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 12:33:46 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 3 2.35 2 2.35 23 2.35 5 0.861 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.37 5 2.37 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.349 0.659 0.518- 76 1.62 43 1.71 80 1.72 74 1.73 78 1.79 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 1.60 16 2.39 36 2.40 20 2.40 18 0.851 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 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 22 2.38 1 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 0.350 0.541 0.436- 43 1.63 6 2.37 27 2.38 38 2.38 27 0.607 0.543 0.313- 52 1.67 26 2.38 5 2.38 30 2.39 28 0.354 0.459 0.069- 33 2.34 36 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 0.462 0.201- 25 2.34 7 2.37 28 2.37 27 2.39 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 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.600 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40 38 0.352 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.691- 35 2.38 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 0.594 0.663 0.743- 75 1.60 77 1.60 56 1.66 74 1.69 43 0.329 0.591 0.526- 26 1.63 11 1.71 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.01 36 1.67 48 0.109 0.604 0.782- 63 1.01 17 1.60 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.874 0.591 0.540- 66 0.99 5 1.63 52 0.617 0.591 0.209- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.596 0.597 0.743- 37 1.63 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.107 0.627 0.705- 48 1.01 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.953 0.622 0.535- 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 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.442 0.752 0.647- 79 0.98 74 0.448 0.688 0.643- 42 1.69 11 1.73 75 0.791 0.681 0.721- 42 1.60 76 0.265 0.682 0.392- 11 1.62 77 0.540 0.680 0.880- 42 1.60 78 0.138 0.663 0.588- 11 1.79 79 0.436 0.790 0.662- 73 0.98 80 0.555 0.658 0.455- 11 1.72 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) 0.849559370 0.308060500 0.062384670 0.850242170 0.385375420 0.444297320 0.099509870 0.307713860 0.192374270 0.099687820 0.383673050 0.317570890 0.860671840 0.543212660 0.439645180 0.102880260 0.537741060 0.304617640 0.846880440 0.459252680 0.066730590 0.845956860 0.230099950 0.442253370 0.099294680 0.458717130 0.192027950 0.095663910 0.229297470 0.313590080 0.348817540 0.658627670 0.517827130 0.850258490 0.308342020 0.565101990 0.849305110 0.384831090 0.939006120 0.099848230 0.309735850 0.694789240 0.100715950 0.388376550 0.813198630 0.852386470 0.537629660 0.950855950 0.104198550 0.543104060 0.820785360 0.851323740 0.464517010 0.559950980 0.845971530 0.229356470 0.942521380 0.101364220 0.466471630 0.689982830 0.096134710 0.230585050 0.814911890 0.349654520 0.308084720 0.062530850 0.350294970 0.384686270 0.443314350 0.599679860 0.308326890 0.192365790 0.600799140 0.384334150 0.317932470 0.349565020 0.540524300 0.435595410 0.606962210 0.542683210 0.313166070 0.354468930 0.459024280 0.069202700 0.345484290 0.229705260 0.442148930 0.602321920 0.461747250 0.200525680 0.595801320 0.229862170 0.313876250 0.349072080 0.307878410 0.564851850 0.351544520 0.384979020 0.939687620 0.599528190 0.308800290 0.693505800 0.600346490 0.386986870 0.811944840 0.354485250 0.537193150 0.953606650 0.601247420 0.541537100 0.818880260 0.351768590 0.463228440 0.560501640 0.346211640 0.229368270 0.942678910 0.601634050 0.465092290 0.690596190 0.595989140 0.230082760 0.814595230 0.593528070 0.662511860 0.743031860 0.329163110 0.591378850 0.526011240 0.113215220 0.589514010 0.208435650 0.334831190 0.178085540 0.540238820 0.084548010 0.177540170 0.215925100 0.363542350 0.589585670 0.046674910 0.109300300 0.603865270 0.781650910 0.334865690 0.177876900 0.041051170 0.085026440 0.180074820 0.713808800 0.873791970 0.591006130 0.540448880 0.617133680 0.591430430 0.209137570 0.834576020 0.178629140 0.540714750 0.585039050 0.178202100 0.215901440 0.861802950 0.590238540 0.043530250 0.595753680 0.596880850 0.742858970 0.834871420 0.177862430 0.040878650 0.584735390 0.179302260 0.714257590 0.013223380 0.594416600 0.148891220 0.933725170 0.175374420 0.600941220 0.183556820 0.174000580 0.155809060 0.263455870 0.594199640 0.107041840 0.107465440 0.626784910 0.705268510 0.933867250 0.174204260 0.100993630 0.184582010 0.176188430 0.654079850 0.953262660 0.621625470 0.535158580 0.515429210 0.595737190 0.150653680 0.433815040 0.174757050 0.600531460 0.684022480 0.174559350 0.155782770 0.763388360 0.594381100 0.105603420 0.433886460 0.174372070 0.101180670 0.684083880 0.175762860 0.654245990 0.441909840 0.752127160 0.647043790 0.447863410 0.688400620 0.642918060 0.790655460 0.680735740 0.721209750 0.264612530 0.682257500 0.392498040 0.540477440 0.680231890 0.879509100 0.138277840 0.663092620 0.587667810 0.436186010 0.790424690 0.662006020 0.555040280 0.657969250 0.454729350 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) 0.84955937 0.30806050 0.06238467 0.85024217 0.38537542 0.44429732 0.09950987 0.30771386 0.19237427 0.09968782 0.38367305 0.31757089 0.86067184 0.54321266 0.43964518 0.10288026 0.53774106 0.30461764 0.84688044 0.45925268 0.06673059 0.84595686 0.23009995 0.44225337 0.09929468 0.45871713 0.19202795 0.09566391 0.22929747 0.31359008 0.34881754 0.65862767 0.51782713 0.85025849 0.30834202 0.56510199 0.84930511 0.38483109 0.93900612 0.09984823 0.30973585 0.69478924 0.10071595 0.38837655 0.81319863 0.85238647 0.53762966 0.95085595 0.10419855 0.54310406 0.82078536 0.85132374 0.46451701 0.55995098 0.84597153 0.22935647 0.94252138 0.10136422 0.46647163 0.68998283 0.09613471 0.23058505 0.81491189 0.34965452 0.30808472 0.06253085 0.35029497 0.38468627 0.44331435 0.59967986 0.30832689 0.19236579 0.60079914 0.38433415 0.31793247 0.34956502 0.54052430 0.43559541 0.60696221 0.54268321 0.31316607 0.35446893 0.45902428 0.06920270 0.34548429 0.22970526 0.44214893 0.60232192 0.46174725 0.20052568 0.59580132 0.22986217 0.31387625 0.34907208 0.30787841 0.56485185 0.35154452 0.38497902 0.93968762 0.59952819 0.30880029 0.69350580 0.60034649 0.38698687 0.81194484 0.35448525 0.53719315 0.95360665 0.60124742 0.54153710 0.81888026 0.35176859 0.46322844 0.56050164 0.34621164 0.22936827 0.94267891 0.60163405 0.46509229 0.69059619 0.59598914 0.23008276 0.81459523 0.59352807 0.66251186 0.74303186 0.32916311 0.59137885 0.52601124 0.11321522 0.58951401 0.20843565 0.33483119 0.17808554 0.54023882 0.08454801 0.17754017 0.21592510 0.36354235 0.58958567 0.04667491 0.10930030 0.60386527 0.78165091 0.33486569 0.17787690 0.04105117 0.08502644 0.18007482 0.71380880 0.87379197 0.59100613 0.54044888 0.61713368 0.59143043 0.20913757 0.83457602 0.17862914 0.54071475 0.58503905 0.17820210 0.21590144 0.86180295 0.59023854 0.04353025 0.59575368 0.59688085 0.74285897 0.83487142 0.17786243 0.04087865 0.58473539 0.17930226 0.71425759 0.01322338 0.59441660 0.14889122 0.93372517 0.17537442 0.60094122 0.18355682 0.17400058 0.15580906 0.26345587 0.59419964 0.10704184 0.10746544 0.62678491 0.70526851 0.93386725 0.17420426 0.10099363 0.18458201 0.17618843 0.65407985 0.95326266 0.62162547 0.53515858 0.51542921 0.59573719 0.15065368 0.43381504 0.17475705 0.60053146 0.68402248 0.17455935 0.15578277 0.76338836 0.59438110 0.10560342 0.43388646 0.17437207 0.10118067 0.68408388 0.17576286 0.65424599 0.44190984 0.75212716 0.64704379 0.44786341 0.68840062 0.64291806 0.79065546 0.68073574 0.72120975 0.26461253 0.68225750 0.39249804 0.54047744 0.68023189 0.87950910 0.13827784 0.66309262 0.58766781 0.43618601 0.79042469 0.66200602 0.55504028 0.65796925 0.45472935 position of ions in cartesian coordinates (Angst): 6.51025841 7.80200184 0.67607889 6.51549077 9.76009496 4.81496557 0.76255408 7.79322276 2.08480998 0.76391773 9.71698040 3.44159830 6.59541438 13.75751247 4.76454912 0.78838172 13.61893763 3.30122057 6.48972950 11.63112522 0.72317675 6.48265201 5.82755735 4.79281476 0.76090506 11.61756178 2.08105682 0.73308211 5.80723358 3.39845723 2.67302369 16.68053610 5.61182724 6.51561583 7.80913167 6.12415719 6.50830999 9.74630915 10.17625346 0.76514697 7.84443208 7.52961164 0.77179640 9.83610218 8.81284498 6.53192276 13.61611630 10.30467315 0.79848391 13.75476204 8.89506435 6.52377895 11.76445070 6.06833436 6.48276443 5.80872783 10.21434925 0.77676415 11.81395380 7.47752332 0.73668990 5.83984309 8.83141203 2.67943755 7.80261524 0.67766308 2.68434538 9.74264141 4.80431287 4.59540674 7.80874848 2.08471808 4.60398389 9.73372355 3.44551684 2.67875170 13.68942653 4.72066071 4.65121211 13.74410351 3.39386212 2.71633086 11.62534072 0.74996765 2.64748066 5.81756136 4.79168291 4.61565311 11.69430320 2.17314893 4.56568510 5.82153529 3.40155853 2.67497426 7.79739019 6.12144636 2.69392081 9.75005566 10.18363906 4.59424447 7.82073790 7.51570267 4.60051519 9.80090687 8.79925734 2.71645592 13.60506116 10.33448320 4.60741910 13.71507690 8.87441829 2.69563788 11.73181612 6.07430200 2.65305442 5.80902668 10.21605644 4.61038189 11.77902035 7.48417047 4.56712438 5.82712200 8.82798030 4.54826495 16.77890787 8.05242946 2.52240983 14.97737903 5.70052057 0.86757955 14.93014972 2.25887133 2.56584489 4.51023000 5.85470855 0.64789986 4.49641785 2.34003645 2.78586138 14.93196460 0.50582814 0.83757913 15.29361260 8.47095414 2.56610927 4.50494594 0.44488220 0.65156611 4.56061091 7.73573156 6.69595525 14.96793945 5.85698503 4.72915710 14.97868536 2.26647822 6.39543950 4.52399733 5.85986633 4.48321274 4.51318203 2.33978004 6.60408219 14.94849931 0.47174864 4.56532003 15.11672378 8.05055580 6.39770318 4.50457947 0.44301256 4.48088577 4.54104490 7.74059521 0.10133208 15.05431369 1.61357286 7.15522935 4.44156764 6.51255625 1.40661427 4.40677349 1.68854329 2.01888868 15.04881892 1.16004025 0.82351841 15.87407999 7.64317821 7.15631812 4.41193193 1.09449423 1.41447040 4.46218342 7.08843340 7.30494709 15.74341098 5.79965267 3.94978558 15.08775922 1.63267310 3.32436803 4.42593200 6.50811557 5.24173267 4.42092501 1.68825838 5.84992134 15.05341461 1.14445172 3.32491533 4.41618192 1.09652123 5.24220318 4.45140534 7.09023390 3.38639929 19.04852288 7.01218178 3.43202210 17.43457178 6.96747017 6.05887186 17.24044950 7.81593758 2.02775228 17.27898990 4.25360331 4.14173267 17.22768889 9.53146879 1.05963692 16.79361631 6.36870885 3.34253701 20.01845378 7.17433136 4.25332917 16.66386082 4.92802020 -------------------------------------------------------------------------------------------------------- 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 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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 2358 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) : 0.2096052E+04 (-0.1161095E+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 = 24182.47487382 -Hartree energ DENC = -38358.46243274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20243503 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00444604 eigenvalues EBANDS = -538.24574755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.05203541 eV energy without entropy = 2096.05648145 energy(sigma->0) = 2096.05351743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2238016E+04 (-0.2149289E+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 = 24182.47487382 -Hartree energ DENC = -38358.46243274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20243503 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02136317 eigenvalues EBANDS = -2776.28796912 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.96437695 eV energy without entropy = -141.98574012 energy(sigma->0) = -141.97149801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3243620E+03 (-0.3209632E+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 = 24182.47487382 -Hartree energ DENC = -38358.46243274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20243503 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01419470 eigenvalues EBANDS = -3100.61441510 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.32638080 eV energy without entropy = -466.31218610 energy(sigma->0) = -466.32164923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1274743E+02 (-0.1269617E+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 = 24182.47487382 -Hartree energ DENC = -38358.46243274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20243503 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01610617 eigenvalues EBANDS = -3113.35993374 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.07381091 eV energy without entropy = -479.05770474 energy(sigma->0) = -479.06844219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4555015E+00 (-0.4552609E+00) number of electron 325.9999889 magnetization augmentation part 12.1981615 magnetization Broyden mixing: rms(total) = 0.42680E+01 rms(broyden)= 0.42647E+01 rms(prec ) = 0.44516E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38358.46243274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20243503 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01616360 eigenvalues EBANDS = -3113.81537782 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.52931242 eV energy without entropy = -479.51314882 energy(sigma->0) = -479.52392455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3227718E+02 (-0.1429741E+02) number of electron 325.9999906 magnetization augmentation part 9.4319624 magnetization Broyden mixing: rms(total) = 0.27053E+01 rms(broyden)= 0.27034E+01 rms(prec ) = 0.27657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9089 0.9089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38763.32528979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40846165 PAW double counting = 19890.16258033 -19221.16145240 entropy T*S EENTRO = 0.00789600 eigenvalues EBANDS = -2696.70107252 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.25212870 eV energy without entropy = -447.26002470 energy(sigma->0) = -447.25476070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1630527E+01 (-0.7094671E+01) number of electron 325.9999912 magnetization augmentation part 9.1005217 magnetization Broyden mixing: rms(total) = 0.13610E+01 rms(broyden)= 0.13592E+01 rms(prec ) = 0.14279E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9959 1.1974 0.7944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38817.35855211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.39635811 PAW double counting = 26850.09683155 -26181.10120234 entropy T*S EENTRO = -0.01286593 eigenvalues EBANDS = -2648.25997290 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.88265559 eV energy without entropy = -448.86978966 energy(sigma->0) = -448.87836695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.2501383E+01 (-0.8010208E+00) number of electron 325.9999909 magnetization augmentation part 9.0404038 magnetization Broyden mixing: rms(total) = 0.94391E+00 rms(broyden)= 0.94172E+00 rms(prec ) = 0.10135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0320 1.3718 1.2131 0.5111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38825.55777901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.95410333 PAW double counting = 30779.20327916 -30109.80217736 entropy T*S EENTRO = -0.01045125 eigenvalues EBANDS = -2640.52499517 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.38127226 eV energy without entropy = -446.37082101 energy(sigma->0) = -446.37778851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.5470786E+00 (-0.2027160E+01) number of electron 325.9999912 magnetization augmentation part 9.4117145 magnetization Broyden mixing: rms(total) = 0.52793E+00 rms(broyden)= 0.52434E+00 rms(prec ) = 0.60937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1452 2.2198 0.9660 0.9660 0.4291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38843.31074772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.40438585 PAW double counting = 32939.32533696 -32269.77241513 entropy T*S EENTRO = -0.00687103 eigenvalues EBANDS = -2624.92478785 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.92835088 eV energy without entropy = -446.92147986 energy(sigma->0) = -446.92606054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) : 0.1008928E+01 (-0.7912843E-01) number of electron 325.9999909 magnetization augmentation part 9.2306714 magnetization Broyden mixing: rms(total) = 0.19971E+00 rms(broyden)= 0.19753E+00 rms(prec ) = 0.21445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 2.2897 1.0448 1.0448 0.9304 0.4076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38872.85708276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40695856 PAW double counting = 34945.13077892 -34275.83897998 entropy T*S EENTRO = -0.06571130 eigenvalues EBANDS = -2597.05213468 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91942322 eV energy without entropy = -445.85371192 energy(sigma->0) = -445.89751945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3193379E-01 (-0.8199559E-01) number of electron 325.9999912 magnetization augmentation part 9.2542941 magnetization Broyden mixing: rms(total) = 0.17925E+00 rms(broyden)= 0.17832E+00 rms(prec ) = 0.21062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1057 2.2411 1.5658 0.9368 0.9368 0.5638 0.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38876.95325481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88135277 PAW double counting = 35033.86993714 -34364.54294622 entropy T*S EENTRO = -0.06327617 eigenvalues EBANDS = -2593.49991775 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95135701 eV energy without entropy = -445.88808084 energy(sigma->0) = -445.93026495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2454139E-01 (-0.8439755E-01) number of electron 325.9999909 magnetization augmentation part 9.1286719 magnetization Broyden mixing: rms(total) = 0.30233E+00 rms(broyden)= 0.30069E+00 rms(prec ) = 0.34184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1850 2.3144 2.3144 0.9288 0.9288 0.9391 0.5122 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38875.41862815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95723528 PAW double counting = 34932.18526329 -34262.78778875 entropy T*S EENTRO = -0.04912039 eigenvalues EBANDS = -2595.21960771 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97589840 eV energy without entropy = -445.92677801 energy(sigma->0) = -445.95952494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) :-0.9942532E-01 (-0.2181102E+00) number of electron 325.9999913 magnetization augmentation part 9.3424362 magnetization Broyden mixing: rms(total) = 0.44295E+00 rms(broyden)= 0.44034E+00 rms(prec ) = 0.50999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1007 2.3530 2.3530 0.9210 0.9210 0.8684 0.6606 0.4310 0.2979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38874.26262693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75293062 PAW double counting = 34642.60250222 -33973.07525826 entropy T*S EENTRO = 0.00785545 eigenvalues EBANDS = -2596.45747484 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07532372 eV energy without entropy = -446.08317917 energy(sigma->0) = -446.07794221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1501299E+00 (-0.1815472E-01) number of electron 325.9999911 magnetization augmentation part 9.2614893 magnetization Broyden mixing: rms(total) = 0.13775E+00 rms(broyden)= 0.13700E+00 rms(prec ) = 0.15985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1016 2.4829 2.4829 1.0162 0.9750 0.9750 0.6065 0.6065 0.4535 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38873.69851528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86086557 PAW double counting = 34657.42395083 -33987.91090322 entropy T*S EENTRO = -0.06656983 eigenvalues EBANDS = -2596.89076995 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92519386 eV energy without entropy = -445.85862403 energy(sigma->0) = -445.90300392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1383727E-02 (-0.8046922E-02) number of electron 325.9999910 magnetization augmentation part 9.2223900 magnetization Broyden mixing: rms(total) = 0.29596E-01 rms(broyden)= 0.25987E-01 rms(prec ) = 0.30226E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0911 2.5948 2.5948 1.1229 0.9349 0.9349 0.7072 0.7072 0.5225 0.4752 0.3172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38873.51807501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89449987 PAW double counting = 34639.90352812 -33970.38130129 entropy T*S EENTRO = -0.07769517 eigenvalues EBANDS = -2597.10151468 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92381014 eV energy without entropy = -445.84611496 energy(sigma->0) = -445.89791174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.4809311E-02 (-0.5534632E-03) number of electron 325.9999910 magnetization augmentation part 9.2255397 magnetization Broyden mixing: rms(total) = 0.11351E-01 rms(broyden)= 0.11252E-01 rms(prec ) = 0.14925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0935 2.6923 2.2590 1.5691 0.9858 0.9858 0.8948 0.6536 0.6536 0.5705 0.4482 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38873.31535251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91528738 PAW double counting = 34598.54859838 -33929.01374501 entropy T*S EENTRO = -0.07748141 eigenvalues EBANDS = -2597.34267430 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92861945 eV energy without entropy = -445.85113803 energy(sigma->0) = -445.90279231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.3104200E-02 (-0.2592773E-03) number of electron 325.9999910 magnetization augmentation part 9.2089639 magnetization Broyden mixing: rms(total) = 0.55867E-01 rms(broyden)= 0.55680E-01 rms(prec ) = 0.64251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 2.7906 2.2287 2.2287 0.9830 0.9830 0.7495 0.7495 0.8489 0.5824 0.5824 0.4829 0.3175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38873.45027947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96118687 PAW double counting = 34605.92440574 -33936.39517557 entropy T*S EENTRO = -0.07628721 eigenvalues EBANDS = -2597.25232204 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93172365 eV energy without entropy = -445.85543644 energy(sigma->0) = -445.90629458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9442304E-03 (-0.4175401E-03) number of electron 325.9999910 magnetization augmentation part 9.2273120 magnetization Broyden mixing: rms(total) = 0.19051E-01 rms(broyden)= 0.18461E-01 rms(prec ) = 0.22382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1280 2.9952 2.4083 1.8992 1.1744 0.9148 0.9148 0.7889 0.7889 0.7475 0.6206 0.6206 0.4730 0.3173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38873.47519916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97051274 PAW double counting = 34593.18950791 -33923.66060594 entropy T*S EENTRO = -0.07757159 eigenvalues EBANDS = -2597.23605987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93266788 eV energy without entropy = -445.85509629 energy(sigma->0) = -445.90681068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1751409E-02 (-0.7270108E-04) number of electron 325.9999910 magnetization augmentation part 9.2278658 magnetization Broyden mixing: rms(total) = 0.15010E-01 rms(broyden)= 0.15001E-01 rms(prec ) = 0.17922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1630 3.1074 2.3796 2.3796 1.0387 1.0387 1.0230 1.0230 0.7568 0.7568 0.7283 0.7283 0.5217 0.4825 0.3173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38873.00421047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95682296 PAW double counting = 34569.10988767 -33899.57584489 entropy T*S EENTRO = -0.07782211 eigenvalues EBANDS = -2597.70000047 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93441929 eV energy without entropy = -445.85659718 energy(sigma->0) = -445.90847858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1755869E-02 (-0.5278731E-04) number of electron 325.9999910 magnetization augmentation part 9.2259092 magnetization Broyden mixing: rms(total) = 0.48588E-02 rms(broyden)= 0.48006E-02 rms(prec ) = 0.61088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2495 4.0295 2.4558 1.9885 1.9885 1.0549 1.0549 0.9603 0.9603 0.7565 0.7565 0.6992 0.6992 0.5428 0.4775 0.3173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38872.77506247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95931496 PAW double counting = 34573.20305783 -33903.67265532 entropy T*S EENTRO = -0.07769825 eigenvalues EBANDS = -2597.92987993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93617516 eV energy without entropy = -445.85847690 energy(sigma->0) = -445.91027574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1856710E-02 (-0.3150930E-04) number of electron 325.9999910 magnetization augmentation part 9.2234765 magnetization Broyden mixing: rms(total) = 0.56454E-02 rms(broyden)= 0.55724E-02 rms(prec ) = 0.64693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 4.2470 2.9720 2.3310 1.9847 1.0338 1.0338 1.0000 1.0000 0.9683 0.7578 0.7578 0.7212 0.7212 0.5367 0.4787 0.3173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38872.45252364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95610929 PAW double counting = 34571.40890307 -33901.87652170 entropy T*S EENTRO = -0.07758758 eigenvalues EBANDS = -2598.25315932 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93803187 eV energy without entropy = -445.86044428 energy(sigma->0) = -445.91216934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7878849E-03 (-0.1390831E-04) number of electron 325.9999910 magnetization augmentation part 9.2244268 magnetization Broyden mixing: rms(total) = 0.14746E-02 rms(broyden)= 0.14590E-02 rms(prec ) = 0.17248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 5.2441 3.0187 2.2782 2.2782 1.1047 1.1047 0.9588 0.9588 0.7634 0.7634 0.9734 0.3173 0.8498 0.6871 0.6871 0.4784 0.5380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38872.40132526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95682970 PAW double counting = 34582.43541117 -33912.90475122 entropy T*S EENTRO = -0.07749522 eigenvalues EBANDS = -2598.30423695 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93881975 eV energy without entropy = -445.86132453 energy(sigma->0) = -445.91298801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.3279627E-03 (-0.5053746E-05) number of electron 325.9999910 magnetization augmentation part 9.2242887 magnetization Broyden mixing: rms(total) = 0.11866E-02 rms(broyden)= 0.11861E-02 rms(prec ) = 0.14089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 5.8646 3.3046 2.4501 1.6973 1.6973 1.0413 1.0413 0.9950 0.9950 0.7633 0.7633 0.3173 0.8017 0.8017 0.8065 0.6844 0.4784 0.5396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38872.33356209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95668019 PAW double counting = 34583.00759272 -33913.47581077 entropy T*S EENTRO = -0.07749030 eigenvalues EBANDS = -2598.37330549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93914771 eV energy without entropy = -445.86165741 energy(sigma->0) = -445.91331761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1416 total energy-change (2. order) :-0.1942246E-03 (-0.6785223E-05) number of electron 325.9999910 magnetization augmentation part 9.2263456 magnetization Broyden mixing: rms(total) = 0.78678E-02 rms(broyden)= 0.78408E-02 rms(prec ) = 0.90417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 6.4025 2.9745 2.1120 2.1120 1.8577 1.1159 1.1159 1.1295 0.9384 0.9384 0.7615 0.7615 0.3173 0.8403 0.8403 0.4786 0.5375 0.6991 0.6991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38872.35900608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95769114 PAW double counting = 34584.98749895 -33915.45666223 entropy T*S EENTRO = -0.07759080 eigenvalues EBANDS = -2598.34802094 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93934194 eV energy without entropy = -445.86175114 energy(sigma->0) = -445.91347834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.3241252E-04 (-0.5137645E-05) number of electron 325.9999910 magnetization augmentation part 9.2243459 magnetization Broyden mixing: rms(total) = 0.10684E-02 rms(broyden)= 0.97974E-03 rms(prec ) = 0.10965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 6.8767 3.2673 2.4757 2.0484 2.0484 1.0716 1.0716 1.0097 1.0097 0.9814 0.9814 0.7591 0.7591 0.3173 0.8579 0.8579 0.4786 0.5374 0.7185 0.7185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38872.32188807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95790142 PAW double counting = 34582.43529365 -33912.90436226 entropy T*S EENTRO = -0.07766747 eigenvalues EBANDS = -2598.38539965 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93937435 eV energy without entropy = -445.86170689 energy(sigma->0) = -445.91348520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.7666125E-04 (-0.1016878E-05) number of electron 325.9999910 magnetization augmentation part 9.2243459 magnetization Broyden mixing: rms(total) = 0.74398E-03 rms(broyden)= 0.73917E-03 rms(prec ) = 0.83936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 7.1752 3.3297 2.5351 2.1307 2.1307 1.2519 1.2519 1.1041 1.1041 1.0561 1.0561 0.7616 0.7616 0.3173 0.8072 0.8072 0.4786 0.5368 0.7464 0.6839 0.6839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38872.29483694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95656432 PAW double counting = 34582.92072796 -33913.38954402 entropy T*S EENTRO = -0.07763784 eigenvalues EBANDS = -2598.41147253 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93945101 eV energy without entropy = -445.86181318 energy(sigma->0) = -445.91357173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.3247202E-04 (-0.5294870E-06) number of electron 325.9999910 magnetization augmentation part 9.2246161 magnetization Broyden mixing: rms(total) = 0.93460E-03 rms(broyden)= 0.93442E-03 rms(prec ) = 0.10869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4524 7.3686 3.2317 2.6120 2.2742 2.1017 1.2173 1.2173 1.1087 1.1087 1.0344 1.0344 0.3173 0.7614 0.7614 0.9514 0.8273 0.8273 0.4786 0.5372 0.7715 0.7048 0.7048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38872.27885608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95594861 PAW double counting = 34582.34046333 -33912.80876345 entropy T*S EENTRO = -0.07760309 eigenvalues EBANDS = -2598.42742083 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93948348 eV energy without entropy = -445.86188039 energy(sigma->0) = -445.91361579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1614327E-04 (-0.2247980E-06) number of electron 325.9999910 magnetization augmentation part 9.2243134 magnetization Broyden mixing: rms(total) = 0.18937E-03 rms(broyden)= 0.17448E-03 rms(prec ) = 0.20038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 7.5357 3.5822 2.7362 2.2127 1.9781 1.2345 1.2345 1.3496 1.1703 1.1703 1.0426 1.0426 1.0188 0.7610 0.7610 0.3173 0.8299 0.8299 0.4786 0.5372 0.7169 0.7169 0.6949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38872.28228237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95677890 PAW double counting = 34582.24752918 -33912.71603936 entropy T*S EENTRO = -0.07760408 eigenvalues EBANDS = -2598.42462992 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93949963 eV energy without entropy = -445.86189555 energy(sigma->0) = -445.91363160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1830073E-04 (-0.1258801E-06) number of electron 325.9999910 magnetization augmentation part 9.2241422 magnetization Broyden mixing: rms(total) = 0.48261E-03 rms(broyden)= 0.48066E-03 rms(prec ) = 0.55250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4890 7.6883 3.5883 2.9072 2.3460 1.8302 1.8302 1.2884 1.2884 1.1069 1.1069 1.1931 1.0038 1.0038 0.7615 0.7615 0.3173 0.8470 0.8470 0.4786 0.5372 0.7076 0.7076 0.8078 0.7808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38872.27831650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95696965 PAW double counting = 34582.39476319 -33912.86343104 entropy T*S EENTRO = -0.07759892 eigenvalues EBANDS = -2598.42865233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93951793 eV energy without entropy = -445.86191901 energy(sigma->0) = -445.91365162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7943599E-05 (-0.6013763E-07) number of electron 325.9999910 magnetization augmentation part 9.2241422 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24182.47487382 -Hartree energ DENC = -38872.26790818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95658463 PAW double counting = 34581.97706001 -33912.44562808 entropy T*S EENTRO = -0.07760352 eigenvalues EBANDS = -2598.43877876 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93952587 eV energy without entropy = -445.86192235 energy(sigma->0) = -445.91365803 -------------------------------------------------------------------------------------------------------- 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 -89.9132 2 -89.9171 3 -89.9098 4 -89.9039 5 -90.0388 6 -90.0493 7 -89.7914 8 -90.2621 9 -89.7863 10 -90.2549 11 -89.8905 12 -89.8836 13 -89.9205 14 -89.9135 15 -90.0030 16 -90.2155 17 -90.1734 18 -89.8934 19 -90.2451 20 -89.9488 21 -90.2599 22 -89.9148 23 -89.9220 24 -89.9136 25 -89.8870 26 -89.9736 27 -90.1296 28 -89.7952 29 -90.2624 30 -89.8144 31 -90.2586 32 -89.8826 33 -89.9327 34 -89.8960 35 -89.9649 36 -90.1968 37 -90.3168 38 -89.8951 39 -90.2463 40 -89.9584 41 -90.2579 42 -90.0977 43 -76.0725 44 -76.8418 45 -77.0326 46 -77.0354 47 -76.7956 48 -76.3045 49 -77.0373 50 -77.0417 51 -76.3629 52 -76.8176 53 -77.0288 54 -77.0355 55 -76.8291 56 -76.5887 57 -77.0374 58 -77.0319 59 -40.0425 60 -40.3442 61 -40.3724 62 -39.9141 63 -39.3438 64 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4.79281 -0.000314 0.000229 -0.002096 0.76091 11.61756 2.08106 -0.001315 -0.001660 0.012828 0.73308 5.80723 3.39846 0.002591 -0.000699 0.002564 2.67302 16.68054 5.61183 0.170163 -0.244285 0.089443 6.51562 7.80913 6.12416 0.000420 -0.001376 0.001059 6.50831 9.74631 10.17625 0.007495 -0.004218 -0.004921 0.76515 7.84443 7.52961 0.000859 -0.004217 0.003997 0.77180 9.83610 8.81284 -0.005345 0.000731 0.005196 6.53192 13.61612 10.30467 0.028273 -0.007067 0.021313 0.79848 13.75476 8.89506 -0.015497 -0.337214 0.065106 6.52378 11.76445 6.06833 0.002704 -0.001027 -0.007926 6.48276 5.80873 10.21435 0.001526 0.004338 -0.000075 0.77676 11.81395 7.47752 0.002867 0.060523 0.030050 0.73669 5.83984 8.83141 0.004078 0.003804 -0.000693 2.67944 7.80262 0.67766 0.001894 -0.003995 -0.001617 2.68435 9.74264 4.80431 0.000307 0.024445 -0.000287 4.59541 7.80875 2.08472 0.001608 -0.001334 0.006286 4.60398 9.73372 3.44552 0.000517 -0.022802 0.010936 2.67875 13.68943 4.72066 0.080157 0.140529 0.067933 4.65121 13.74410 3.39386 -0.017916 -0.032275 -0.029399 2.71633 11.62534 0.74997 -0.004627 -0.006429 -0.005076 2.64748 5.81756 4.79168 0.002248 0.002580 -0.003948 4.61565 11.69430 2.17315 0.017651 -0.043534 -0.039728 4.56569 5.82154 3.40156 -0.000210 0.002552 -0.000076 2.67497 7.79739 6.12145 0.002544 0.005589 -0.003742 2.69392 9.75006 10.18364 -0.007690 0.001096 0.003138 4.59424 7.82074 7.51570 0.000494 0.003654 0.004649 4.60052 9.80091 8.79926 -0.001421 -0.004692 0.006837 2.71646 13.60506 10.33448 -0.011289 -0.012354 0.014022 4.60742 13.71508 8.87442 -0.013427 0.009834 -0.028450 2.69564 11.73182 6.07430 -0.007466 0.089782 -0.018838 2.65305 5.80903 10.21606 0.000301 0.004090 -0.001611 4.61038 11.77902 7.48417 0.001073 -0.008316 0.002000 4.56712 5.82712 8.82798 0.002951 0.002565 0.001554 4.54826 16.77891 8.05243 -0.246794 0.140442 -0.070817 2.52241 14.97738 5.70052 0.054221 0.152739 -0.104362 0.86758 14.93015 2.25887 0.000141 0.012770 -0.017367 2.56584 4.51023 5.85471 0.004497 0.002796 0.002928 0.64790 4.49642 2.34004 0.004018 -0.002060 -0.003657 2.78586 14.93196 0.50583 0.024641 0.002975 0.002529 0.83758 15.29361 8.47095 -0.020932 0.600168 -0.419457 2.56611 4.50495 0.44488 0.004147 -0.002247 0.003373 0.65157 4.56061 7.73573 0.002655 -0.001680 -0.004980 6.69596 14.96794 5.85699 0.078833 0.032576 0.046708 4.72916 14.97869 2.26648 0.006855 0.014415 0.008742 6.39544 4.52400 5.85987 0.004377 -0.004289 0.002548 4.48321 4.51318 2.33978 0.003731 -0.001202 -0.003596 6.60408 14.94850 0.47175 -0.011864 -0.004341 0.010256 4.56532 15.11672 8.05056 0.040138 0.067809 0.039114 6.39770 4.50458 0.44301 0.003715 -0.001142 0.003519 4.48089 4.54104 7.74060 0.004271 -0.003550 -0.004347 0.10133 15.05431 1.61357 -0.009131 0.003256 -0.005648 7.15523 4.44157 6.51256 0.000322 -0.000505 -0.001444 1.40661 4.40677 1.68854 0.000318 -0.002745 0.000434 2.01889 15.04882 1.16004 -0.000177 -0.001918 -0.000332 0.82352 15.87408 7.64318 0.162236 -0.203561 0.201618 7.15632 4.41193 1.09449 0.000334 -0.002896 -0.002171 1.41447 4.46218 7.08843 -0.000982 -0.001710 0.001948 7.30495 15.74341 5.79965 -0.025394 0.040872 -0.035031 3.94979 15.08776 1.63267 -0.010728 -0.000947 0.025320 3.32437 4.42593 6.50812 0.001071 -0.001660 -0.002222 5.24173 4.42093 1.68826 -0.000118 -0.001203 0.000535 5.84992 15.05341 1.14445 -0.016107 0.023182 0.009096 3.32492 4.41618 1.09652 -0.000375 -0.002047 -0.000019 5.24220 4.45141 7.09023 0.000334 -0.004590 0.000493 3.38640 19.04852 7.01218 -0.054788 0.182316 0.169916 3.43202 17.43457 6.96747 -0.031325 0.003786 -0.067182 6.05887 17.24045 7.81594 -0.164417 -0.028390 -0.004930 2.02775 17.27899 4.25360 0.059106 0.020712 0.138318 4.14173 17.22769 9.53147 0.115750 -0.080397 0.108894 1.05964 16.79362 6.36871 0.147667 -0.102969 -0.015544 3.34254 20.01845 7.17433 0.017414 -0.050132 -0.082825 4.25333 16.66386 4.92802 -0.387309 -0.309452 -0.142398 ----------------------------------------------------------------------------------- total drift: 0.017934 0.021930 0.077385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9395258718 eV energy without entropy= -445.8619223469 energy(sigma->0) = -445.91365803 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.705 0.920 0.173 1.799 6 0.713 0.923 0.153 1.789 7 0.727 0.939 0.059 1.724 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.707 0.916 0.149 1.771 11 0.596 0.881 0.445 1.922 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.904 0.153 1.776 17 0.709 0.910 0.191 1.810 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.911 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 0.931 0.062 1.715 24 0.725 0.924 0.057 1.705 25 0.723 0.934 0.063 1.720 26 0.706 0.923 0.179 1.808 27 0.714 0.902 0.152 1.768 28 0.727 0.938 0.059 1.724 29 0.707 0.914 0.148 1.769 30 0.729 0.927 0.057 1.713 31 0.707 0.914 0.148 1.769 32 0.725 0.928 0.057 1.710 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 0.906 0.154 1.779 37 0.707 0.903 0.175 1.785 38 0.727 0.921 0.056 1.703 39 0.706 0.917 0.149 1.773 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.628 0.949 0.480 2.056 43 1.244 2.947 0.006 4.196 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 1.247 2.937 0.009 4.194 48 1.240 2.958 0.008 4.205 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.948 0.009 4.200 52 1.246 2.940 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.238 2.966 0.005 4.209 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 0.130 0.006 0.000 0.136 64 0.139 0.006 0.000 0.145 65 0.138 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 0.130 0.007 0.000 0.138 74 1.010 2.074 0.006 3.090 75 1.475 3.747 0.006 5.227 76 1.474 3.749 0.005 5.228 77 1.474 3.748 0.006 5.228 78 1.471 3.738 0.003 5.212 79 1.471 3.740 0.006 5.218 80 1.477 3.719 0.004 5.199 -------------------------------------------------- tot 61.80 110.31 5.03 177.14 total amount of memory used by VASP MPI-rank0 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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): 820.708 User time (sec): 818.716 System time (sec): 1.992 Elapsed time (sec): 820.751 Maximum memory used (kb): 1578020. Average memory used (kb): N/A Minor page faults: 175238 Major page faults: 0 Voluntary context switches: 8737