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 11:36:55 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 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.36 5 2.37 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.347 0.658 0.519- 76 1.61 43 1.72 74 1.72 80 1.74 78 1.77 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 0.853 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 20 2.39 36 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 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.39 21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.350 0.308 0.063- 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 0.349 0.540 0.435- 43 1.63 6 2.36 38 2.38 27 2.38 27 0.607 0.543 0.314- 52 1.67 26 2.38 5 2.38 30 2.39 28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38 30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.39 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 2.38 33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.600 0.309 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40 38 0.352 0.463 0.560- 23 2.36 26 2.38 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.594 0.662 0.743- 75 1.60 77 1.60 56 1.66 74 1.69 43 0.325 0.590 0.528- 26 1.63 11 1.72 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.02 36 1.67 48 0.109 0.604 0.781- 63 0.99 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 0.541- 66 0.99 5 1.64 52 0.618 0.591 0.209- 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 0.043- 70 1.02 16 1.67 56 0.596 0.597 0.743- 37 1.62 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.02 63 0.108 0.627 0.706- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.954 0.622 0.536- 51 0.99 67 0.515 0.596 0.150- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.175 0.156- 54 1.00 70 0.763 0.594 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.442 0.752 0.646- 79 1.02 74 0.450 0.688 0.641- 42 1.69 11 1.72 75 0.791 0.681 0.721- 42 1.60 76 0.267 0.682 0.393- 11 1.61 77 0.540 0.680 0.879- 42 1.60 78 0.139 0.663 0.588- 11 1.77 79 0.436 0.791 0.662- 73 1.02 80 0.554 0.658 0.454- 11 1.74 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849574310 0.308077900 0.062344400 0.850264250 0.385387410 0.444259550 0.099519680 0.307730660 0.192329280 0.099738820 0.383675490 0.317579130 0.860755960 0.543224550 0.439601440 0.102906780 0.537741650 0.304606230 0.846817070 0.459281080 0.066759580 0.845969420 0.230127780 0.442244760 0.099294680 0.458708780 0.191934100 0.095675920 0.229324910 0.313599380 0.346806660 0.657853290 0.518629250 0.850299480 0.308366350 0.565125000 0.849330850 0.384852920 0.938975780 0.099868600 0.309768650 0.694824950 0.100783650 0.388443170 0.813217280 0.852583770 0.537685090 0.950846040 0.104296220 0.542595750 0.821023410 0.851432260 0.464512160 0.559993660 0.845974900 0.229374740 0.942490320 0.101416740 0.466569710 0.690064410 0.096140750 0.230613270 0.814931900 0.349677340 0.308110250 0.062505070 0.350352570 0.384663180 0.443319120 0.599704530 0.308348610 0.192337050 0.600813350 0.384379370 0.317884670 0.349093860 0.540156920 0.435497550 0.606784010 0.542995700 0.313674780 0.354568080 0.459026210 0.069239230 0.345487830 0.229725220 0.442137130 0.602292330 0.461907690 0.200778480 0.595805970 0.229893340 0.313893580 0.349068380 0.307879170 0.564878030 0.351627920 0.385001990 0.939638310 0.599544530 0.308818610 0.693493880 0.600396140 0.387007620 0.811904830 0.354517070 0.537211240 0.953666470 0.601228760 0.541679480 0.818628110 0.351715910 0.463123480 0.560487730 0.346214070 0.229395790 0.942660440 0.601617340 0.465106030 0.690481000 0.595990880 0.230111070 0.814613430 0.593564040 0.662473120 0.742530500 0.325039180 0.590355990 0.528080750 0.113258420 0.589566520 0.208390250 0.334838390 0.178092020 0.540225780 0.084559930 0.177558710 0.215928510 0.363609610 0.589623030 0.046658640 0.109362320 0.604277640 0.780601550 0.334885980 0.177901290 0.041052510 0.085061180 0.180101450 0.713805790 0.874096080 0.591033110 0.540732760 0.617569050 0.591389870 0.208668170 0.834575840 0.178645880 0.540713370 0.585047250 0.178229990 0.215899830 0.861975970 0.590269500 0.043453900 0.595609720 0.596956690 0.742825640 0.834882820 0.177879750 0.040876240 0.584748450 0.179326790 0.714254520 0.013179630 0.594440910 0.148731600 0.933726030 0.175386410 0.600925260 0.183555290 0.174021060 0.155810380 0.263413730 0.594221570 0.107115050 0.107786100 0.626941630 0.706096430 0.933870080 0.174229220 0.100993050 0.184594640 0.176218740 0.654060540 0.953758830 0.621594730 0.535906220 0.515421230 0.595805540 0.150449760 0.433808070 0.174765380 0.600521790 0.684034200 0.174587890 0.155796090 0.763306300 0.594371520 0.105701420 0.433907580 0.174395730 0.101173660 0.684087630 0.175792610 0.654237240 0.441946760 0.751602670 0.646389830 0.450249790 0.688160790 0.640914260 0.790669640 0.680842370 0.721459610 0.267118530 0.682464690 0.393300150 0.539928330 0.680275380 0.878807150 0.138860340 0.662979760 0.587822670 0.436320870 0.791053900 0.662433890 0.553863210 0.658144220 0.453807850 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) 0.84957431 0.30807790 0.06234440 0.85026425 0.38538741 0.44425955 0.09951968 0.30773066 0.19232928 0.09973882 0.38367549 0.31757913 0.86075596 0.54322455 0.43960144 0.10290678 0.53774165 0.30460623 0.84681707 0.45928108 0.06675958 0.84596942 0.23012778 0.44224476 0.09929468 0.45870878 0.19193410 0.09567592 0.22932491 0.31359938 0.34680666 0.65785329 0.51862925 0.85029948 0.30836635 0.56512500 0.84933085 0.38485292 0.93897578 0.09986860 0.30976865 0.69482495 0.10078365 0.38844317 0.81321728 0.85258377 0.53768509 0.95084604 0.10429622 0.54259575 0.82102341 0.85143226 0.46451216 0.55999366 0.84597490 0.22937474 0.94249032 0.10141674 0.46656971 0.69006441 0.09614075 0.23061327 0.81493190 0.34967734 0.30811025 0.06250507 0.35035257 0.38466318 0.44331912 0.59970453 0.30834861 0.19233705 0.60081335 0.38437937 0.31788467 0.34909386 0.54015692 0.43549755 0.60678401 0.54299570 0.31367478 0.35456808 0.45902621 0.06923923 0.34548783 0.22972522 0.44213713 0.60229233 0.46190769 0.20077848 0.59580597 0.22989334 0.31389358 0.34906838 0.30787917 0.56487803 0.35162792 0.38500199 0.93963831 0.59954453 0.30881861 0.69349388 0.60039614 0.38700762 0.81190483 0.35451707 0.53721124 0.95366647 0.60122876 0.54167948 0.81862811 0.35171591 0.46312348 0.56048773 0.34621407 0.22939579 0.94266044 0.60161734 0.46510603 0.69048100 0.59599088 0.23011107 0.81461343 0.59356404 0.66247312 0.74253050 0.32503918 0.59035599 0.52808075 0.11325842 0.58956652 0.20839025 0.33483839 0.17809202 0.54022578 0.08455993 0.17755871 0.21592851 0.36360961 0.58962303 0.04665864 0.10936232 0.60427764 0.78060155 0.33488598 0.17790129 0.04105251 0.08506118 0.18010145 0.71380579 0.87409608 0.59103311 0.54073276 0.61756905 0.59138987 0.20866817 0.83457584 0.17864588 0.54071337 0.58504725 0.17822999 0.21589983 0.86197597 0.59026950 0.04345390 0.59560972 0.59695669 0.74282564 0.83488282 0.17787975 0.04087624 0.58474845 0.17932679 0.71425452 0.01317963 0.59444091 0.14873160 0.93372603 0.17538641 0.60092526 0.18355529 0.17402106 0.15581038 0.26341373 0.59422157 0.10711505 0.10778610 0.62694163 0.70609643 0.93387008 0.17422922 0.10099305 0.18459464 0.17621874 0.65406054 0.95375883 0.62159473 0.53590622 0.51542123 0.59580554 0.15044976 0.43380807 0.17476538 0.60052179 0.68403420 0.17458789 0.15579609 0.76330630 0.59437152 0.10570142 0.43390758 0.17439573 0.10117366 0.68408763 0.17579261 0.65423724 0.44194676 0.75160267 0.64638983 0.45024979 0.68816079 0.64091426 0.79066964 0.68084237 0.72145961 0.26711853 0.68246469 0.39330015 0.53992833 0.68027538 0.87880715 0.13886034 0.66297976 0.58782267 0.43632087 0.79105390 0.66243389 0.55386321 0.65814422 0.45380785 position of ions in cartesian coordinates (Angst): 6.51037289 7.80244251 0.67564247 6.51565997 9.76039862 4.81455625 0.76262926 7.79364824 2.08432241 0.76430855 9.71704219 3.44168760 6.59605900 13.75781360 4.76407510 0.78858495 13.61895258 3.30109691 6.48924389 11.63184449 0.72349093 6.48274826 5.82826218 4.79272145 0.76090506 11.61735030 2.08003974 0.73317414 5.80792854 3.39855802 2.65761412 16.66092399 5.62052003 6.51592995 7.80974785 6.12440656 6.50850724 9.74686202 10.17592466 0.76530307 7.84526278 7.52999864 0.77231519 9.83778941 8.81304710 6.53343469 13.61752013 10.30456576 0.79923236 13.74188848 8.89764416 6.52461055 11.76432787 6.06879689 6.48279026 5.80919054 10.21401265 0.77716662 11.81643779 7.47840743 0.73673618 5.84055780 8.83162888 2.67961242 7.80326181 0.67738369 2.68478678 9.74205663 4.80436457 4.59559578 7.80929857 2.08440662 4.60409278 9.73486880 3.44499882 2.67514116 13.68012219 4.71960018 4.64984655 13.75201770 3.39937515 2.71709065 11.62538960 0.75036354 2.64750779 5.81806687 4.79155503 4.61542635 11.69836654 2.17588859 4.56572073 5.82232471 3.40174634 2.67494590 7.79740944 6.12173008 2.69455991 9.75063740 10.18310467 4.59436969 7.82120188 7.51557349 4.60089566 9.80143239 8.79882374 2.71669976 13.60551931 10.33513149 4.60727611 13.71868285 8.87168567 2.69523419 11.72915788 6.07415126 2.65307304 5.80972366 10.21585628 4.61025384 11.77936834 7.48292212 4.56713771 5.82783898 8.82817754 4.54854059 16.77792673 8.04699609 2.49080774 14.95147387 5.72294839 0.86791060 14.93147960 2.25837932 2.56590007 4.51039412 5.85456724 0.64799120 4.49688740 2.34007340 2.78637680 14.93291078 0.50565181 0.83805439 15.30405637 8.45958195 2.56626475 4.50556365 0.44489672 0.65183233 4.56128534 7.73569894 6.69828567 14.96862275 5.86006151 4.73249339 14.97765813 2.26139121 6.39543812 4.52442129 5.85985138 4.48327558 4.51388837 2.33976259 6.60540806 14.94928341 0.47092121 4.56421685 15.11864452 8.05019460 6.39779054 4.50501812 0.44298644 4.48098585 4.54166615 7.74056194 0.10099682 15.05492937 1.61184302 7.15523594 4.44187130 6.51238328 1.40660254 4.40729217 1.68855760 2.01856575 15.04937433 1.16083365 0.82597566 15.87804911 7.65215060 7.15633981 4.41256407 1.09448794 1.41456719 4.46295105 7.08822413 7.30874929 15.74263245 5.80775504 3.94972443 15.08949027 1.63046317 3.32431462 4.42614297 6.50801077 5.24182248 4.42164782 1.68840273 5.84929251 15.05317199 1.14551377 3.32507718 4.41678114 1.09644526 5.24223192 4.45215880 7.09013907 3.38668222 19.03523954 7.00509465 3.45030917 17.42849780 6.94575447 6.05898052 17.24315003 7.81864537 2.04695601 17.28423723 4.26229598 4.13752479 17.22879033 9.52386157 1.06410067 16.79075800 6.37038711 3.34357046 20.03438928 7.17896830 4.24430916 16.66829214 4.91803366 -------------------------------------------------------------------------------------------------------- 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 810231. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9216. 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 2366 Maximum index for augmentation-charges 4213 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2095390E+04 (-0.1161008E+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 = 24185.85077548 -Hartree energ DENC = -38363.48190453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16576466 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00312608 eigenvalues EBANDS = -537.22849472 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.39036770 eV energy without entropy = 2095.39349378 energy(sigma->0) = 2095.39140972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2237347E+04 (-0.2148551E+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 = 24185.85077548 -Hartree energ DENC = -38363.48190453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16576466 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02184329 eigenvalues EBANDS = -2774.60018915 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.95635736 eV energy without entropy = -141.97820065 energy(sigma->0) = -141.96363846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3243164E+03 (-0.3208879E+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 = 24185.85077548 -Hartree energ DENC = -38363.48190453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16576466 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01418842 eigenvalues EBANDS = -3098.88051395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.27271388 eV energy without entropy = -466.25852545 energy(sigma->0) = -466.26798440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1274583E+02 (-0.1269600E+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 = 24185.85077548 -Hartree energ DENC = -38363.48190453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16576466 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01614270 eigenvalues EBANDS = -3111.62438529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.01853949 eV energy without entropy = -479.00239679 energy(sigma->0) = -479.01315859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4560659E+00 (-0.4558320E+00) number of electron 325.9999874 magnetization augmentation part 12.1963722 magnetization Broyden mixing: rms(total) = 0.42642E+01 rms(broyden)= 0.42609E+01 rms(prec ) = 0.44484E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38363.48190453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16576466 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01619849 eigenvalues EBANDS = -3112.08039544 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.47460543 eV energy without entropy = -479.45840694 energy(sigma->0) = -479.46920593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3221730E+02 (-0.1431161E+02) number of electron 325.9999878 magnetization augmentation part 9.4208004 magnetization Broyden mixing: rms(total) = 0.27018E+01 rms(broyden)= 0.26999E+01 rms(prec ) = 0.27619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 0.9080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38767.61513011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36875032 PAW double counting = 19879.88455736 -19210.87786353 entropy T*S EENTRO = 0.00783307 eigenvalues EBANDS = -2695.75810177 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.25730497 eV energy without entropy = -447.26513805 energy(sigma->0) = -447.25991600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1539696E+01 (-0.6961720E+01) number of electron 325.9999901 magnetization augmentation part 9.0948562 magnetization Broyden mixing: rms(total) = 0.13585E+01 rms(broyden)= 0.13567E+01 rms(prec ) = 0.14256E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 1.1954 0.7950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38820.03427380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.31836049 PAW double counting = 26819.40192173 -26150.38331726 entropy T*S EENTRO = -0.01168627 eigenvalues EBANDS = -2648.82065604 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.79700146 eV energy without entropy = -448.78531519 energy(sigma->0) = -448.79310604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) : 0.2397824E+01 (-0.7913574E+00) number of electron 325.9999882 magnetization augmentation part 9.0194268 magnetization Broyden mixing: rms(total) = 0.96290E+00 rms(broyden)= 0.96055E+00 rms(prec ) = 0.10360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0272 1.3304 1.2456 0.5057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38827.97396501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.87521996 PAW double counting = 30727.13831117 -30057.71994654 entropy T*S EENTRO = -0.00162350 eigenvalues EBANDS = -2641.44982308 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.39917732 eV energy without entropy = -446.39755382 energy(sigma->0) = -446.39863616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.5016826E+00 (-0.2103691E+01) number of electron 325.9999900 magnetization augmentation part 9.4094749 magnetization Broyden mixing: rms(total) = 0.54146E+00 rms(broyden)= 0.53756E+00 rms(prec ) = 0.62429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1454 2.2296 0.9643 0.9643 0.4231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38844.63404798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.25694162 PAW double counting = 32840.25127530 -32170.65899282 entropy T*S EENTRO = -0.00778002 eigenvalues EBANDS = -2626.84090569 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.90085990 eV energy without entropy = -446.89307988 energy(sigma->0) = -446.89826656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.1022384E+01 (-0.8780100E-01) number of electron 325.9999888 magnetization augmentation part 9.2186441 magnetization Broyden mixing: rms(total) = 0.21018E+00 rms(broyden)= 0.20774E+00 rms(prec ) = 0.22642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1378 2.2967 1.0436 1.0436 0.9037 0.4012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38874.63228635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31728015 PAW double counting = 34905.98662525 -34236.65280217 entropy T*S EENTRO = -0.06276513 eigenvalues EBANDS = -2598.56717751 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87847607 eV energy without entropy = -445.81571094 energy(sigma->0) = -445.85755436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3054805E-01 (-0.8521053E-01) number of electron 325.9999896 magnetization augmentation part 9.2522363 magnetization Broyden mixing: rms(total) = 0.18342E+00 rms(broyden)= 0.18236E+00 rms(prec ) = 0.21545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0957 2.2493 1.5142 0.9386 0.9386 0.5506 0.3829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38878.38499661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76673181 PAW double counting = 34994.26018025 -34324.89054529 entropy T*S EENTRO = -0.06287557 eigenvalues EBANDS = -2595.33016839 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90902412 eV energy without entropy = -445.84614855 energy(sigma->0) = -445.88806559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2026698E-01 (-0.8197918E-01) number of electron 325.9999887 magnetization augmentation part 9.1246833 magnetization Broyden mixing: rms(total) = 0.28938E+00 rms(broyden)= 0.28770E+00 rms(prec ) = 0.32647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1756 2.2899 2.2899 0.9221 0.9221 0.9361 0.5136 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38876.81600937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84651182 PAW double counting = 34894.05724953 -34224.62711069 entropy T*S EENTRO = -0.04938179 eigenvalues EBANDS = -2597.07320028 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92929110 eV energy without entropy = -445.87990931 energy(sigma->0) = -445.91283050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.8239781E-01 (-0.1940343E+00) number of electron 325.9999900 magnetization augmentation part 9.3326039 magnetization Broyden mixing: rms(total) = 0.42456E+00 rms(broyden)= 0.42198E+00 rms(prec ) = 0.48889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0986 2.3514 2.3514 0.9126 0.9126 0.8424 0.6932 0.4257 0.2993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38875.77877561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66555483 PAW double counting = 34617.75964344 -33948.20648102 entropy T*S EENTRO = -0.00198714 eigenvalues EBANDS = -2598.18229311 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01168891 eV energy without entropy = -446.00970177 energy(sigma->0) = -446.01102653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1301055E+00 (-0.2061164E-01) number of electron 325.9999894 magnetization augmentation part 9.2485244 magnetization Broyden mixing: rms(total) = 0.12088E+00 rms(broyden)= 0.11993E+00 rms(prec ) = 0.14004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0998 2.4726 2.4726 1.0122 0.9697 0.9697 0.6243 0.6243 0.4413 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38875.08885538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76527038 PAW double counting = 34619.03256532 -33949.49177124 entropy T*S EENTRO = -0.06818380 eigenvalues EBANDS = -2598.76325841 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88158344 eV energy without entropy = -445.81339964 energy(sigma->0) = -445.85885551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.2122477E-02 (-0.8466015E-02) number of electron 325.9999891 magnetization augmentation part 9.2064057 magnetization Broyden mixing: rms(total) = 0.50783E-01 rms(broyden)= 0.48446E-01 rms(prec ) = 0.55428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0854 2.5840 2.5840 1.1169 0.9204 0.9204 0.7109 0.7109 0.5163 0.4746 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38874.87278353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79906866 PAW double counting = 34601.07751482 -33931.52756636 entropy T*S EENTRO = -0.07603231 eigenvalues EBANDS = -2599.01655689 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88370592 eV energy without entropy = -445.80767361 energy(sigma->0) = -445.85836182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.3690665E-02 (-0.5945639E-03) number of electron 325.9999891 magnetization augmentation part 9.2129382 magnetization Broyden mixing: rms(total) = 0.21943E-01 rms(broyden)= 0.21920E-01 rms(prec ) = 0.25586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0857 2.6792 2.3490 1.4331 0.9841 0.9841 0.8926 0.6507 0.6507 0.5676 0.4387 0.3131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38874.67652881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81654468 PAW double counting = 34560.90560048 -33891.34252013 entropy T*S EENTRO = -0.07625697 eigenvalues EBANDS = -2599.24688552 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88739658 eV energy without entropy = -445.81113962 energy(sigma->0) = -445.86197759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2109826E-02 (-0.1476232E-03) number of electron 325.9999891 magnetization augmentation part 9.2059747 magnetization Broyden mixing: rms(total) = 0.41257E-01 rms(broyden)= 0.41208E-01 rms(prec ) = 0.47642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1153 2.7981 2.1770 2.1770 0.9800 0.9800 0.7465 0.7465 0.8301 0.5855 0.5855 0.4623 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38874.77495087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85326670 PAW double counting = 34561.18188575 -33891.62128737 entropy T*S EENTRO = -0.07572741 eigenvalues EBANDS = -2599.18534289 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88950641 eV energy without entropy = -445.81377900 energy(sigma->0) = -445.86426394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1814818E-02 (-0.3255559E-03) number of electron 325.9999892 magnetization augmentation part 9.2203441 magnetization Broyden mixing: rms(total) = 0.18628E-01 rms(broyden)= 0.18168E-01 rms(prec ) = 0.21996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1402 3.0381 2.4036 2.0470 1.1519 0.9061 0.9061 0.7809 0.7809 0.8502 0.5929 0.5929 0.4578 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38874.84223831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86853376 PAW double counting = 34551.83643201 -33882.27821842 entropy T*S EENTRO = -0.07701026 eigenvalues EBANDS = -2599.13146969 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89132123 eV energy without entropy = -445.81431097 energy(sigma->0) = -445.86565114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1950496E-02 (-0.6598516E-04) number of electron 325.9999892 magnetization augmentation part 9.2196945 magnetization Broyden mixing: rms(total) = 0.11803E-01 rms(broyden)= 0.11801E-01 rms(prec ) = 0.14238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1743 3.1138 2.4547 2.4547 1.0381 1.0381 1.0441 1.0441 0.7530 0.7530 0.7034 0.7034 0.5652 0.4601 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38874.37963327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85806638 PAW double counting = 34530.89433171 -33861.33290440 entropy T*S EENTRO = -0.07718441 eigenvalues EBANDS = -2599.58859742 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89327172 eV energy without entropy = -445.81608732 energy(sigma->0) = -445.86754359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.1905873E-02 (-0.6199813E-04) number of electron 325.9999892 magnetization augmentation part 9.2190824 magnetization Broyden mixing: rms(total) = 0.50015E-02 rms(broyden)= 0.49707E-02 rms(prec ) = 0.61978E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2422 3.9874 2.4202 1.9600 1.9600 1.0735 1.0735 0.9628 0.9628 0.7580 0.7580 0.6819 0.6819 0.5784 0.4591 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38874.09695893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85616574 PAW double counting = 34534.74597179 -33865.18723383 entropy T*S EENTRO = -0.07686524 eigenvalues EBANDS = -2599.86890681 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89517760 eV energy without entropy = -445.81831236 energy(sigma->0) = -445.86955585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1610749E-02 (-0.3211001E-04) number of electron 325.9999892 magnetization augmentation part 9.2152030 magnetization Broyden mixing: rms(total) = 0.10129E-01 rms(broyden)= 0.10052E-01 rms(prec ) = 0.11621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 4.0712 2.9264 2.3577 2.0203 1.0322 1.0322 1.0508 1.0508 0.7595 0.7595 0.8661 0.7104 0.7104 0.5682 0.4596 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38873.83756188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85618518 PAW double counting = 34533.27964526 -33863.71872370 entropy T*S EENTRO = -0.07657133 eigenvalues EBANDS = -2600.13241156 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89678835 eV energy without entropy = -445.82021701 energy(sigma->0) = -445.87126457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.7144531E-03 (-0.1813263E-04) number of electron 325.9999892 magnetization augmentation part 9.2175141 magnetization Broyden mixing: rms(total) = 0.14876E-02 rms(broyden)= 0.13728E-02 rms(prec ) = 0.16903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 5.2539 2.9712 2.2766 2.2766 1.1051 1.1051 0.9839 0.9839 0.7730 0.7730 0.9049 0.9049 0.3148 0.4596 0.6778 0.6778 0.5657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38873.80739786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85685742 PAW double counting = 34544.88138335 -33875.32178063 entropy T*S EENTRO = -0.07663091 eigenvalues EBANDS = -2600.16258385 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89750280 eV energy without entropy = -445.82087189 energy(sigma->0) = -445.87195916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.3459813E-03 (-0.7204014E-05) number of electron 325.9999892 magnetization augmentation part 9.2181522 magnetization Broyden mixing: rms(total) = 0.32574E-02 rms(broyden)= 0.32430E-02 rms(prec ) = 0.36995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 5.9704 3.1384 2.3782 1.9134 1.1114 1.1114 1.0941 1.0941 1.0657 1.0657 0.7624 0.7624 0.3148 0.7495 0.7495 0.4595 0.7064 0.5703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38873.73929097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85614679 PAW double counting = 34544.68225137 -33875.12203030 entropy T*S EENTRO = -0.07672899 eigenvalues EBANDS = -2600.23084637 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89784878 eV energy without entropy = -445.82111979 energy(sigma->0) = -445.87227245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1288 total energy-change (2. order) :-0.1705958E-03 (-0.2473035E-05) number of electron 325.9999892 magnetization augmentation part 9.2182756 magnetization Broyden mixing: rms(total) = 0.44321E-02 rms(broyden)= 0.44291E-02 rms(prec ) = 0.50766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 6.2243 3.0362 2.3373 1.9123 1.3809 1.3809 1.1019 1.1019 0.9383 0.9383 0.7666 0.7666 0.3148 0.8432 0.8432 0.4596 0.6869 0.6869 0.5684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38873.73855287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85689671 PAW double counting = 34545.49211626 -33875.93304468 entropy T*S EENTRO = -0.07685586 eigenvalues EBANDS = -2600.23122862 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89801938 eV energy without entropy = -445.82116352 energy(sigma->0) = -445.87240076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.5645076E-04 (-0.2675095E-05) number of electron 325.9999892 magnetization augmentation part 9.2168874 magnetization Broyden mixing: rms(total) = 0.10212E-02 rms(broyden)= 0.95080E-03 rms(prec ) = 0.11297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4462 6.9161 3.1630 2.2897 2.2897 1.6561 1.1595 1.1595 1.1370 1.1370 1.0431 1.0431 0.7622 0.7622 0.3148 0.8400 0.8400 0.4596 0.6923 0.6923 0.5677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38873.70005217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85620556 PAW double counting = 34544.44425541 -33874.88481600 entropy T*S EENTRO = -0.07681209 eigenvalues EBANDS = -2600.26950622 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89807583 eV energy without entropy = -445.82126373 energy(sigma->0) = -445.87247180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.8259223E-04 (-0.1095260E-05) number of electron 325.9999892 magnetization augmentation part 9.2172184 magnetization Broyden mixing: rms(total) = 0.30582E-03 rms(broyden)= 0.30529E-03 rms(prec ) = 0.34921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 7.2900 3.2212 2.6383 2.1400 2.1400 1.2202 1.2202 1.1897 1.1897 1.0207 1.0207 0.3148 0.7634 0.7634 0.4596 0.8542 0.8542 0.5673 0.6902 0.6902 0.7519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38873.67346047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85486242 PAW double counting = 34544.10124909 -33874.54114131 entropy T*S EENTRO = -0.07677642 eigenvalues EBANDS = -2600.29554141 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89815842 eV energy without entropy = -445.82138200 energy(sigma->0) = -445.87256628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.4135469E-04 (-0.4837281E-06) number of electron 325.9999892 magnetization augmentation part 9.2173876 magnetization Broyden mixing: rms(total) = 0.36619E-03 rms(broyden)= 0.36531E-03 rms(prec ) = 0.41341E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4616 7.4202 3.3252 2.6521 2.3564 1.9604 1.1596 1.1596 1.1926 1.1926 1.0328 1.0328 0.3148 0.7625 0.7625 0.9101 0.9101 0.4596 0.8031 0.8031 0.5675 0.6885 0.6885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38873.67220697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85552106 PAW double counting = 34544.06343606 -33874.50320641 entropy T*S EENTRO = -0.07676281 eigenvalues EBANDS = -2600.29763039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89819977 eV energy without entropy = -445.82143697 energy(sigma->0) = -445.87261217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1090606E-04 (-0.8974744E-07) number of electron 325.9999892 magnetization augmentation part 9.2172980 magnetization Broyden mixing: rms(total) = 0.17661E-03 rms(broyden)= 0.17629E-03 rms(prec ) = 0.20013E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 7.5260 3.4121 2.7895 2.2631 1.8891 1.3695 1.3695 1.2933 1.2933 1.0176 1.0176 1.1227 1.1227 0.3148 0.7631 0.7631 0.4596 0.8671 0.8671 0.5674 0.6908 0.6908 0.7630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38873.67368598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85585569 PAW double counting = 34544.17019269 -33874.61019546 entropy T*S EENTRO = -0.07677009 eigenvalues EBANDS = -2600.29625722 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89821068 eV energy without entropy = -445.82144059 energy(sigma->0) = -445.87262065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1630666E-04 (-0.2289940E-06) number of electron 325.9999892 magnetization augmentation part 9.2171559 magnetization Broyden mixing: rms(total) = 0.27452E-03 rms(broyden)= 0.27366E-03 rms(prec ) = 0.30476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 7.6741 3.4305 3.0690 2.4310 1.2242 1.2242 1.5631 1.1869 1.1869 1.2595 1.2595 1.0025 1.0025 0.3148 0.7633 0.7633 1.0088 0.9384 0.8345 0.8345 0.4596 0.6903 0.6903 0.5675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38873.67170014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85622189 PAW double counting = 34544.22268023 -33874.66299554 entropy T*S EENTRO = -0.07677640 eigenvalues EBANDS = -2600.29830672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89822699 eV energy without entropy = -445.82145059 energy(sigma->0) = -445.87263485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5998751E-05 (-0.6376281E-07) number of electron 325.9999892 magnetization augmentation part 9.2171559 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.85077548 -Hartree energ DENC = -38873.66410659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85588499 PAW double counting = 34543.92343343 -33874.36355736 entropy T*S EENTRO = -0.07677819 eigenvalues EBANDS = -2600.30575895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89823299 eV energy without entropy = -445.82145479 energy(sigma->0) = -445.87264025 -------------------------------------------------------------------------------------------------------- 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 -89.9250 2 -89.9282 3 -89.9206 4 -89.9139 5 -90.0427 6 -90.0492 7 -89.8002 8 -90.2727 9 -89.7920 10 -90.2651 11 -89.9139 12 -89.8945 13 -89.9324 14 -89.9256 15 -90.0162 16 -90.2255 17 -90.2068 18 -89.9059 19 -90.2558 20 -89.9657 21 -90.2710 22 -89.9264 23 -89.9297 24 -89.9259 25 -89.8983 26 -89.9784 27 -90.1432 28 -89.8041 29 -90.2721 30 -89.8249 31 -90.2694 32 -89.8919 33 -89.9441 34 -89.9068 35 -89.9761 36 -90.2081 37 -90.3285 38 -89.9050 39 -90.2570 40 -89.9697 41 -90.2683 42 -90.1127 43 -76.0972 44 -76.8434 45 -77.0393 46 -77.0425 47 -76.8027 48 -76.2285 49 -77.0450 50 -77.0495 51 -76.3519 52 -76.8300 53 -77.0365 54 -77.0436 55 -76.8291 56 -76.6208 57 -77.0453 58 -77.0389 59 -40.0306 60 -40.3528 61 -40.3803 62 -39.9060 63 -39.5256 64 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-.821E+01 -.364E-02 -.350E-02 -.116E-02 0.147E+02 -.816E+03 -.300E+02 -.167E+02 0.858E+03 0.374E+02 0.204E+01 -.430E+02 -.760E+01 -.235E-03 0.394E-02 0.374E-03 -.230E+03 -.688E+03 0.233E+03 0.260E+03 0.691E+03 -.247E+03 -.304E+02 -.402E+01 0.134E+02 0.116E-02 -.470E-02 -.492E-02 ----------------------------------------------------------------------------------------------- -.871E+02 0.688E+02 0.429E+02 0.000E+00 0.216E-11 -.398E-12 0.872E+02 -.688E+02 -.428E+02 -.183E-02 -.487E-01 -.119E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51037 7.80244 0.67564 0.000149 -0.000060 -0.001001 6.51566 9.76040 4.81456 0.001720 -0.003021 0.003488 0.76263 7.79365 2.08432 0.000082 0.000682 0.010035 0.76431 9.71704 3.44169 -0.002704 -0.001833 -0.000225 6.59606 13.75781 4.76408 -0.020049 -0.008643 0.058975 0.78858 13.61895 3.30110 0.000952 -0.003721 -0.033627 6.48924 11.63184 0.72349 0.002570 -0.014475 -0.002791 6.48275 5.82826 4.79272 0.001656 -0.004911 0.006326 0.76091 11.61735 2.08004 -0.002532 0.004662 0.017157 0.73317 5.80793 3.39856 0.002416 -0.005082 -0.006208 2.65761 16.66092 5.62052 0.337347 -0.208773 -0.034638 6.51593 7.80975 6.12441 0.000865 -0.002497 -0.004863 6.50851 9.74686 10.17592 0.003858 0.000677 0.002061 0.76530 7.84526 7.53000 0.001527 -0.001028 0.006693 0.77232 9.83779 8.81305 -0.007777 -0.007274 -0.000899 6.53343 13.61752 10.30457 -0.002059 -0.011267 -0.001072 0.79923 13.74189 8.89764 0.009454 0.559495 -0.178652 6.52461 11.76433 6.06880 -0.006030 0.008929 -0.017916 6.48279 5.80919 10.21401 0.001833 -0.000602 0.008229 0.77717 11.81644 7.47841 0.001656 -0.010337 -0.008837 0.73674 5.84056 8.83163 0.003855 -0.001588 -0.009134 2.67961 7.80326 0.67738 0.001251 -0.003069 -0.004218 2.68479 9.74206 4.80436 -0.003061 0.009703 0.003614 4.59560 7.80930 2.08441 0.001347 0.000976 0.010633 4.60409 9.73487 3.44500 0.000520 -0.018167 0.008221 2.67514 13.68012 4.71960 0.077158 0.181713 0.093741 4.64985 13.75202 3.39938 -0.002279 -0.050068 -0.062211 2.71709 11.62539 0.75036 -0.002004 -0.001669 -0.002634 2.64751 5.81807 4.79156 0.001754 -0.003680 0.007251 4.61543 11.69837 2.17589 0.014633 -0.037998 -0.030830 4.56572 5.82232 3.40175 -0.000171 -0.001160 -0.008047 2.67495 7.79741 6.12173 0.002895 0.003041 -0.009836 2.69456 9.75064 10.18310 -0.006332 0.002036 0.009531 4.59437 7.82120 7.51557 0.000355 0.003110 0.007502 4.60090 9.80143 8.79882 -0.001564 -0.002595 0.002123 2.71670 13.60552 10.33513 0.009198 -0.003198 -0.004674 4.60728 13.71868 8.87169 -0.003207 -0.080357 0.032425 2.69523 11.72916 6.07415 -0.001280 0.062381 -0.019778 2.65307 5.80972 10.21586 0.001002 -0.002511 0.007410 4.61025 11.77937 7.48292 0.004954 0.004273 0.013277 4.56714 5.82784 8.82818 0.002844 -0.004606 -0.008637 4.54854 16.77793 8.04700 -0.102638 0.163664 0.008385 2.49081 14.95147 5.72295 0.224805 0.402206 -0.225498 0.86791 14.93148 2.25838 -0.015808 -0.000791 -0.022333 2.56590 4.51039 5.85457 0.002498 0.004381 -0.003544 0.64799 4.49689 2.34007 0.001826 0.002966 0.001443 2.78638 14.93291 0.50565 -0.006026 0.003511 0.024869 0.83805 15.30406 8.45958 -0.024061 -0.609584 0.538120 2.56626 4.50556 0.44490 0.002215 0.003281 -0.002489 0.65183 4.56129 7.73570 0.000675 0.004810 0.000077 6.69829 14.96862 5.86006 0.044420 -0.034413 0.000902 4.73249 14.97766 2.26139 -0.029273 0.021846 0.016362 6.39544 4.52442 5.85985 0.002705 0.002042 -0.004248 4.48328 4.51389 2.33976 0.002074 0.004020 0.002511 6.60541 14.94928 0.47092 -0.044892 0.009538 0.051064 4.56422 15.11864 8.05019 0.037462 0.074735 -0.007763 6.39779 4.50502 0.44299 0.001962 0.004913 -0.002346 4.48099 4.54167 7.74056 0.002702 0.002466 0.001058 0.10100 15.05493 1.61184 0.014333 -0.001317 0.016243 7.15524 4.44187 6.51238 0.001690 -0.000708 -0.000327 1.40660 4.40729 1.68856 0.001987 -0.003132 -0.000398 2.01857 15.04937 1.16083 0.018454 -0.003221 -0.017667 0.82598 15.87805 7.65215 0.117234 0.079306 -0.348477 7.15634 4.41256 1.09449 0.002009 -0.003726 -0.001086 1.41457 4.46295 7.08822 0.000644 -0.002197 0.001413 7.30875 15.74263 5.80776 -0.025521 0.029361 -0.046824 3.94972 15.08949 1.63046 0.015436 -0.008373 0.042275 3.32431 4.42614 6.50801 0.002310 -0.001837 -0.001717 5.24182 4.42165 1.68840 0.001782 -0.002134 -0.001282 5.84929 15.05317 1.14551 0.025919 0.011974 -0.026161 3.32508 4.41678 1.09645 0.000624 -0.002244 0.000927 5.24223 4.45216 7.09014 0.001290 -0.005010 0.000052 3.38668 19.03524 7.00509 -0.064996 1.037339 0.300469 3.45031 17.42850 6.94575 -0.163282 0.165474 0.056071 6.05898 17.24315 7.81865 -0.152422 -0.037908 -0.008978 2.04696 17.28424 4.26230 -0.145741 -0.011617 0.039055 4.13752 17.22879 9.52386 0.083651 -0.066702 0.095379 1.06410 16.79076 6.37039 0.096961 -0.001018 -0.056271 3.34357 20.03439 7.17897 0.045298 -1.052648 -0.239524 4.24431 16.66829 4.91803 -0.405104 -0.526742 -0.037708 ----------------------------------------------------------------------------------- total drift: 0.030609 0.014630 0.080265 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.8982329852 eV energy without entropy= -445.8214547940 energy(sigma->0) = -445.87264025 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.919 0.172 1.796 6 0.713 0.924 0.153 1.789 7 0.727 0.938 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 0.915 0.148 1.770 11 0.596 0.883 0.446 1.924 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 0.718 0.904 0.154 1.776 17 0.708 0.898 0.179 1.784 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.913 0.054 1.693 21 0.706 0.914 0.149 1.769 22 0.725 0.925 0.057 1.706 23 0.723 0.931 0.062 1.716 24 0.725 0.924 0.057 1.705 25 0.723 0.934 0.063 1.720 26 0.707 0.923 0.178 1.808 27 0.713 0.902 0.152 1.767 28 0.727 0.938 0.059 1.723 29 0.707 0.914 0.148 1.769 30 0.729 0.925 0.057 1.712 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 1.778 37 0.707 0.903 0.176 1.786 38 0.727 0.922 0.056 1.704 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 0.952 0.483 2.063 43 1.245 2.940 0.006 4.191 44 1.247 2.938 0.009 4.194 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 4.193 48 1.238 2.957 0.008 4.203 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.947 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 2.934 0.009 4.192 56 1.238 2.968 0.005 4.211 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.134 0.006 0.000 0.141 63 0.136 0.006 0.000 0.143 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 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.123 0.006 0.000 0.129 74 1.010 2.075 0.006 3.092 75 1.475 3.747 0.006 5.228 76 1.474 3.751 0.005 5.230 77 1.474 3.748 0.006 5.228 78 1.471 3.742 0.003 5.216 79 1.472 3.726 0.006 5.204 80 1.478 3.713 0.004 5.195 -------------------------------------------------- tot 61.80 110.28 5.02 177.09 total amount of memory used by VASP MPI-rank0 810231. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9216. 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): 811.561 User time (sec): 809.669 System time (sec): 1.892 Elapsed time (sec): 811.609 Maximum memory used (kb): 1578728. Average memory used (kb): N/A Minor page faults: 184405 Major page faults: 0 Voluntary context switches: 8366