyden)= 0.50670E+00 rms(prec ) = 0.58921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1447 2.2061 0.9657 0.9657 0.4413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38824.02977635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.60043331 PAW double counting = 33015.64746491 -32346.13514388 entropy T*S EENTRO = -0.00693120 eigenvalues EBANDS = -2623.95699827 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.84070293 eV energy without entropy = -446.83377172 energy(sigma->0) = -446.83839253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) : 0.9215494E+00 (-0.7829480E-01) number of electron 325.9999772 magnetization augmentation part 9.2152223 magnetization Broyden mixing: rms(total) = 0.27433E+00 rms(broyden)= 0.27209E+00 rms(prec ) = 0.29953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1431 2.2700 1.0591 1.0591 0.9196 0.4076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.21440498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49960771 PAW double counting = 34926.70217139 -34257.44333578 entropy T*S EENTRO = -0.05997895 eigenvalues EBANDS = -2597.44346149 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91915355 eV energy without entropy = -445.85917460 energy(sigma->0) = -445.89916057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.8885440E-01 (-0.1727684E+00) number of electron 325.9999773 magnetization augmentation part 9.3138181 magnetization Broyden mixing: rms(total) = 0.36445E+00 rms(broyden)= 0.36247E+00 rms(prec ) = 0.42694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1028 2.2775 1.5558 0.9509 0.9509 0.5266 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38856.97416584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93372948 PAW double counting = 34980.42060372 -34311.11210154 entropy T*S EENTRO = -0.00743987 eigenvalues EBANDS = -2593.30888245 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00800795 eV energy without entropy = -446.00056808 energy(sigma->0) = -446.00552800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4554639E-01 (-0.1987005E+00) number of electron 325.9999774 magnetization augmentation part 9.1262008 magnetization Broyden mixing: rms(total) = 0.33896E+00 rms(broyden)= 0.33593E+00 rms(prec ) = 0.38273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 2.3033 2.3033 0.9519 0.9519 0.9512 0.4891 0.3121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38855.53963459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09486602 PAW double counting = 34949.35048201 -34279.99894730 entropy T*S EENTRO = -0.04400954 eigenvalues EBANDS = -2594.86546669 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96246156 eV energy without entropy = -445.91845202 energy(sigma->0) = -445.94779171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) :-0.1817239E-01 (-0.1699316E+00) number of electron 325.9999772 magnetization augmentation part 9.3183272 magnetization Broyden mixing: rms(total) = 0.34801E+00 rms(broyden)= 0.34561E+00 rms(prec ) = 0.40209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1311 2.4163 2.4163 0.9557 0.9557 0.8997 0.6552 0.4602 0.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38853.98164654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87270208 PAW double counting = 34663.84325791 -33994.35137886 entropy T*S EENTRO = -0.02193757 eigenvalues EBANDS = -2596.38187952 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98063395 eV energy without entropy = -445.95869639 energy(sigma->0) = -445.97332143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.8358402E-01 (-0.3672950E-01) number of electron 325.9999773 magnetization augmentation part 9.2295597 magnetization Broyden mixing: rms(total) = 0.33739E-01 rms(broyden)= 0.27572E-01 rms(prec ) = 0.32543E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 2.4893 2.4893 1.1314 0.9715 0.9715 0.7026 0.7026 0.4562 0.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.78065141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95033175 PAW double counting = 34634.79609809 -33965.29258403 entropy T*S EENTRO = -0.07711711 eigenvalues EBANDS = -2597.53337576 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89704993 eV energy without entropy = -445.81993282 energy(sigma->0) = -445.87134423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9128639E-02 (-0.2050039E-02) number of electron 325.9999772 magnetization augmentation part 9.2242546 magnetization Broyden mixing: rms(total) = 0.46001E-01 rms(broyden)= 0.45591E-01 rms(prec ) = 0.52178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1175 2.5633 2.5633 1.2386 0.9264 0.9264 0.7720 0.7163 0.7163 0.4633 0.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.85536083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98155983 PAW double counting = 34617.64400549 -33948.12960843 entropy T*S EENTRO = -0.07971906 eigenvalues EBANDS = -2597.50730412 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90617857 eV energy without entropy = -445.82645951 energy(sigma->0) = -445.87960555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.6043451E-03 (-0.3396624E-03) number of electron 325.9999773 magnetization augmentation part 9.2275338 magnetization Broyden mixing: rms(total) = 0.26796E-01 rms(broyden)= 0.26795E-01 rms(prec ) = 0.31091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1299 2.8485 2.3265 1.6757 0.9837 0.9837 0.8769 0.6870 0.6870 0.6185 0.4532 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.93893031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01224418 PAW double counting = 34590.31913376 -33920.79971667 entropy T*S EENTRO = -0.07907587 eigenvalues EBANDS = -2597.46068655 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90678292 eV energy without entropy = -445.82770704 energy(sigma->0) = -445.88042429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1877228E-02 (-0.1468313E-03) number of electron 325.9999773 magnetization augmentation part 9.2259090 magnetization Broyden mixing: rms(total) = 0.21487E-01 rms(broyden)= 0.21485E-01 rms(prec ) = 0.25291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1469 2.9765 2.2176 2.2176 0.8226 0.8226 0.8425 0.8425 0.8413 0.8413 0.4573 0.5928 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38853.15811776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04967149 PAW double counting = 34583.10090170 -33913.58452248 entropy T*S EENTRO = -0.07957952 eigenvalues EBANDS = -2597.27726213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90866014 eV energy without entropy = -445.82908063 energy(sigma->0) = -445.88213364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2858387E-02 (-0.4542214E-03) number of electron 325.9999773 magnetization augmentation part 9.2404116 magnetization Broyden mixing: rms(total) = 0.36286E-01 rms(broyden)= 0.36034E-01 rms(prec ) = 0.42275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2113 3.3636 2.3542 2.3542 0.9693 0.9693 1.0019 1.0019 0.7772 0.7772 0.7158 0.7158 0.4580 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38853.08684146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04813504 PAW double counting = 34569.16021337 -33899.64640742 entropy T*S EENTRO = -0.07916707 eigenvalues EBANDS = -2597.34769953 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91151853 eV energy without entropy = -445.83235146 energy(sigma->0) = -445.88512951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.2314050E-02 (-0.5388838E-03) number of electron 325.9999773 magnetization augmentation part 9.2238820 magnetization Broyden mixing: rms(total) = 0.28858E-01 rms(broyden)= 0.28567E-01 rms(prec ) = 0.32941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 3.2675 2.4986 2.4986 1.8452 0.9237 0.9237 0.9722 0.9722 0.7652 0.7652 0.6361 0.6361 0.4591 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.57271794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04859245 PAW double counting = 34563.52968016 -33894.01714343 entropy T*S EENTRO = -0.07928501 eigenvalues EBANDS = -2597.86320734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91383258 eV energy without entropy = -445.83454757 energy(sigma->0) = -445.88740424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1462334E-02 (-0.1096521E-03) number of electron 325.9999773 magnetization augmentation part 9.2342248 magnetization Broyden mixing: rms(total) = 0.53182E-02 rms(broyden)= 0.50753E-02 rms(prec ) = 0.60385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 3.9131 2.6498 2.2073 2.2073 0.9505 0.9505 0.9836 0.9836 0.7581 0.7581 0.2882 0.4588 0.6979 0.6979 0.6541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.27183049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03147603 PAW double counting = 34563.82798650 -33894.31168814 entropy T*S EENTRO = -0.07923966 eigenvalues EBANDS = -2598.15224770 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91529492 eV energy without entropy = -445.83605526 energy(sigma->0) = -445.88888170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.9877194E-03 (-0.3468078E-04) number of electron 325.9999773 magnetization augmentation part 9.2311401 magnetization Broyden mixing: rms(total) = 0.80730E-02 rms(broyden)= 0.80515E-02 rms(prec ) = 0.93448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 4.7807 2.6228 2.4934 1.6443 1.1980 1.1980 1.0263 1.0263 0.7732 0.7732 0.2882 0.4590 0.7175 0.7175 0.7043 0.5965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.24655198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04066671 PAW double counting = 34565.62495393 -33896.10963395 entropy T*S EENTRO = -0.07939997 eigenvalues EBANDS = -2598.18656590 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91628264 eV energy without entropy = -445.83688266 energy(sigma->0) = -445.88981598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.4803166E-03 (-0.3344631E-04) number of electron 325.9999773 magnetization augmentation part 9.2322621 magnetization Broyden mixing: rms(total) = 0.56958E-02 rms(broyden)= 0.56324E-02 rms(prec ) = 0.63380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 5.1970 2.9907 2.4107 1.6516 1.2932 1.2932 0.9387 0.9387 0.7965 0.7965 0.2882 0.7624 0.7624 0.6861 0.6861 0.4590 0.6156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.36482922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04977901 PAW double counting = 34572.38190589 -33902.86915137 entropy T*S EENTRO = -0.07951502 eigenvalues EBANDS = -2598.07520079 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91676295 eV energy without entropy = -445.83724794 energy(sigma->0) = -445.89025795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.2404661E-03 (-0.5003256E-05) number of electron 325.9999773 magnetization augmentation part 9.2331724 magnetization Broyden mixing: rms(total) = 0.64499E-02 rms(broyden)= 0.64454E-02 rms(prec ) = 0.73105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 5.9384 2.9714 2.3419 1.7562 1.7562 1.0280 1.0280 0.9753 0.9753 0.2882 0.7880 0.7880 0.7629 0.7629 0.4590 0.6749 0.6749 0.5945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.25894381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04385105 PAW double counting = 34573.30210742 -33903.78815351 entropy T*S EENTRO = -0.07953168 eigenvalues EBANDS = -2598.17658143 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91700342 eV energy without entropy = -445.83747173 energy(sigma->0) = -445.89049286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1250556E-03 (-0.5572310E-05) number of electron 325.9999773 magnetization augmentation part 9.2334392 magnetization Broyden mixing: rms(total) = 0.42639E-02 rms(broyden)= 0.42628E-02 rms(prec ) = 0.49085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 6.1242 2.9927 2.4036 1.8064 1.8064 0.9900 0.9900 0.9141 0.9141 0.9705 0.9705 0.2882 0.7789 0.7789 0.4590 0.7155 0.7155 0.6585 0.6585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.19742080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04093570 PAW double counting = 34571.06464156 -33901.55069519 entropy T*S EENTRO = -0.07955057 eigenvalues EBANDS = -2598.23528772 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91712847 eV energy without entropy = -445.83757790 energy(sigma->0) = -445.89061162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1256 total energy-change (2. order) :-0.1161667E-03 (-0.2722171E-05) number of electron 325.9999773 magnetization augmentation part 9.2319886 magnetization Broyden mixing: rms(total) = 0.14741E-02 rms(broyden)= 0.14093E-02 rms(prec ) = 0.16552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 7.0719 3.1117 2.5381 2.5381 1.5281 0.9815 0.9815 1.1013 1.1013 0.9739 0.9739 0.2882 0.7928 0.7928 0.4590 0.7497 0.7497 0.7071 0.7071 0.6191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.18324883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04175013 PAW double counting = 34572.50688085 -33902.99311022 entropy T*S EENTRO = -0.07953205 eigenvalues EBANDS = -2598.25023308 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91724464 eV energy without entropy = -445.83771259 energy(sigma->0) = -445.89073396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.1145026E-03 (-0.1043760E-05) number of electron 325.9999773 magnetization augmentation part 9.2321957 magnetization Broyden mixing: rms(total) = 0.47129E-03 rms(broyden)= 0.47111E-03 rms(prec ) = 0.53321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4311 7.2031 3.2790 2.7015 2.3558 1.5045 1.1839 1.1839 0.9823 0.9823 0.9337 0.9337 0.2882 0.7883 0.7883 0.8018 0.8018 0.8457 0.4590 0.7142 0.7142 0.6084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.17119449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04153696 PAW double counting = 34572.54340801 -33903.02943921 entropy T*S EENTRO = -0.07952094 eigenvalues EBANDS = -2598.26239801 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91735914 eV energy without entropy = -445.83783820 energy(sigma->0) = -445.89085216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.2746184E-04 (-0.2054524E-06) number of electron 325.9999773 magnetization augmentation part 9.2321233 magnetization Broyden mixing: rms(total) = 0.38554E-03 rms(broyden)= 0.38549E-03 rms(prec ) = 0.45041E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 7.4305 2.9754 2.9754 2.5262 1.6528 1.6528 1.0194 1.0194 1.2376 1.2376 0.9788 0.9788 0.2882 0.7932 0.7932 0.4590 0.7632 0.7632 0.8170 0.6957 0.6957 0.6080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.18665655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04289287 PAW double counting = 34573.11493866 -33903.60141910 entropy T*S EENTRO = -0.07951930 eigenvalues EBANDS = -2598.24787173 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91738660 eV energy without entropy = -445.83786730 energy(sigma->0) = -445.89088017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2993121E-04 (-0.1954821E-06) number of electron 325.9999773 magnetization augmentation part 9.2320091 magnetization Broyden mixing: rms(total) = 0.37497E-03 rms(broyden)= 0.37490E-03 rms(prec ) = 0.44039E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 7.5800 3.7946 2.9600 2.3940 1.9091 1.9091 1.1835 1.1835 1.0110 1.0110 0.9595 0.9595 0.2882 0.7865 0.7865 0.4590 0.8467 0.8467 0.7652 0.7652 0.6946 0.6946 0.6106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.18598127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04318117 PAW double counting = 34572.37409235 -33902.86089007 entropy T*S EENTRO = -0.07952914 eigenvalues EBANDS = -2598.24853812 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91741654 eV energy without entropy = -445.83788739 energy(sigma->0) = -445.89090682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1405093E-04 (-0.1031306E-06) number of electron 325.9999773 magnetization augmentation part 9.2319364 magnetization Broyden mixing: rms(total) = 0.64266E-03 rms(broyden)= 0.64233E-03 rms(prec ) = 0.74142E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4903 7.6160 3.9929 2.9825 2.4476 2.1724 1.7091 1.1280 1.1280 1.0167 1.0167 0.9947 0.9947 0.2882 0.9773 0.9773 0.7999 0.7999 0.4590 0.7667 0.7667 0.6993 0.6993 0.7254 0.6090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.17777010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04292455 PAW double counting = 34572.46879400 -33902.95556022 entropy T*S EENTRO = -0.07952810 eigenvalues EBANDS = -2598.25653925 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91743059 eV energy without entropy = -445.83790249 energy(sigma->0) = -445.89092122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3863865E-05 (-0.2967213E-07) number of electron 325.9999773 magnetization augmentation part 9.2319364 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24162.15837434 -Hartree energ DENC = -38852.17359234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04277179 PAW double counting = 34572.43763484 -33902.92425145 entropy T*S EENTRO = -0.07952774 eigenvalues EBANDS = -2598.26071810 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91743445 eV energy without entropy = -445.83790671 energy(sigma->0) = -445.89092520 -------------------------------------------------------------------------------------------------------- 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 -89.9299 2 -89.9362 3 -89.9264 4 -89.9208 5 -90.0656 6 -90.0870 7 -89.8111 8 -90.2785 9 -89.8079 10 -90.2713 11 -89.8083 12 -89.9010 13 -89.9369 14 -89.9298 15 -90.0196 16 -90.2258 17 -90.2009 18 -89.9119 19 -90.2619 20 -89.9719 21 -90.2769 22 -89.9317 23 -89.9465 24 -89.9306 25 -89.9074 26 -90.0020 27 -90.1506 28 -89.8136 29 -90.2800 30 -89.8329 31 -90.2746 32 -89.9026 33 -89.9490 34 -89.9125 35 -89.9811 36 -90.2046 37 -90.3079 38 -89.9169 39 -90.2633 40 -89.9710 41 -90.2744 42 -90.0619 43 -76.0738 44 -76.8596 45 -77.0491 46 -77.0506 47 -76.8015 48 -76.2393 49 -77.0521 50 -77.0576 51 -76.3579 52 -76.8294 53 -77.0433 54 -77.0502 55 -76.8436 56 -76.5399 57 -77.0523 58 -77.0470 59 -40.0679 60 -40.3596 61 -40.3884 62 -39.9268 63 -39.5465 64 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-.726E+01 0.866E-02 0.803E-02 0.378E-02 0.142E+02 -.825E+03 -.283E+02 -.165E+02 0.871E+03 0.353E+02 0.238E+01 -.457E+02 -.709E+01 0.147E-03 -.948E-02 -.601E-03 -.234E+03 -.694E+03 0.233E+03 0.267E+03 0.696E+03 -.247E+03 -.333E+02 -.152E+01 0.136E+02 -.334E-02 0.955E-02 0.129E-01 ----------------------------------------------------------------------------------------------- -.807E+02 0.669E+02 0.420E+02 -.568E-13 0.261E-11 0.114E-12 0.807E+02 -.669E+02 -.419E+02 -.188E-02 0.102E+00 0.993E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51009 7.80120 0.67679 0.002370 -0.000115 0.002488 6.51515 9.75959 4.81540 0.002663 -0.002101 -0.005474 0.76250 7.79254 2.08564 0.001223 0.000542 -0.000236 0.76327 9.71669 3.44180 0.001524 -0.006060 0.013456 6.59300 13.75390 4.76454 -0.025406 -0.020052 0.043340 0.78915 13.61911 3.30221 0.052871 0.022696 0.026053 6.49091 11.62944 0.72259 0.029647 -0.021273 -0.002195 6.48244 5.82652 4.79275 0.000143 -0.002793 -0.002289 0.76092 11.61767 2.08289 0.007354 -0.010966 0.009075 0.73299 5.80620 3.39856 0.001883 -0.002076 0.003336 2.69853 16.70421 5.60150 -0.444601 -0.163299 0.224466 6.51508 7.80808 6.12390 0.000132 -0.004572 0.007081 6.50833 9.74515 10.17650 0.008218 -0.013799 -0.010033 0.76491 7.84286 7.52908 0.002373 -0.006827 -0.000712 0.77088 9.83355 8.81274 0.001163 0.011919 0.003399 6.53083 13.61387 10.30578 0.034076 0.028494 -0.004172 0.79641 13.75221 8.89659 0.003052 0.366018 -0.135136 6.52275 11.76434 6.06772 0.006685 -0.019010 0.017536 6.48269 5.80816 10.21472 0.000538 -0.000364 -0.001215 0.77617 11.81279 7.47772 0.002264 0.062958 0.028726 0.73670 5.83888 8.83122 0.001178 -0.000591 0.001460 2.67919 7.80146 0.67811 0.000704 0.000401 0.002959 2.68371 9.74455 4.80422 -0.001647 0.048557 0.007597 4.59514 7.80772 2.08532 0.001389 -0.009436 0.000417 4.60379 9.73119 3.44664 -0.001339 -0.019205 0.010146 2.68673 13.70735 4.72405 0.064777 -0.012253 -0.011905 4.65248 13.73147 3.38492 -0.018417 0.000142 -0.011952 2.71489 11.62495 0.74907 -0.017174 -0.017857 -0.005887 2.64749 5.81693 4.79155 0.002061 0.002168 -0.006019 4.61650 11.68649 2.16742 0.005500 -0.041316 -0.038712 4.56560 5.82037 3.40142 0.001037 -0.005015 0.001175 2.67506 7.79757 6.12101 0.001779 0.012838 0.001719 2.69265 9.74909 10.18444 -0.006758 -0.002357 -0.006098 4.59401 7.82007 7.51598 -0.000804 0.001567 0.003225 4.59987 9.79980 8.80022 -0.002135 -0.007645 0.010445 2.71527 13.60392 10.33406 -0.020215 0.014591 -0.012915 4.60698 13.71164 8.87682 -0.010613 0.110635 -0.064114 2.69584 11.73901 6.07415 -0.010696 0.116614 -0.022683 2.65297 5.80813 10.21618 0.001470 -0.001175 -0.000535 4.61049 11.77796 7.48597 -0.007889 -0.012651 -0.006577 4.56716 5.82617 8.82791 0.001896 -0.002696 0.000301 4.53865 16.78331 8.05762 -0.105416 0.031620 0.068848 2.57011 15.01566 5.66487 -0.166476 -0.300562 0.111146 0.86735 14.92862 2.25943 0.004963 0.010393 -0.007049 2.56589 4.51005 5.85513 0.000246 0.011074 -0.002613 0.64787 4.49551 2.33982 0.000467 0.003100 0.004019 2.78626 14.93043 0.50571 0.026568 -0.005960 0.009873 0.83686 15.31234 8.46069 -0.013518 -0.841875 0.837187 2.56598 4.50378 0.44503 -0.000374 0.004608 -0.004480 0.65122 4.55932 7.73562 -0.001085 0.004664 0.005742 6.69449 14.96864 5.85347 0.025019 -0.092376 -0.008236 4.72482 14.98018 2.27459 0.036569 -0.002644 -0.013522 6.39555 4.52308 5.86009 -0.000791 0.000546 -0.003815 4.48320 4.51190 2.33962 -0.001280 0.003877 0.002943 6.60242 14.94678 0.47248 0.001827 -0.011639 0.013546 4.56811 15.11504 8.05329 -0.003374 0.098604 0.060345 6.39766 4.50370 0.44324 -0.001019 0.003499 -0.004432 4.48084 4.53983 7.74048 0.000189 0.002447 0.005311 0.10110 15.05345 1.61570 -0.026448 0.009815 -0.027422 7.15520 4.44105 6.51280 0.004851 -0.002301 0.002241 1.40660 4.40587 1.68854 0.004114 -0.003870 -0.003041 2.01906 15.04787 1.15904 0.003105 0.003322 -0.003668 0.82341 15.85707 7.64495 0.130973 0.450918 -0.759883 7.15625 4.41086 1.09445 0.004793 -0.003571 0.001990 1.41425 4.46089 7.08882 0.003700 -0.003109 -0.002554 7.29826 15.74598 5.78598 0.056865 0.136470 -0.002245 3.94909 15.08503 1.63651 -0.025924 0.010971 0.009256 3.32445 4.42556 6.50825 0.005854 -0.002747 0.002292 5.24154 4.41973 1.68808 0.004092 -0.002044 -0.002170 5.84958 15.05457 1.14371 -0.031615 0.028885 0.015260 3.32463 4.41515 1.09663 0.004456 -0.003406 0.003379 5.24214 4.45009 7.09040 0.004963 -0.005573 -0.003246 3.38465 19.05072 7.02450 -0.090114 0.007331 0.165176 3.40563 17.43947 6.99515 0.073674 0.048061 -0.213152 6.05419 17.23553 7.81164 -0.288464 -0.018662 -0.009884 2.00698 17.27039 4.24696 0.289351 0.104436 0.174309 4.15235 17.22356 9.54644 0.124607 -0.096651 0.060397 1.05738 16.79409 6.36546 0.309782 -0.121333 -0.143003 3.34071 20.01858 7.16906 0.030272 0.163010 -0.060563 4.25584 16.66004 4.94042 -0.067675 -0.013963 -0.347821 ----------------------------------------------------------------------------------- total drift: 0.021664 0.023115 0.059678 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9174344509 eV energy without entropy= -445.8379067119 energy(sigma->0) = -445.89092520 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.720 5 0.705 0.919 0.173 1.797 6 0.714 0.920 0.153 1.788 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.597 0.888 0.452 1.937 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.718 0.905 0.153 1.776 17 0.708 0.899 0.179 1.785 18 0.727 0.919 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.910 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.929 0.061 1.714 24 0.725 0.924 0.057 1.705 25 0.723 0.935 0.063 1.721 26 0.706 0.923 0.184 1.813 27 0.715 0.903 0.153 1.770 28 0.727 0.938 0.059 1.724 29 0.707 0.914 0.148 1.769 30 0.728 0.929 0.058 1.716 31 0.707 0.915 0.148 1.769 32 0.725 0.927 0.057 1.709 33 0.723 0.929 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 0.907 0.154 1.779 37 0.707 0.903 0.175 1.785 38 0.727 0.918 0.055 1.700 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.628 0.945 0.475 2.048 43 1.242 2.959 0.006 4.208 44 1.247 2.939 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.240 2.960 0.008 4.209 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.947 0.009 4.200 52 1.247 2.939 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 2.936 0.009 4.193 56 1.238 2.963 0.005 4.205 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.135 0.006 0.000 0.141 63 0.139 0.006 0.000 0.146 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 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 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.132 0.007 0.000 0.139 74 1.009 2.076 0.006 3.091 75 1.475 3.745 0.006 5.226 76 1.474 3.748 0.005 5.227 77 1.474 3.748 0.006 5.228 78 1.471 3.733 0.003 5.207 79 1.471 3.743 0.007 5.220 80 1.476 3.729 0.004 5.209 -------------------------------------------------- tot 61.81 110.32 5.02 177.15 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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): 821.891 User time (sec): 820.091 System time (sec): 1.800 Elapsed time (sec): 821.883 Maximum memory used (kb): 1601008. Average memory used (kb): N/A Minor page faults: 175448 Major page faults: 0 Voluntary context switches: 8711