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 08:41:47 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 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.858 0.542 0.438- 51 1.64 6 2.36 27 2.37 18 2.38 6 0.103 0.537 0.306- 44 1.68 9 2.35 26 2.36 5 2.36 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.346 0.656 0.520- 76 1.56 43 1.65 78 1.66 74 1.70 80 2.14 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.39 17 0.102 0.542 0.821- 48 1.54 16 2.37 36 2.39 20 2.39 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.39 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.351 0.539 0.435- 43 1.65 6 2.36 27 2.36 38 2.37 27 0.606 0.541 0.312- 52 1.68 26 2.36 5 2.37 30 2.38 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 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 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.39 37 0.600 0.541 0.821- 56 1.65 36 2.37 40 2.38 16 2.39 38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.598 0.661 0.742- 77 1.59 75 1.59 56 1.64 74 1.70 43 0.334 0.591 0.527- 11 1.65 26 1.65 44 0.113 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.112 0.599 0.770- 63 0.98 17 1.54 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.593 0.532- 66 0.98 5 1.64 52 0.617 0.590 0.208- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.594 0.596 0.743- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.072 0.627 0.715- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.949 0.621 0.530- 51 0.98 67 0.514 0.595 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.447 0.744 0.645- 79 1.22 74 0.461 0.687 0.634- 42 1.70 11 1.70 75 0.796 0.678 0.722- 42 1.59 76 0.318 0.682 0.391- 11 1.56 77 0.548 0.681 0.877- 42 1.59 78 0.143 0.666 0.569- 11 1.66 79 0.432 0.791 0.664- 73 1.22 80 0.556 0.710 0.496- 11 2.14 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) 0.848920700 0.307563740 0.062702440 0.849493690 0.385262020 0.444367400 0.098808040 0.307362780 0.192634380 0.099141540 0.383377200 0.317783060 0.858059870 0.542183670 0.437834420 0.103087170 0.537484580 0.305964710 0.847599820 0.458766490 0.066209010 0.845286940 0.229669230 0.442140650 0.099176930 0.458473730 0.192283900 0.095132480 0.228933480 0.313872410 0.346339200 0.655610670 0.520449910 0.849340290 0.307997800 0.564796690 0.849336550 0.384191040 0.938917680 0.099073380 0.308904350 0.694256160 0.100112520 0.387340510 0.812797830 0.851862460 0.537298440 0.950062780 0.102012910 0.542055010 0.821291780 0.850939900 0.464269970 0.561120590 0.845271940 0.228911730 0.942585690 0.100480130 0.465694050 0.691214290 0.095399630 0.229983270 0.814990320 0.348904850 0.307573290 0.062821030 0.349696200 0.384686020 0.443727590 0.598991770 0.307697920 0.192574990 0.599943750 0.383799220 0.317781130 0.351376700 0.539319740 0.434642390 0.605881650 0.541088480 0.311806590 0.352453510 0.458557010 0.067890780 0.345062640 0.229369740 0.442048270 0.601265780 0.460553460 0.197847910 0.595205360 0.229235660 0.313941210 0.348592470 0.307622480 0.564656870 0.350493790 0.384276590 0.939397920 0.598878490 0.308304230 0.693403290 0.599856620 0.386327080 0.812130440 0.351915320 0.536940080 0.952208540 0.599571680 0.540586290 0.820827050 0.350628830 0.463124320 0.561629950 0.345351500 0.228927980 0.942730540 0.600843410 0.464552090 0.691110220 0.595258020 0.229668510 0.814834010 0.598216660 0.660868960 0.741837930 0.334021680 0.590769620 0.526894180 0.112638730 0.589644460 0.209926910 0.334259660 0.177933210 0.540723560 0.084047730 0.177216520 0.215992960 0.362516130 0.589322960 0.046539950 0.112181450 0.598870370 0.770301450 0.334245270 0.177388230 0.041065730 0.084448300 0.179300770 0.714255270 0.862745190 0.592848830 0.532129650 0.616702820 0.590322560 0.208476150 0.834093350 0.178349410 0.541131370 0.584419720 0.177570390 0.215892460 0.861995770 0.589904480 0.043949250 0.593871860 0.596287740 0.742549480 0.834329230 0.177381300 0.040949790 0.584204490 0.178829230 0.714555350 0.012634320 0.593955840 0.150000120 0.933290670 0.175073820 0.601329530 0.183015280 0.173683930 0.155836720 0.262600840 0.593834860 0.106769860 0.072458180 0.627138610 0.715007720 0.933246270 0.173846670 0.101179020 0.183871090 0.175616450 0.654348910 0.948934780 0.621308540 0.530424020 0.514370070 0.594739410 0.150564270 0.433275080 0.174615150 0.601017540 0.683367060 0.174005060 0.155711290 0.762873350 0.593867680 0.105353090 0.433266350 0.173890270 0.101206370 0.683513210 0.175381710 0.654470680 0.447016530 0.743653060 0.644911610 0.460690930 0.686620220 0.634120370 0.796050020 0.677661510 0.721577420 0.318272120 0.681662010 0.391445480 0.547832970 0.680502160 0.876511480 0.143281470 0.665635130 0.568784210 0.432176220 0.791021310 0.663799280 0.556019410 0.710367890 0.496424110 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) 0.84892070 0.30756374 0.06270244 0.84949369 0.38526202 0.44436740 0.09880804 0.30736278 0.19263438 0.09914154 0.38337720 0.31778306 0.85805987 0.54218367 0.43783442 0.10308717 0.53748458 0.30596471 0.84759982 0.45876649 0.06620901 0.84528694 0.22966923 0.44214065 0.09917693 0.45847373 0.19228390 0.09513248 0.22893348 0.31387241 0.34633920 0.65561067 0.52044991 0.84934029 0.30799780 0.56479669 0.84933655 0.38419104 0.93891768 0.09907338 0.30890435 0.69425616 0.10011252 0.38734051 0.81279783 0.85186246 0.53729844 0.95006278 0.10201291 0.54205501 0.82129178 0.85093990 0.46426997 0.56112059 0.84527194 0.22891173 0.94258569 0.10048013 0.46569405 0.69121429 0.09539963 0.22998327 0.81499032 0.34890485 0.30757329 0.06282103 0.34969620 0.38468602 0.44372759 0.59899177 0.30769792 0.19257499 0.59994375 0.38379922 0.31778113 0.35137670 0.53931974 0.43464239 0.60588165 0.54108848 0.31180659 0.35245351 0.45855701 0.06789078 0.34506264 0.22936974 0.44204827 0.60126578 0.46055346 0.19784791 0.59520536 0.22923566 0.31394121 0.34859247 0.30762248 0.56465687 0.35049379 0.38427659 0.93939792 0.59887849 0.30830423 0.69340329 0.59985662 0.38632708 0.81213044 0.35191532 0.53694008 0.95220854 0.59957168 0.54058629 0.82082705 0.35062883 0.46312432 0.56162995 0.34535150 0.22892798 0.94273054 0.60084341 0.46455209 0.69111022 0.59525802 0.22966851 0.81483401 0.59821666 0.66086896 0.74183793 0.33402168 0.59076962 0.52689418 0.11263873 0.58964446 0.20992691 0.33425966 0.17793321 0.54072356 0.08404773 0.17721652 0.21599296 0.36251613 0.58932296 0.04653995 0.11218145 0.59887037 0.77030145 0.33424527 0.17738823 0.04106573 0.08444830 0.17930077 0.71425527 0.86274519 0.59284883 0.53212965 0.61670282 0.59032256 0.20847615 0.83409335 0.17834941 0.54113137 0.58441972 0.17757039 0.21589246 0.86199577 0.58990448 0.04394925 0.59387186 0.59628774 0.74254948 0.83432923 0.17738130 0.04094979 0.58420449 0.17882923 0.71455535 0.01263432 0.59395584 0.15000012 0.93329067 0.17507382 0.60132953 0.18301528 0.17368393 0.15583672 0.26260084 0.59383486 0.10676986 0.07245818 0.62713861 0.71500772 0.93324627 0.17384667 0.10117902 0.18387109 0.17561645 0.65434891 0.94893478 0.62130854 0.53042402 0.51437007 0.59473941 0.15056427 0.43327508 0.17461515 0.60101754 0.68336706 0.17400506 0.15571129 0.76287335 0.59386768 0.10535309 0.43326635 0.17389027 0.10120637 0.68351321 0.17538171 0.65447068 0.44701653 0.74365306 0.64491161 0.46069093 0.68662022 0.63412037 0.79605002 0.67766151 0.72157742 0.31827212 0.68166201 0.39144548 0.54783297 0.68050216 0.87651148 0.14328147 0.66563513 0.56878421 0.43217622 0.79102131 0.66379928 0.55601941 0.71036789 0.49642411 position of ions in cartesian coordinates (Angst): 6.50536422 7.78942079 0.67952264 6.50975510 9.75722297 4.81572505 0.75717589 7.78433124 2.08762886 0.75973154 9.70948764 3.44389764 6.57539859 13.73145206 4.74492545 0.78996729 13.61244197 3.31581911 6.49524218 11.61881188 0.71752426 6.47751835 5.81664885 4.79159318 0.76000273 11.61139738 2.08383062 0.72900971 5.79801510 3.40151691 2.65403192 16.60412695 5.64025099 6.50857958 7.80041388 6.12084858 6.50855092 9.73009912 10.17529502 0.75920922 7.82337335 7.52383451 0.76717225 9.80986322 8.80850141 6.52790722 13.60772775 10.29607736 0.78173513 13.72819359 8.90055256 6.52083755 11.75819411 6.08100973 6.47740340 5.79746426 10.21504619 0.76998928 11.79426065 7.49086898 0.73105690 5.82460229 8.83226200 2.67369276 7.78966266 0.68080784 2.67975695 9.74263508 4.80879126 4.59013383 7.79281906 2.08698524 4.59742895 9.72017581 3.44387673 2.69263479 13.65891960 4.71033259 4.64293167 13.70371506 3.37912909 2.70088649 11.61350655 0.73575003 2.64424952 5.80906391 4.79059203 4.60755980 11.66406904 2.14412924 4.56111819 5.80566817 3.40226252 2.67129896 7.79090845 6.11933331 2.68586896 9.73226577 10.18049950 4.58926576 7.80817459 7.51459174 4.59676126 9.78419689 8.80126873 2.69676229 13.59865185 10.31933152 4.59457774 13.69099650 8.89551616 2.68690379 11.72917915 6.08652979 2.64646308 5.79787581 10.21661597 4.60432314 11.76533914 7.48974114 4.56152173 5.81663062 8.83056802 4.58419409 16.73729945 8.03949053 2.55964154 14.96194955 5.71008922 0.86316185 14.93345352 2.27503250 2.56146520 4.50637206 5.85996181 0.64406616 4.48822103 2.34077187 2.77799736 14.92531115 0.50436554 0.85965767 15.16711076 8.34795709 2.56135493 4.49256979 0.44503999 0.64713577 4.54100716 7.74057007 6.61130267 15.01460804 5.76682737 4.72585538 14.95062722 2.25931024 6.39174075 4.51691283 5.86438135 4.47846676 4.49718321 2.33968272 6.60555979 14.94003884 0.47628945 4.55089945 15.10170256 8.04720178 6.39354832 4.49239428 0.44378352 4.47681743 4.52906484 7.74382211 0.09681806 15.04264440 1.62559030 7.15189973 4.43395458 6.51676446 1.40246439 4.39875395 1.68884305 2.01233650 15.03958043 1.15709273 0.55525428 15.88303786 7.74872456 7.15155949 4.40287553 1.09650335 1.40902255 4.44769734 7.09134927 7.27178211 15.73538435 5.74834301 3.94166928 15.06248925 1.63170414 3.32023027 4.42233821 6.51338335 5.23671012 4.40688695 1.68748373 5.84597477 15.04041164 1.14173883 3.32016337 4.40397976 1.09679975 5.23783008 4.44175226 7.09266892 3.42553237 18.83390613 6.98907479 3.53032067 17.38948102 6.87212732 6.10021091 17.16259093 7.81992211 2.43895108 17.26390840 4.24219644 4.19809883 17.23453380 9.49898280 1.09798023 16.85800843 6.16406237 3.31180959 20.03356390 7.19376539 4.26083234 17.99091926 5.37987715 -------------------------------------------------------------------------------------------------------- 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 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2354 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2105716E+04 (-0.1160235E+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 = 23391.99682606 -Hartree energ DENC = -37567.45550062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32224188 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00332706 eigenvalues EBANDS = -529.23831202 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2105.71593525 eV energy without entropy = 2105.71260819 energy(sigma->0) = 2105.71482623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2243062E+04 (-0.2152787E+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 = 23391.99682606 -Hartree energ DENC = -37567.45550062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32224188 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00657387 eigenvalues EBANDS = -2772.30306775 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.34557367 eV energy without entropy = -137.35214755 energy(sigma->0) = -137.34776496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3249184E+03 (-0.3198017E+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 = 23391.99682606 -Hartree energ DENC = -37567.45550062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32224188 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02227936 eigenvalues EBANDS = -3097.19262861 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.26398776 eV energy without entropy = -462.24170840 energy(sigma->0) = -462.25656130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1296681E+02 (-0.1291588E+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 = 23391.99682606 -Hartree energ DENC = -37567.45550062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32224188 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02236377 eigenvalues EBANDS = -3110.15935148 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.23079505 eV energy without entropy = -475.20843127 energy(sigma->0) = -475.22334045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4710910E+00 (-0.4708161E+00) number of electron 325.9999760 magnetization augmentation part 12.2733908 magnetization Broyden mixing: rms(total) = 0.43293E+01 rms(broyden)= 0.43261E+01 rms(prec ) = 0.45215E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -37567.45550062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32224188 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02234089 eigenvalues EBANDS = -3110.63046539 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.70188607 eV energy without entropy = -475.67954518 energy(sigma->0) = -475.69443910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.2850991E+02 (-0.1489966E+02) number of electron 325.9999812 magnetization augmentation part 9.3289458 magnetization Broyden mixing: rms(total) = 0.27710E+01 rms(broyden)= 0.27679E+01 rms(prec ) = 0.28239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8876 0.8876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -37970.99679242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.01242683 PAW double counting = 19994.50216337 -19325.83530092 entropy T*S EENTRO = 0.03500064 eigenvalues EBANDS = -2698.78817625 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.19197849 eV energy without entropy = -447.22697913 energy(sigma->0) = -447.20364537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2912065E+01 (-0.2449569E+01) number of electron 325.9999813 magnetization augmentation part 8.8212006 magnetization Broyden mixing: rms(total) = 0.13274E+01 rms(broyden)= 0.13269E+01 rms(prec ) = 0.13726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0855 1.0855 1.0855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38006.29911624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.44787356 PAW double counting = 26962.77572112 -26293.69938932 entropy T*S EENTRO = 0.02225419 eigenvalues EBANDS = -2664.40595719 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27991362 eV energy without entropy = -444.30216781 energy(sigma->0) = -444.28733168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1196671E+01 (-0.2804717E+01) number of electron 325.9999789 magnetization augmentation part 9.4578603 magnetization Broyden mixing: rms(total) = 0.11409E+01 rms(broyden)= 0.11360E+01 rms(prec ) = 0.12663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9739 1.4911 0.7154 0.7154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38013.38007093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.83749322 PAW double counting = 30653.67721663 -29984.07659133 entropy T*S EENTRO = -0.01518335 eigenvalues EBANDS = -2660.39814874 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47658425 eV energy without entropy = -445.46140089 energy(sigma->0) = -445.47152313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) : 0.1533689E+01 (-0.5320567E+00) number of electron 325.9999817 magnetization augmentation part 9.1059720 magnetization Broyden mixing: rms(total) = 0.67211E+00 rms(broyden)= 0.66375E+00 rms(prec ) = 0.70727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0179 2.0096 0.8114 0.8114 0.4392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38034.95063028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.41093599 PAW double counting = 32543.85788142 -31874.54364197 entropy T*S EENTRO = 0.00386892 eigenvalues EBANDS = -2639.60000949 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.94289513 eV energy without entropy = -443.94676406 energy(sigma->0) = -443.94418477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.4718289E+00 (-0.1655057E+00) number of electron 325.9999808 magnetization augmentation part 9.1728488 magnetization Broyden mixing: rms(total) = 0.26405E+00 rms(broyden)= 0.26333E+00 rms(prec ) = 0.28706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0500 2.3397 0.9623 0.9623 0.4928 0.4928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38055.96175320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43226146 PAW double counting = 34615.71477363 -33946.32898919 entropy T*S EENTRO = -0.02303748 eigenvalues EBANDS = -2620.18302169 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.47106620 eV energy without entropy = -443.44802872 energy(sigma->0) = -443.46338704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.2416383E-01 (-0.2792755E-01) number of electron 325.9999810 magnetization augmentation part 9.1520537 magnetization Broyden mixing: rms(total) = 0.18565E+00 rms(broyden)= 0.18561E+00 rms(prec ) = 0.20479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1134 2.3471 1.4786 0.8984 0.8984 0.5288 0.5288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38068.57472753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68726736 PAW double counting = 35355.02502979 -34685.71096686 entropy T*S EENTRO = -0.02395995 eigenvalues EBANDS = -2608.72824545 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.44690237 eV energy without entropy = -443.42294243 energy(sigma->0) = -443.43891572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9972261E-02 (-0.4622188E-01) number of electron 325.9999804 magnetization augmentation part 9.2357159 magnetization Broyden mixing: rms(total) = 0.15675E+00 rms(broyden)= 0.15448E+00 rms(prec ) = 0.17845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1574 2.2816 2.2816 0.9335 0.9335 0.5812 0.5812 0.5095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38069.32728915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81285304 PAW double counting = 35230.60793258 -34561.18495744 entropy T*S EENTRO = -0.05174092 eigenvalues EBANDS = -2608.19237301 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.45687463 eV energy without entropy = -443.40513372 energy(sigma->0) = -443.43962766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.1003014E-01 (-0.1178958E-01) number of electron 325.9999808 magnetization augmentation part 9.1703472 magnetization Broyden mixing: rms(total) = 0.60476E-01 rms(broyden)= 0.59107E-01 rms(prec ) = 0.66615E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1258 2.4154 2.4154 0.9012 0.9012 0.7208 0.5795 0.5795 0.4930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38068.56909842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91897827 PAW double counting = 35142.25437406 -34472.80468958 entropy T*S EENTRO = -0.02763940 eigenvalues EBANDS = -2609.09746969 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.44684449 eV energy without entropy = -443.41920509 energy(sigma->0) = -443.43763136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1734714E-02 (-0.2057076E-02) number of electron 325.9999807 magnetization augmentation part 9.1943408 magnetization Broyden mixing: rms(total) = 0.31009E-01 rms(broyden)= 0.30697E-01 rms(prec ) = 0.36027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1379 2.5195 2.5195 0.8905 0.8905 0.9193 0.9193 0.5603 0.5603 0.4621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38068.61287627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94835083 PAW double counting = 35102.45171831 -34432.97271305 entropy T*S EENTRO = -0.03741473 eigenvalues EBANDS = -2609.10434456 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.44857920 eV energy without entropy = -443.41116448 energy(sigma->0) = -443.43610763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1540371E-02 (-0.4631712E-03) number of electron 325.9999807 magnetization augmentation part 9.1911148 magnetization Broyden mixing: rms(total) = 0.11974E-01 rms(broyden)= 0.11864E-01 rms(prec ) = 0.15625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 2.5500 2.4174 1.3905 0.9820 0.9820 0.7952 0.7952 0.5625 0.5625 0.4572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38068.15226585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98098158 PAW double counting = 35080.06826379 -34410.58237723 entropy T*S EENTRO = -0.03470666 eigenvalues EBANDS = -2609.60871547 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.45011958 eV energy without entropy = -443.41541292 energy(sigma->0) = -443.43855069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.2428409E-02 (-0.1723393E-03) number of electron 325.9999807 magnetization augmentation part 9.1895428 magnetization Broyden mixing: rms(total) = 0.88561E-02 rms(broyden)= 0.88367E-02 rms(prec ) = 0.11997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 2.7079 2.5121 1.3967 1.3572 0.9293 0.9293 0.8703 0.8703 0.5616 0.5616 0.4595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38067.74921716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00983557 PAW double counting = 35067.28608967 -34397.80759975 entropy T*S EENTRO = -0.03466131 eigenvalues EBANDS = -2610.03569527 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.45254799 eV energy without entropy = -443.41788668 energy(sigma->0) = -443.44099422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.2415380E-02 (-0.9344968E-04) number of electron 325.9999807 magnetization augmentation part 9.1955969 magnetization Broyden mixing: rms(total) = 0.84639E-02 rms(broyden)= 0.83920E-02 rms(prec ) = 0.11181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2148 3.0232 2.3497 1.9434 1.0832 1.0832 0.9231 0.9231 0.8335 0.8335 0.5606 0.5606 0.4603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38066.94541397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00884359 PAW double counting = 35044.54746582 -34375.06441974 entropy T*S EENTRO = -0.03607365 eigenvalues EBANDS = -2610.84406568 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.45496337 eV energy without entropy = -443.41888972 energy(sigma->0) = -443.44293882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2073215E-02 (-0.6365328E-04) number of electron 325.9999807 magnetization augmentation part 9.1923560 magnetization Broyden mixing: rms(total) = 0.40652E-02 rms(broyden)= 0.39974E-02 rms(prec ) = 0.55795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 3.1716 2.2988 2.2988 1.1622 1.1622 1.0265 0.9320 0.9320 0.8172 0.8172 0.5601 0.5601 0.4606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38066.39220372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02557387 PAW double counting = 35047.01191611 -34377.53572364 entropy T*S EENTRO = -0.03459736 eigenvalues EBANDS = -2611.41070211 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.45703658 eV energy without entropy = -443.42243922 energy(sigma->0) = -443.44550413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1951181E-02 (-0.2948883E-04) number of electron 325.9999807 magnetization augmentation part 9.1916705 magnetization Broyden mixing: rms(total) = 0.33067E-02 rms(broyden)= 0.32973E-02 rms(prec ) = 0.42605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 3.8099 2.5904 2.4350 1.3535 1.3535 0.9425 0.9425 1.0096 1.0096 0.8019 0.8019 0.5603 0.5603 0.4604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38065.78675293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02654663 PAW double counting = 35052.75379349 -34383.27865296 entropy T*S EENTRO = -0.03441094 eigenvalues EBANDS = -2612.01821132 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.45898776 eV energy without entropy = -443.42457682 energy(sigma->0) = -443.44751745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1534906E-02 (-0.3079765E-04) number of electron 325.9999807 magnetization augmentation part 9.1917457 magnetization Broyden mixing: rms(total) = 0.21100E-02 rms(broyden)= 0.21081E-02 rms(prec ) = 0.25201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 4.8703 2.5647 2.5125 1.4242 1.4242 0.9888 0.9888 0.9482 0.9482 0.8419 0.8419 0.5604 0.5604 0.4605 0.7771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38065.12727379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02273922 PAW double counting = 35055.42937958 -34385.95396945 entropy T*S EENTRO = -0.03446674 eigenvalues EBANDS = -2612.67563176 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.46052267 eV energy without entropy = -443.42605593 energy(sigma->0) = -443.44903375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.5334804E-03 (-0.7564651E-05) number of electron 325.9999807 magnetization augmentation part 9.1916206 magnetization Broyden mixing: rms(total) = 0.28263E-02 rms(broyden)= 0.28221E-02 rms(prec ) = 0.32461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4810 5.9183 2.8216 2.5186 1.9937 1.2352 1.2352 1.2256 0.9444 0.9444 0.5603 0.5603 0.4605 0.8217 0.8217 0.8171 0.8171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38064.76229390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01994708 PAW double counting = 35057.11251591 -34387.63659358 entropy T*S EENTRO = -0.03425421 eigenvalues EBANDS = -2613.03907771 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.46105615 eV energy without entropy = -443.42680194 energy(sigma->0) = -443.44963808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.2691808E-03 (-0.6734638E-05) number of electron 325.9999807 magnetization augmentation part 9.1924093 magnetization Broyden mixing: rms(total) = 0.11491E-02 rms(broyden)= 0.11393E-02 rms(prec ) = 0.12795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4814 6.5375 2.7043 2.3986 2.2343 1.2663 1.2663 1.1147 0.9593 0.9593 0.5603 0.5603 0.4605 0.8326 0.8326 0.8752 0.8752 0.7461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38064.51318686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01660465 PAW double counting = 35058.34644179 -34388.87038401 entropy T*S EENTRO = -0.03447074 eigenvalues EBANDS = -2613.28503042 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.46132533 eV energy without entropy = -443.42685459 energy(sigma->0) = -443.44983508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6035286E-04 (-0.9390954E-06) number of electron 325.9999807 magnetization augmentation part 9.1927107 magnetization Broyden mixing: rms(total) = 0.80472E-03 rms(broyden)= 0.79540E-03 rms(prec ) = 0.88241E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 6.9510 2.8357 2.3879 2.3879 1.6429 1.0467 1.0467 0.4605 0.5603 0.5603 0.9180 0.9180 1.0209 1.0209 1.0273 0.8082 0.8082 0.8115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38064.44027360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01594263 PAW double counting = 35057.04894730 -34387.57208416 entropy T*S EENTRO = -0.03458980 eigenvalues EBANDS = -2613.35802832 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.46138568 eV energy without entropy = -443.42679588 energy(sigma->0) = -443.44985575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.6507996E-04 (-0.1326767E-05) number of electron 325.9999807 magnetization augmentation part 9.1928763 magnetization Broyden mixing: rms(total) = 0.76053E-03 rms(broyden)= 0.75832E-03 rms(prec ) = 0.86073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4898 7.1584 2.8410 2.4315 2.0226 2.0226 1.0834 1.0834 0.9358 0.9358 0.5603 0.5603 0.4605 0.9517 0.9517 0.8364 0.8364 0.9339 0.9339 0.7674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38064.35069492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01474868 PAW double counting = 35057.42430370 -34387.94676990 entropy T*S EENTRO = -0.03466075 eigenvalues EBANDS = -2613.44707784 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.46145076 eV energy without entropy = -443.42679001 energy(sigma->0) = -443.44989718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1568208E-04 (-0.3552069E-06) number of electron 325.9999807 magnetization augmentation part 9.1928789 magnetization Broyden mixing: rms(total) = 0.77475E-03 rms(broyden)= 0.77452E-03 rms(prec ) = 0.88403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 7.4096 2.7722 2.7398 2.1586 2.1586 1.2726 1.2726 1.3041 0.9796 0.9796 0.9433 0.9433 0.5603 0.5603 0.4605 0.8491 0.8491 0.8183 0.8183 0.7401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38064.33379492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01527960 PAW double counting = 35057.77768733 -34388.30058390 entropy T*S EENTRO = -0.03466994 eigenvalues EBANDS = -2613.46408488 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.46146644 eV energy without entropy = -443.42679650 energy(sigma->0) = -443.44990980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.3919662E-04 (-0.5044240E-06) number of electron 325.9999807 magnetization augmentation part 9.1926094 magnetization Broyden mixing: rms(total) = 0.28715E-03 rms(broyden)= 0.28117E-03 rms(prec ) = 0.31031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 7.5764 3.4513 2.6793 2.1159 2.1159 1.4455 0.9837 0.9837 1.0343 1.0343 1.0690 1.0690 0.5603 0.5603 0.4605 0.9103 0.9103 0.8377 0.8377 0.8066 0.8066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38064.26192167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01543210 PAW double counting = 35058.52763564 -34389.05088955 entropy T*S EENTRO = -0.03458228 eigenvalues EBANDS = -2613.53588014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.46150564 eV energy without entropy = -443.42692336 energy(sigma->0) = -443.44997821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1361406E-04 (-0.2051624E-06) number of electron 325.9999807 magnetization augmentation part 9.1925142 magnetization Broyden mixing: rms(total) = 0.34158E-03 rms(broyden)= 0.33999E-03 rms(prec ) = 0.37984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5281 7.6079 3.4255 2.6507 2.4484 1.8368 1.8368 1.1746 1.1746 0.9958 0.9958 0.4605 0.5603 0.5603 0.9281 0.9281 0.9505 0.9505 0.8922 0.8922 0.8162 0.8162 0.7166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38064.21780297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01487919 PAW double counting = 35058.48627756 -34389.00952947 entropy T*S EENTRO = -0.03455207 eigenvalues EBANDS = -2613.57949177 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.46151925 eV energy without entropy = -443.42696719 energy(sigma->0) = -443.45000190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3804456E-05 (-0.9632558E-07) number of electron 325.9999807 magnetization augmentation part 9.1925142 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.99682606 -Hartree energ DENC = -38064.19710818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01451446 PAW double counting = 35058.08624943 -34388.60935832 entropy T*S EENTRO = -0.03454545 eigenvalues EBANDS = -2613.59997527 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.46152306 eV energy without entropy = -443.42697761 energy(sigma->0) = -443.45000791 -------------------------------------------------------------------------------------------------------- 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 -89.6987 2 -89.7400 3 -89.6962 4 -89.7201 5 -89.9227 6 -89.8851 7 -89.5888 8 -90.0380 9 -89.6013 10 -90.0310 11 -91.1433 12 -89.6697 13 -89.7317 14 -89.6906 15 -89.7992 16 -89.8558 17 -89.8982 18 -89.7141 19 -90.0251 20 -89.7222 21 -90.0371 22 -89.6959 23 -89.7544 24 -89.6981 25 -89.7041 26 -90.0760 27 -89.9714 28 -89.5816 29 -90.0422 30 -89.6247 31 -90.0348 32 -89.6745 33 -89.7316 34 -89.6815 35 -89.7789 36 -89.8578 37 -90.1071 38 -89.7543 39 -90.0246 40 -89.7727 41 -90.0383 42 -90.9701 43 -77.0839 44 -76.7498 45 -76.8274 46 -76.8270 47 -76.6659 48 -76.7917 49 -76.8267 50 -76.8290 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13.61244 3.31582 -0.030371 -0.038807 0.112794 6.49524 11.61881 0.71752 -0.008644 0.051355 0.011052 6.47752 5.81665 4.79159 -0.000323 -0.001139 -0.028721 0.76000 11.61140 2.08383 0.013038 -0.001452 -0.019832 0.72901 5.79802 3.40152 -0.000020 -0.006360 0.028510 2.65403 16.60413 5.64025 -2.072481 0.480521 0.913662 6.50858 7.80041 6.12085 0.000844 -0.000364 0.032804 6.50855 9.73010 10.17530 -0.008448 0.010575 0.001536 0.75921 7.82337 7.52383 0.003503 0.000442 -0.032431 0.76717 9.80986 8.80850 0.003522 0.000439 0.000556 6.52791 13.60773 10.29608 -0.018261 -0.110683 -0.212322 0.78174 13.72819 8.90055 -0.210853 -2.527059 1.315472 6.52084 11.75819 6.08101 0.002692 -0.037294 0.020766 6.47740 5.79746 10.21505 0.005360 -0.007020 -0.023652 0.76999 11.79426 7.49087 -0.018095 -0.003702 -0.017905 0.73106 5.82460 8.83226 0.003015 -0.003443 0.018363 2.67369 7.78966 0.68081 0.005715 0.002893 0.037244 2.67976 9.74264 4.80879 0.003181 0.017756 -0.023726 4.59013 7.79282 2.08699 0.001408 0.012153 -0.036071 4.59743 9.72018 3.44388 0.001299 0.017851 0.009947 2.69263 13.65892 4.71033 0.018868 -0.517856 -0.534579 4.64293 13.70372 3.37913 0.074727 -0.306275 0.029976 2.70089 11.61351 0.73575 0.009069 0.046240 0.012929 2.64425 5.80906 4.79059 0.004114 -0.005209 -0.039598 4.60756 11.66407 2.14413 -0.022621 -0.046540 0.007014 4.56112 5.80567 3.40226 0.003559 -0.005262 0.033172 2.67130 7.79091 6.11933 0.002388 0.012437 0.045507 2.68587 9.73227 10.18050 -0.000328 0.010455 0.004313 4.58927 7.80817 7.51459 0.006142 -0.003657 -0.034740 4.59676 9.78420 8.80127 -0.008163 0.006652 0.023150 2.69676 13.59865 10.31933 -0.071728 -0.099209 -0.224609 4.59458 13.69100 8.89552 0.012570 -0.230089 0.372509 2.68690 11.72918 6.08653 0.015703 -0.021046 0.064659 2.64646 5.79788 10.21662 0.003417 -0.008124 -0.021807 4.60432 11.76534 7.48974 0.001574 0.030039 -0.032141 4.56152 5.81663 8.83057 0.002820 -0.008117 0.023215 4.58419 16.73730 8.03949 0.927359 -0.569910 0.740682 2.55964 14.96195 5.71009 0.997096 0.894366 -0.145122 0.86316 14.93345 2.27503 0.022076 0.047105 0.033399 2.56147 4.50637 5.85996 0.001303 0.007672 0.003154 0.64407 4.48822 2.34077 -0.002032 0.001076 -0.004679 2.77800 14.92531 0.50437 0.059082 0.073197 0.053227 0.85966 15.16711 8.34796 0.278142 3.150618 -1.332778 2.56135 4.49257 0.44504 -0.002327 -0.000962 0.003888 0.64714 4.54101 7.74057 -0.002137 0.003031 -0.006933 6.61130 15.01461 5.76683 -0.173364 0.262520 0.288560 4.72586 14.95063 2.25931 -0.062308 0.193398 0.161991 6.39174 4.51691 5.86438 -0.000156 0.003061 0.001539 4.47847 4.49718 2.33968 -0.001275 0.005250 -0.003002 6.60556 14.94004 0.47629 0.016917 0.064968 0.049444 4.55090 15.10170 8.04720 -0.172304 0.302173 -0.214624 6.39355 4.49239 0.44378 -0.002626 0.002265 0.003264 4.47682 4.52906 7.74382 -0.001198 -0.000508 -0.005935 0.09682 15.04264 1.62559 -0.018260 -0.022627 -0.014273 7.15190 4.43395 6.51676 0.002308 -0.000353 -0.000666 1.40246 4.39875 1.68884 0.002999 -0.000602 -0.000352 2.01234 15.03958 1.15709 -0.009978 -0.022473 -0.028101 0.55525 15.88304 7.74872 0.072409 -0.483966 0.213182 7.15156 4.40288 1.09650 0.002134 -0.002004 -0.002642 1.40902 4.44770 7.09135 0.000662 -0.002173 0.001707 7.27178 15.73538 5.74834 0.080085 0.075725 -0.186824 3.94167 15.06249 1.63170 -0.051129 -0.033111 -0.056416 3.32023 4.42234 6.51338 0.005281 -0.001324 -0.000961 5.23671 4.40689 1.68748 0.001849 -0.000208 0.000461 5.84597 15.04041 1.14174 0.028159 -0.007284 -0.051927 3.32016 4.40398 1.09680 -0.000192 0.000367 -0.000857 5.23783 4.44175 7.09267 0.003148 -0.003952 -0.000107 3.42553 18.83391 6.98907 -0.715668 3.403687 0.883859 3.53032 17.38948 6.87213 -0.174235 0.352198 0.628123 6.10021 17.16259 7.81992 0.104294 0.167195 -0.174664 2.43895 17.26391 4.24220 -0.335792 -0.463977 -1.690876 4.19810 17.23453 9.49898 -0.201563 0.104006 -0.036832 1.09798 16.85801 6.16406 -0.308130 0.012531 0.337270 3.31181 20.03356 7.19377 0.398116 -3.720250 -0.585767 4.26083 17.99092 5.37988 1.470763 -0.195409 -0.365187 ----------------------------------------------------------------------------------- total drift: 0.076399 0.012396 0.075193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.4615230590 eV energy without entropy= -443.4269776117 energy(sigma->0) = -443.45000791 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.928 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.703 0.928 0.171 1.802 6 0.708 0.930 0.152 1.790 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.624 0.937 0.478 2.039 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.923 0.057 1.705 15 0.723 0.919 0.060 1.702 16 0.713 0.919 0.151 1.783 17 0.705 0.951 0.227 1.883 18 0.726 0.920 0.056 1.702 19 0.706 0.918 0.149 1.773 20 0.726 0.917 0.055 1.698 21 0.706 0.915 0.149 1.770 22 0.724 0.926 0.057 1.706 23 0.723 0.929 0.061 1.713 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.927 0.167 1.800 27 0.709 0.920 0.152 1.781 28 0.725 0.939 0.059 1.724 29 0.706 0.915 0.148 1.770 30 0.726 0.931 0.058 1.715 31 0.706 0.916 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.712 0.920 0.152 1.784 37 0.705 0.908 0.165 1.778 38 0.724 0.924 0.057 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.055 1.698 41 0.706 0.916 0.149 1.770 42 0.630 0.965 0.495 2.089 43 1.244 2.958 0.006 4.208 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.229 3.017 0.008 4.253 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.241 2.956 0.010 4.207 52 1.246 2.941 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.192 56 1.236 2.973 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.140 0.006 0.000 0.146 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 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 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.098 0.003 0.000 0.102 74 1.016 2.065 0.011 3.092 75 1.474 3.754 0.006 5.233 76 1.477 3.762 0.007 5.246 77 1.475 3.747 0.006 5.229 78 1.470 3.759 0.004 5.233 79 1.476 3.669 0.002 5.147 80 1.501 3.610 0.004 5.115 -------------------------------------------------- tot 61.79 110.46 5.09 177.33 total amount of memory used by VASP MPI-rank0 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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): 792.376 User time (sec): 790.672 System time (sec): 1.704 Elapsed time (sec): 792.429 Maximum memory used (kb): 1580284. Average memory used (kb): N/A Minor page faults: 170493 Major page faults: 0 Voluntary context switches: 8401