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 16:58:54 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 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.858 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38 6 0.105 0.538 0.307- 44 1.68 9 2.36 26 2.37 5 2.37 7 0.849 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.348 0.662 0.518- 76 1.62 43 1.70 78 1.71 80 1.73 74 1.74 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.37 37 2.39 17 0.102 0.542 0.822- 48 1.62 16 2.37 36 2.38 20 2.39 18 0.851 0.464 0.561- 2 2.36 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.39 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 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- 25 2.35 4 2.36 32 2.36 38 2.38 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 0.355 0.542 0.435- 43 1.62 27 2.36 6 2.37 38 2.39 27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.37 5 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.37 36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.351 0.465 0.561- 23 2.38 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.593 0.661 0.746- 77 1.59 75 1.60 56 1.65 74 1.70 43 0.359 0.596 0.516- 26 1.62 11 1.70 44 0.113 0.589 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.117 0.604 0.780- 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 0.868 0.592 0.536- 66 0.98 5 1.64 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.67 56 0.597 0.596 0.745- 37 1.63 42 1.65 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.092 0.625 0.705- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.948 0.622 0.527- 51 0.98 67 0.514 0.595 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.01 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.439 0.751 0.654- 79 0.99 74 0.440 0.688 0.652- 42 1.70 11 1.74 75 0.789 0.679 0.720- 42 1.60 76 0.274 0.680 0.384- 11 1.62 77 0.549 0.680 0.884- 42 1.59 78 0.141 0.665 0.577- 11 1.71 79 0.436 0.790 0.660- 73 0.99 80 0.558 0.676 0.469- 11 1.73 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) 0.849323120 0.307746480 0.062709700 0.849913210 0.385211750 0.444385760 0.099226150 0.307484000 0.192625690 0.099227840 0.383501280 0.317695730 0.858428870 0.542156970 0.438517660 0.104715520 0.538033500 0.306568290 0.848525500 0.458804060 0.066259880 0.845614960 0.229798070 0.442172680 0.099764540 0.458686050 0.192902010 0.095388990 0.229057500 0.313734060 0.348015080 0.662427140 0.517915570 0.849771860 0.308048530 0.564989510 0.849569200 0.384366650 0.939013710 0.099535470 0.309196950 0.694373450 0.100268090 0.387697500 0.813037420 0.851510310 0.537210430 0.950678720 0.101928770 0.542467650 0.822237380 0.850887140 0.464206280 0.560662550 0.845624720 0.229072060 0.942585980 0.100549940 0.466341250 0.691253860 0.095757410 0.230186640 0.814937900 0.349285300 0.307773140 0.062798510 0.349673290 0.385382950 0.443710290 0.599358600 0.307916660 0.192566220 0.600304330 0.383813610 0.318269820 0.354895470 0.541981630 0.434520620 0.606871230 0.540251270 0.310157150 0.352782980 0.458773020 0.068217970 0.345354930 0.229564690 0.441967330 0.602149320 0.460132950 0.197241680 0.595563940 0.229484460 0.313882240 0.348974260 0.307972230 0.564678120 0.350638260 0.384591300 0.939694210 0.599249740 0.308510990 0.693561940 0.599979520 0.386544740 0.812400890 0.351852610 0.536928510 0.952596850 0.600096740 0.540834550 0.820923800 0.350990640 0.464867610 0.560872530 0.345783620 0.229068230 0.942714940 0.600998260 0.464709990 0.691383210 0.595620790 0.229802730 0.814687730 0.592745370 0.661317900 0.746336230 0.359371010 0.595545240 0.516000080 0.112586930 0.589428500 0.209141070 0.334615370 0.178107440 0.540539490 0.084294570 0.177334070 0.215950660 0.363968680 0.589128380 0.046645060 0.117042810 0.603795320 0.779578640 0.334511160 0.177564290 0.041066950 0.084647170 0.179601280 0.714012130 0.868037390 0.591825640 0.536061700 0.615245890 0.591204990 0.211592410 0.834371400 0.178420250 0.540911550 0.584728090 0.177828310 0.215907580 0.861391780 0.589806760 0.043957750 0.597400380 0.596218710 0.744999150 0.834583310 0.177566800 0.040908140 0.584477830 0.178972810 0.714425880 0.012457930 0.594011300 0.149577700 0.933543970 0.175188290 0.601165190 0.183297810 0.173790610 0.155809270 0.263489820 0.593967680 0.106307110 0.091526350 0.625015000 0.705098850 0.933560730 0.173949230 0.101063200 0.184204260 0.175816750 0.654235820 0.947991600 0.621990130 0.527461950 0.514450120 0.594932150 0.151973500 0.433688710 0.174690290 0.600779800 0.683678640 0.174222700 0.155740240 0.762648790 0.594403400 0.105169560 0.433525300 0.174071480 0.101221920 0.683826090 0.175470490 0.654379800 0.439025760 0.751438080 0.654238810 0.439927410 0.688061050 0.652077850 0.788692890 0.679356590 0.719586550 0.274327650 0.679741650 0.383996400 0.548973110 0.679528630 0.883734670 0.141096240 0.664670280 0.577397860 0.435654190 0.790303110 0.659674350 0.558465690 0.675542710 0.469422920 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) 0.84932312 0.30774648 0.06270970 0.84991321 0.38521175 0.44438576 0.09922615 0.30748400 0.19262569 0.09922784 0.38350128 0.31769573 0.85842887 0.54215697 0.43851766 0.10471552 0.53803350 0.30656829 0.84852550 0.45880406 0.06625988 0.84561496 0.22979807 0.44217268 0.09976454 0.45868605 0.19290201 0.09538899 0.22905750 0.31373406 0.34801508 0.66242714 0.51791557 0.84977186 0.30804853 0.56498951 0.84956920 0.38436665 0.93901371 0.09953547 0.30919695 0.69437345 0.10026809 0.38769750 0.81303742 0.85151031 0.53721043 0.95067872 0.10192877 0.54246765 0.82223738 0.85088714 0.46420628 0.56066255 0.84562472 0.22907206 0.94258598 0.10054994 0.46634125 0.69125386 0.09575741 0.23018664 0.81493790 0.34928530 0.30777314 0.06279851 0.34967329 0.38538295 0.44371029 0.59935860 0.30791666 0.19256622 0.60030433 0.38381361 0.31826982 0.35489547 0.54198163 0.43452062 0.60687123 0.54025127 0.31015715 0.35278298 0.45877302 0.06821797 0.34535493 0.22956469 0.44196733 0.60214932 0.46013295 0.19724168 0.59556394 0.22948446 0.31388224 0.34897426 0.30797223 0.56467812 0.35063826 0.38459130 0.93969421 0.59924974 0.30851099 0.69356194 0.59997952 0.38654474 0.81240089 0.35185261 0.53692851 0.95259685 0.60009674 0.54083455 0.82092380 0.35099064 0.46486761 0.56087253 0.34578362 0.22906823 0.94271494 0.60099826 0.46470999 0.69138321 0.59562079 0.22980273 0.81468773 0.59274537 0.66131790 0.74633623 0.35937101 0.59554524 0.51600008 0.11258693 0.58942850 0.20914107 0.33461537 0.17810744 0.54053949 0.08429457 0.17733407 0.21595066 0.36396868 0.58912838 0.04664506 0.11704281 0.60379532 0.77957864 0.33451116 0.17756429 0.04106695 0.08464717 0.17960128 0.71401213 0.86803739 0.59182564 0.53606170 0.61524589 0.59120499 0.21159241 0.83437140 0.17842025 0.54091155 0.58472809 0.17782831 0.21590758 0.86139178 0.58980676 0.04395775 0.59740038 0.59621871 0.74499915 0.83458331 0.17756680 0.04090814 0.58447783 0.17897281 0.71442588 0.01245793 0.59401130 0.14957770 0.93354397 0.17518829 0.60116519 0.18329781 0.17379061 0.15580927 0.26348982 0.59396768 0.10630711 0.09152635 0.62501500 0.70509885 0.93356073 0.17394923 0.10106320 0.18420426 0.17581675 0.65423582 0.94799160 0.62199013 0.52746195 0.51445012 0.59493215 0.15197350 0.43368871 0.17469029 0.60077980 0.68367864 0.17422270 0.15574024 0.76264879 0.59440340 0.10516956 0.43352530 0.17407148 0.10122192 0.68382609 0.17547049 0.65437980 0.43902576 0.75143808 0.65423881 0.43992741 0.68806105 0.65207785 0.78869289 0.67935659 0.71958655 0.27432765 0.67974165 0.38399640 0.54897311 0.67952863 0.88373467 0.14109624 0.66467028 0.57739786 0.43565419 0.79030311 0.65967435 0.55846569 0.67554271 0.46942292 position of ions in cartesian coordinates (Angst): 6.50844800 7.79404890 0.67960132 6.51296992 9.75594982 4.81592402 0.76037991 7.78740128 2.08753469 0.76039286 9.71263012 3.44295123 6.57822627 13.73077585 4.75232990 0.80244550 13.62634403 3.32236027 6.50233576 11.61976338 0.71807555 6.48003200 5.81991188 4.79194030 0.76450565 11.61677464 2.09052924 0.73097537 5.80115606 3.40001758 2.66687436 16.77676223 5.61278569 6.51188674 7.80169868 6.12293822 6.51033374 9.73454665 10.17633572 0.76275026 7.83078380 7.52510561 0.76836440 9.81890442 8.81109791 6.52520866 13.60549879 10.30275247 0.78109036 13.73864420 8.91080027 6.52043324 11.75658109 6.07604583 6.48010679 5.80152481 10.21504934 0.77052425 11.81065177 7.49129781 0.73379861 5.82975288 8.83169391 2.67660818 7.79472410 0.68056378 2.67958139 9.76028567 4.80860378 4.59294489 7.79835891 2.08689019 4.60019211 9.72054025 3.44917279 2.71959948 13.72633516 4.70901293 4.65051492 13.68251171 3.36125368 2.70341125 11.61897726 0.73929588 2.64648936 5.81400125 4.78971487 4.61433045 11.65341912 2.13755937 4.56386603 5.81196933 3.40162344 2.67422465 7.79976629 6.11956360 2.68697605 9.74023618 10.18371047 4.59211068 7.81341103 7.51631107 4.59770306 9.78970939 8.80419967 2.69628174 13.59835883 10.32353974 4.59860133 13.69728398 8.89656466 2.68967637 11.77333006 6.07832143 2.64977446 5.80142781 10.21644691 4.60550977 11.76933815 7.49269961 4.56430168 5.82002990 8.82898275 4.54226704 16.74866940 8.08823977 2.75389599 15.08289786 5.59202703 0.86276490 14.92798408 2.26651615 2.56419104 4.51078465 5.85796699 0.64595772 4.49119812 2.34031345 2.78912839 14.92038318 0.50550464 0.89691076 15.29184103 8.44849641 2.56339247 4.49702872 0.44505321 0.64865973 4.54861794 7.73793510 6.65185732 14.98869452 5.80944002 4.71469078 14.97297582 2.29308196 6.39387148 4.51870694 5.86199910 4.48082983 4.50371534 2.33984658 6.60093135 14.93756397 0.47638157 4.57793885 15.09995429 8.07374949 6.39549536 4.49709229 0.44333215 4.47891206 4.53270118 7.74241901 0.09546636 15.04404899 1.62101243 7.15384080 4.43685367 6.51498347 1.40462945 4.40145575 1.68854557 2.01914884 15.04294426 1.15207779 0.70137557 15.82925489 7.64133956 7.15396923 4.40547299 1.09524817 1.41157566 4.45277017 7.09012368 7.26455443 15.75264643 5.71624229 3.94228271 15.06737062 1.64697633 3.32339995 4.42424122 6.51080690 5.23909779 4.41239894 1.68779747 5.84425394 15.05397939 1.13974987 3.32214773 4.40856912 1.09696826 5.24022771 4.44400072 7.09168403 3.36429830 19.03107110 7.09015609 3.37120774 17.42597176 7.06673720 6.04383249 17.20552087 7.79834653 2.10220021 17.21527298 4.16146883 4.20683584 17.20987799 9.57726239 1.08123460 16.83357245 6.25741073 3.33846162 20.01537462 7.14906245 4.27957843 17.10892978 5.08725823 -------------------------------------------------------------------------------------------------------- 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 2355 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) : 0.2103288E+04 (-0.1160415E+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 = 23844.10897405 -Hartree energ DENC = -38018.33746180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20143444 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00426809 eigenvalues EBANDS = -532.77675546 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.28781220 eV energy without entropy = 2103.28354411 energy(sigma->0) = 2103.28638950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2245095E+04 (-0.2154866E+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 = 23844.10897405 -Hartree energ DENC = -38018.33746180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20143444 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01397904 eigenvalues EBANDS = -2777.88188330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.80760468 eV energy without entropy = -141.82158372 energy(sigma->0) = -141.81226436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3244657E+03 (-0.3212047E+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 = 23844.10897405 -Hartree energ DENC = -38018.33746180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20143444 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02059178 eigenvalues EBANDS = -3102.31305950 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.27335171 eV energy without entropy = -466.25275993 energy(sigma->0) = -466.26648778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1262912E+02 (-0.1257994E+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 = 23844.10897405 -Hartree energ DENC = -38018.33746180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20143444 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02328589 eigenvalues EBANDS = -3114.93948501 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.90247132 eV energy without entropy = -478.87918544 energy(sigma->0) = -478.89470936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4475611E+00 (-0.4473571E+00) number of electron 325.9999815 magnetization augmentation part 12.2226078 magnetization Broyden mixing: rms(total) = 0.42799E+01 rms(broyden)= 0.42766E+01 rms(prec ) = 0.44671E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38018.33746180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20143444 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02337054 eigenvalues EBANDS = -3115.38696145 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.35003241 eV energy without entropy = -479.32666187 energy(sigma->0) = -479.34224223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3169636E+02 (-0.1443310E+02) number of electron 325.9999834 magnetization augmentation part 9.4345705 magnetization Broyden mixing: rms(total) = 0.27056E+01 rms(broyden)= 0.27036E+01 rms(prec ) = 0.27632E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38424.90773538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.53967113 PAW double counting = 19911.33041687 -19242.39848739 entropy T*S EENTRO = 0.01515574 eigenvalues EBANDS = -2697.22354543 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.65367621 eV energy without entropy = -447.66883195 energy(sigma->0) = -447.65872813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.4392269E+00 (-0.4483005E+01) number of electron 325.9999832 magnetization augmentation part 9.1245897 magnetization Broyden mixing: rms(total) = 0.13552E+01 rms(broyden)= 0.13533E+01 rms(prec ) = 0.14236E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0000 1.2012 0.7989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38475.82406279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.52226174 PAW double counting = 26894.52876163 -26225.59599602 entropy T*S EENTRO = -0.01352505 eigenvalues EBANDS = -2650.70119092 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.09290316 eV energy without entropy = -448.07937811 energy(sigma->0) = -448.08839481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) : 0.1079799E+01 (-0.7964770E+00) number of electron 325.9999836 magnetization augmentation part 9.0109687 magnetization Broyden mixing: rms(total) = 0.99214E+00 rms(broyden)= 0.98943E+00 rms(prec ) = 0.10695E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0220 1.2833 1.2833 0.4993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38483.81793752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.15015469 PAW double counting = 30862.66246040 -30193.38703724 entropy T*S EENTRO = 0.00435842 eigenvalues EBANDS = -2644.61595083 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.01310382 eV energy without entropy = -447.01746225 energy(sigma->0) = -447.01455663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.8107623E+00 (-0.1056623E+01) number of electron 325.9999832 magnetization augmentation part 9.4310777 magnetization Broyden mixing: rms(total) = 0.55717E+00 rms(broyden)= 0.55257E+00 rms(prec ) = 0.64432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1425 2.2285 0.9629 0.9629 0.4158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38499.02951865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.41657620 PAW double counting = 32899.59951010 -32230.11337921 entropy T*S EENTRO = -0.00961647 eigenvalues EBANDS = -2630.05676170 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.20234148 eV energy without entropy = -446.19272501 energy(sigma->0) = -446.19913599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1211175E-01 (-0.8984344E-01) number of electron 325.9999837 magnetization augmentation part 9.0805251 magnetization Broyden mixing: rms(total) = 0.64201E+00 rms(broyden)= 0.63739E+00 rms(prec ) = 0.72530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0756 2.2780 1.0434 1.0434 0.6727 0.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38529.78483482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50235305 PAW double counting = 35026.22913441 -34356.98776119 entropy T*S EENTRO = 0.02164533 eigenvalues EBANDS = -2602.18583826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.21445323 eV energy without entropy = -446.23609856 energy(sigma->0) = -446.22166834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5370359E+00 (-0.2515146E+00) number of electron 325.9999834 magnetization augmentation part 9.2197440 magnetization Broyden mixing: rms(total) = 0.10733E+00 rms(broyden)= 0.10041E+00 rms(prec ) = 0.11352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 2.2983 1.3081 0.9121 0.9121 0.6394 0.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38534.75546615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76046087 PAW double counting = 35042.73105005 -34373.39551837 entropy T*S EENTRO = -0.07738068 eigenvalues EBANDS = -2596.93141134 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67741736 eV energy without entropy = -445.60003668 energy(sigma->0) = -445.65162380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3027999E-01 (-0.2112780E-01) number of electron 325.9999835 magnetization augmentation part 9.1944513 magnetization Broyden mixing: rms(total) = 0.11250E+00 rms(broyden)= 0.11240E+00 rms(prec ) = 0.12300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0352 2.2632 1.4540 0.9587 0.7869 0.7869 0.6594 0.3373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38533.18914773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84390225 PAW double counting = 34962.46793811 -34293.05913403 entropy T*S EENTRO = -0.06844189 eigenvalues EBANDS = -2598.69366230 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70769735 eV energy without entropy = -445.63925546 energy(sigma->0) = -445.68488338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.7376276E-02 (-0.1310789E-01) number of electron 325.9999834 magnetization augmentation part 9.2566094 magnetization Broyden mixing: rms(total) = 0.13117E+00 rms(broyden)= 0.13025E+00 rms(prec ) = 0.14951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1049 2.1897 2.1897 0.9652 0.9652 0.8066 0.8066 0.5824 0.3340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38533.81969831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85448093 PAW double counting = 34862.90241380 -34193.45930596 entropy T*S EENTRO = -0.07789214 eigenvalues EBANDS = -2598.10592020 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71507362 eV energy without entropy = -445.63718148 energy(sigma->0) = -445.68910958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.9764618E-02 (-0.2005181E-01) number of electron 325.9999835 magnetization augmentation part 9.1737461 magnetization Broyden mixing: rms(total) = 0.16729E+00 rms(broyden)= 0.16600E+00 rms(prec ) = 0.18994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1720 2.8177 2.5253 0.9618 0.9632 0.9632 0.7511 0.7511 0.4848 0.3299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38533.83688740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96172369 PAW double counting = 34789.40581369 -34119.95764079 entropy T*S EENTRO = -0.05362531 eigenvalues EBANDS = -2598.23507039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72483824 eV energy without entropy = -445.67121294 energy(sigma->0) = -445.70696314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.9213509E-02 (-0.1399405E-01) number of electron 325.9999834 magnetization augmentation part 9.2586670 magnetization Broyden mixing: rms(total) = 0.95580E-01 rms(broyden)= 0.93948E-01 rms(prec ) = 0.10960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1060 2.7063 2.4054 1.1152 0.9071 0.9071 0.7976 0.7106 0.7106 0.3289 0.4707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38533.72094385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96019952 PAW double counting = 34652.72337981 -33983.21056707 entropy T*S EENTRO = -0.07802895 eigenvalues EBANDS = -2598.38051245 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71562473 eV energy without entropy = -445.63759578 energy(sigma->0) = -445.68961508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.2353008E-02 (-0.1973728E-02) number of electron 325.9999835 magnetization augmentation part 9.2249057 magnetization Broyden mixing: rms(total) = 0.26545E-01 rms(broyden)= 0.25676E-01 rms(prec ) = 0.29900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1024 2.7460 2.2722 1.6099 0.9380 0.9380 0.7566 0.7566 0.8076 0.5617 0.3275 0.4126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38534.23399913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01483371 PAW double counting = 34686.32744055 -34016.83250606 entropy T*S EENTRO = -0.07313959 eigenvalues EBANDS = -2597.90674945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71327172 eV energy without entropy = -445.64013213 energy(sigma->0) = -445.68889186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2095731E-02 (-0.1712228E-03) number of electron 325.9999835 magnetization augmentation part 9.2247771 magnetization Broyden mixing: rms(total) = 0.12768E-01 rms(broyden)= 0.12764E-01 rms(prec ) = 0.15455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 2.9259 2.3130 1.7303 1.0958 0.9353 0.9353 0.7795 0.7795 0.6584 0.6584 0.3282 0.4487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38534.75042518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05077423 PAW double counting = 34698.44338560 -34028.95857226 entropy T*S EENTRO = -0.07454565 eigenvalues EBANDS = -2597.41683246 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71536746 eV energy without entropy = -445.64082180 energy(sigma->0) = -445.69051890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2263197E-02 (-0.7620977E-04) number of electron 325.9999834 magnetization augmentation part 9.2302972 magnetization Broyden mixing: rms(total) = 0.76322E-02 rms(broyden)= 0.75067E-02 rms(prec ) = 0.98771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 2.6689 2.6214 2.6214 0.9231 0.9231 1.0427 1.0427 0.7314 0.7314 0.7335 0.6251 0.3281 0.4425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38534.58258374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05245373 PAW double counting = 34688.26918599 -34018.77979813 entropy T*S EENTRO = -0.07568183 eigenvalues EBANDS = -2597.59205493 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71763065 eV energy without entropy = -445.64194882 energy(sigma->0) = -445.69240338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2232091E-02 (-0.3362390E-04) number of electron 325.9999834 magnetization augmentation part 9.2306455 magnetization Broyden mixing: rms(total) = 0.75341E-02 rms(broyden)= 0.75299E-02 rms(prec ) = 0.92132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2171 3.3404 2.5068 2.5068 1.2712 0.9759 0.9759 0.9465 0.9465 0.7310 0.7310 0.6678 0.6678 0.3281 0.4432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38534.55454205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05967922 PAW double counting = 34694.78911310 -34025.30441158 entropy T*S EENTRO = -0.07578064 eigenvalues EBANDS = -2597.62476905 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71986274 eV energy without entropy = -445.64408211 energy(sigma->0) = -445.69460253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1651432E-02 (-0.3521469E-04) number of electron 325.9999834 magnetization augmentation part 9.2329093 magnetization Broyden mixing: rms(total) = 0.14182E-01 rms(broyden)= 0.14169E-01 rms(prec ) = 0.16503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2388 3.7674 2.3080 2.3080 1.9048 1.0621 1.0621 0.9358 0.9358 0.7571 0.7571 0.3281 0.6991 0.6991 0.6141 0.4430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38534.33427774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05532504 PAW double counting = 34687.26336666 -34017.77808183 entropy T*S EENTRO = -0.07604982 eigenvalues EBANDS = -2597.84264473 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72151418 eV energy without entropy = -445.64546435 energy(sigma->0) = -445.69616423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.9462881E-03 (-0.5268366E-04) number of electron 325.9999835 magnetization augmentation part 9.2269171 magnetization Broyden mixing: rms(total) = 0.98658E-02 rms(broyden)= 0.96826E-02 rms(prec ) = 0.11112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 4.3432 2.5422 2.4777 2.4777 1.1709 1.0417 1.0417 0.9417 0.9417 0.7557 0.7557 0.3281 0.6856 0.6856 0.6437 0.4435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38534.10969119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05308370 PAW double counting = 34686.27053696 -34016.78394499 entropy T*S EENTRO = -0.07439539 eigenvalues EBANDS = -2598.06889780 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72246046 eV energy without entropy = -445.64806508 energy(sigma->0) = -445.69766200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.6549376E-03 (-0.2345390E-04) number of electron 325.9999835 magnetization augmentation part 9.2310549 magnetization Broyden mixing: rms(total) = 0.37805E-02 rms(broyden)= 0.37059E-02 rms(prec ) = 0.43411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 5.8114 2.8715 2.3157 1.7557 1.7557 1.0787 1.0787 0.9201 0.9201 0.9846 0.7440 0.7440 0.3281 0.4435 0.7299 0.6293 0.6293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38533.95371284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04761181 PAW double counting = 34689.47246142 -34019.98372353 entropy T*S EENTRO = -0.07537560 eigenvalues EBANDS = -2598.22122492 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72311540 eV energy without entropy = -445.64773980 energy(sigma->0) = -445.69799020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.2280092E-03 (-0.6983933E-05) number of electron 325.9999835 magnetization augmentation part 9.2305263 magnetization Broyden mixing: rms(total) = 0.32769E-02 rms(broyden)= 0.32753E-02 rms(prec ) = 0.37477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 6.6169 3.0241 2.4198 2.1310 1.0628 1.0628 1.2575 1.1623 0.9377 0.9377 0.7514 0.7514 0.8479 0.8479 0.3281 0.4435 0.6169 0.6169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38533.98807556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05271078 PAW double counting = 34692.13445541 -34022.64722224 entropy T*S EENTRO = -0.07534139 eigenvalues EBANDS = -2598.19071867 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72334341 eV energy without entropy = -445.64800202 energy(sigma->0) = -445.69822961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1224 total energy-change (2. order) :-0.1028881E-03 (-0.2324639E-05) number of electron 325.9999835 magnetization augmentation part 9.2291175 magnetization Broyden mixing: rms(total) = 0.10074E-02 rms(broyden)= 0.95351E-03 rms(prec ) = 0.11224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 6.7993 3.1552 2.2780 2.2780 1.4655 1.1780 1.1780 1.0893 1.0893 0.9129 0.9129 0.3281 0.7488 0.7488 0.4435 0.7634 0.7634 0.6275 0.6275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38533.93751449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05183533 PAW double counting = 34693.17361823 -34023.68673151 entropy T*S EENTRO = -0.07505124 eigenvalues EBANDS = -2598.24045087 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72344630 eV energy without entropy = -445.64839506 energy(sigma->0) = -445.69842922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.6777803E-04 (-0.1412428E-05) number of electron 325.9999835 magnetization augmentation part 9.2291837 magnetization Broyden mixing: rms(total) = 0.68525E-03 rms(broyden)= 0.68462E-03 rms(prec ) = 0.77486E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 7.1895 3.0381 2.5236 2.5236 1.9362 1.0002 1.0002 1.1352 1.1352 0.9457 0.9457 0.9280 0.9280 0.7519 0.7519 0.3281 0.4435 0.7643 0.6232 0.6232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38533.90101231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05070203 PAW double counting = 34692.12256821 -34022.63590978 entropy T*S EENTRO = -0.07508600 eigenvalues EBANDS = -2598.27562447 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72351408 eV energy without entropy = -445.64842807 energy(sigma->0) = -445.69848541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.4635676E-04 (-0.3215539E-06) number of electron 325.9999835 magnetization augmentation part 9.2289809 magnetization Broyden mixing: rms(total) = 0.11738E-02 rms(broyden)= 0.11722E-02 rms(prec ) = 0.13513E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5070 7.5835 3.2791 2.8149 2.5070 1.6568 1.6568 1.1040 1.1040 1.0721 1.0721 0.9283 0.9283 0.3281 0.7494 0.7494 0.4435 0.8228 0.8228 0.7735 0.6250 0.6250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38533.87757139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05100237 PAW double counting = 34691.64389995 -34022.15702829 entropy T*S EENTRO = -0.07503299 eigenvalues EBANDS = -2598.29967834 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72356043 eV energy without entropy = -445.64852744 energy(sigma->0) = -445.69854944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1965026E-04 (-0.3456916E-06) number of electron 325.9999835 magnetization augmentation part 9.2292385 magnetization Broyden mixing: rms(total) = 0.39482E-03 rms(broyden)= 0.39094E-03 rms(prec ) = 0.44856E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 7.6069 3.2351 2.9165 2.5006 1.6625 1.6625 1.0616 1.0616 1.0865 1.0865 0.9400 0.9400 0.3281 0.9011 0.7505 0.7505 0.7999 0.7999 0.4435 0.7639 0.6251 0.6251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38533.85166541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05015214 PAW double counting = 34691.45624425 -34021.96884477 entropy T*S EENTRO = -0.07509179 eigenvalues EBANDS = -2598.32522275 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72358008 eV energy without entropy = -445.64848829 energy(sigma->0) = -445.69854949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8169987E-05 (-0.8868267E-07) number of electron 325.9999835 magnetization augmentation part 9.2292385 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23844.10897405 -Hartree energ DENC = -38533.83793597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04975291 PAW double counting = 34691.13601821 -34021.64856918 entropy T*S EENTRO = -0.07510700 eigenvalues EBANDS = -2598.33859548 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72358825 eV energy without entropy = -445.64848125 energy(sigma->0) = -445.69855259 -------------------------------------------------------------------------------------------------------- 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 -89.8863 2 -89.8998 3 -89.8799 4 -89.8699 5 -90.0351 6 -90.0339 7 -89.7511 8 -90.2317 9 -89.7569 10 -90.2234 11 -89.9794 12 -89.8550 13 -89.8897 14 -89.8791 15 -89.9725 16 -90.1067 17 -90.1198 18 -89.8743 19 -90.2175 20 -89.9340 21 -90.2331 22 -89.8845 23 -89.9196 24 -89.8861 25 -89.8687 26 -89.9791 27 -90.0490 28 -89.7435 29 -90.2370 30 -89.7661 31 -90.2255 32 -89.8620 33 -89.8943 34 -89.8640 35 -89.9372 36 -90.0853 37 -90.2114 38 -89.8928 39 -90.2181 40 -89.9179 41 -90.2282 42 -90.1758 43 -76.0957 44 -76.7735 45 -77.0093 46 -77.0068 47 -76.7421 48 -76.3543 49 -77.0092 50 -77.0163 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 30008.36228-35761.97064 29597.65151 96.17242 56.55538 62.07002 Hartree 34403.43901-29388.89533 33519.28893 32.21456 58.19636 51.41393 E(xc) -1328.27883 -1329.77123 -1327.58109 0.31246 -0.12414 -0.09713 Local -68669.89526 60883.39485-67338.31271 -126.22248 -120.58501 -118.70717 n-local 891.21063 906.36931 908.22076 -0.94250 0.50856 3.23132 augment -22.59406 -20.33029 -24.10701 -0.37157 0.09030 0.79423 Kinetic 4566.74213 4546.95042 4503.55002 -2.32804 4.95673 0.17519 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.4574447 -19.6962469 -16.7329439 -1.1651513 -0.4018378 -1.1196000 in kB -4.9190050 -15.0037578 -12.7464404 -0.8875624 -0.3061028 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3.32236 -0.035866 0.004110 -0.058440 6.50234 11.61976 0.71808 0.033984 -0.009788 -0.006016 6.48003 5.81991 4.79194 -0.000868 0.004019 0.005941 0.76451 11.61677 2.09053 0.009286 0.031764 0.051062 0.73098 5.80116 3.40002 0.001407 0.002112 -0.003384 2.66687 16.77676 5.61279 0.552907 -0.398649 -0.113960 6.51189 7.80170 6.12294 0.001856 -0.001139 -0.005161 6.51033 9.73455 10.17634 0.008776 -0.001446 -0.007799 0.76275 7.83078 7.52511 0.008050 0.014710 0.002961 0.76836 9.81890 8.81110 0.010391 0.021095 -0.031551 6.52521 13.60550 10.30275 -0.033214 0.021350 0.022854 0.78109 13.73864 8.91080 0.022021 0.193902 -0.038045 6.52043 11.75658 6.07605 0.005080 0.001614 0.027204 6.48011 5.80152 10.21505 0.000633 0.003998 0.002814 0.77052 11.81065 7.49130 0.005707 0.010410 -0.016433 0.73380 5.82975 8.83169 0.003336 0.007732 -0.003861 2.67661 7.79472 0.68056 -0.001488 -0.002055 -0.008086 2.67958 9.76029 4.80860 -0.007938 0.052606 0.057665 4.59294 7.79836 2.08689 -0.003078 -0.005079 0.008831 4.60019 9.72054 3.44917 -0.015037 0.005334 -0.000558 2.71960 13.72634 4.70901 0.009242 0.115552 0.068186 4.65051 13.68251 3.36125 0.100144 0.002496 -0.086522 2.70341 11.61898 0.73930 -0.005840 -0.020929 -0.007072 2.64649 5.81400 4.78971 0.002649 0.021104 0.011614 4.61433 11.65342 2.13756 0.023485 -0.003167 -0.016655 4.56387 5.81197 3.40162 0.000466 -0.003486 -0.001322 2.67422 7.79977 6.11956 0.001503 0.034513 -0.026675 2.68698 9.74024 10.18371 -0.007292 -0.018595 -0.003097 4.59211 7.81341 7.51631 -0.003824 -0.002537 0.002505 4.59770 9.78971 8.80420 -0.008337 0.000743 -0.005126 2.69628 13.59836 10.32354 0.036752 -0.010167 0.026085 4.59860 13.69728 8.89656 0.000812 -0.130176 0.060768 2.68968 11.77333 6.07832 -0.010062 -0.048306 0.002661 2.64977 5.80143 10.21645 0.001364 0.004402 0.002930 4.60551 11.76934 7.49270 -0.017145 0.036426 0.000413 4.56430 5.82003 8.82898 0.001036 0.001215 -0.004366 4.54227 16.74867 8.08824 -0.124809 0.209070 -0.019988 2.75390 15.08290 5.59203 -0.125130 0.011405 0.150198 0.86276 14.92798 2.26652 -0.001203 -0.003387 -0.006366 2.56419 4.51078 5.85797 0.006972 0.009989 0.005690 0.64596 4.49120 2.34031 0.004531 -0.003991 -0.005972 2.78913 14.92038 0.50550 -0.008563 -0.015350 0.010725 0.89691 15.29184 8.44850 -0.005489 -0.058261 -0.095065 2.56339 4.49703 0.44505 0.004570 -0.003752 0.006128 0.64866 4.54862 7.73794 0.006082 -0.001696 -0.006754 6.65186 14.98869 5.80944 0.036768 -0.107393 0.017492 4.71469 14.97298 2.29308 0.010650 -0.042418 -0.030432 6.39387 4.51871 5.86200 0.005970 -0.003971 0.005189 4.48083 4.50372 2.33985 0.003040 -0.006316 -0.008643 6.60093 14.93756 0.47638 -0.022323 0.003161 0.036522 4.57794 15.09995 8.07375 -0.046838 0.035576 -0.042459 6.39550 4.49709 0.44333 0.003495 -0.006087 0.006196 4.47891 4.53270 7.74242 0.007571 -0.003961 -0.006243 0.09547 15.04405 1.62101 -0.008869 -0.013662 0.001024 7.15384 4.43685 6.51498 -0.003873 -0.001817 -0.005437 1.40463 4.40146 1.68855 -0.002430 -0.001011 0.002604 2.01915 15.04294 1.15208 0.000861 0.021057 0.008855 0.70138 15.82925 7.64134 0.157882 -0.111239 0.066589 7.15397 4.40547 1.09525 -0.001518 -0.001829 -0.003676 1.41158 4.45277 7.09012 -0.003868 0.001034 0.003403 7.26455 15.75265 5.71624 -0.036129 0.091543 -0.090495 3.94228 15.06737 1.64698 0.008407 0.024691 0.023904 3.32340 4.42424 6.51081 -0.002450 0.004326 -0.006335 5.23910 4.41240 1.68780 -0.001503 -0.001463 0.001571 5.84425 15.05398 1.13975 -0.005651 0.013451 -0.003031 3.32215 4.40857 1.09697 -0.001937 -0.001870 -0.002750 5.24023 4.44400 7.09168 -0.002496 -0.003349 0.003578 3.36430 19.03107 7.09016 -0.075135 0.298004 0.144908 3.37121 17.42597 7.06674 -0.036524 0.051101 0.014345 6.04383 17.20552 7.79835 -0.082621 0.050329 -0.066042 2.10220 17.21527 4.16147 -0.139782 0.229670 -0.038795 4.20684 17.20988 9.57726 0.034044 -0.083298 0.191932 1.08123 16.83357 6.25741 -0.199488 -0.129647 0.059986 3.33846 20.01537 7.14906 0.022685 -0.113425 -0.050380 4.27958 17.10893 5.08726 -0.147541 -0.288128 -0.226647 ----------------------------------------------------------------------------------- total drift: 0.039865 -0.030476 0.106482 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7235882536 eV energy without entropy= -445.6484812508 energy(sigma->0) = -445.69855259 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.714 3 0.724 0.926 0.057 1.707 4 0.723 0.934 0.062 1.720 5 0.705 0.918 0.168 1.792 6 0.712 0.919 0.153 1.784 7 0.727 0.941 0.060 1.727 8 0.707 0.915 0.148 1.769 9 0.727 0.937 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.593 0.892 0.465 1.950 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.718 14 0.725 0.922 0.057 1.704 15 0.724 0.917 0.060 1.700 16 0.716 0.913 0.153 1.782 17 0.707 0.908 0.179 1.794 18 0.727 0.919 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.911 0.054 1.691 21 0.706 0.914 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.060 1.708 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.704 0.925 0.184 1.813 27 0.714 0.914 0.152 1.780 28 0.727 0.941 0.059 1.727 29 0.706 0.914 0.148 1.769 30 0.727 0.934 0.059 1.720 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.716 0.914 0.154 1.784 37 0.706 0.911 0.176 1.793 38 0.727 0.914 0.055 1.696 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.629 0.955 0.486 2.069 43 1.238 2.962 0.005 4.205 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 2.936 0.009 4.193 48 1.239 2.954 0.008 4.202 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.944 0.010 4.198 52 1.247 2.935 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.237 2.972 0.005 4.215 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 0.138 0.006 0.000 0.145 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 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 0.130 0.007 0.000 0.137 74 1.017 2.055 0.006 3.079 75 1.474 3.749 0.006 5.229 76 1.473 3.753 0.005 5.231 77 1.474 3.750 0.006 5.230 78 1.470 3.748 0.004 5.222 79 1.471 3.740 0.006 5.218 80 1.481 3.704 0.004 5.189 -------------------------------------------------- tot 61.80 110.35 5.04 177.19 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): 774.643 User time (sec): 772.955 System time (sec): 1.688 Elapsed time (sec): 774.738 Maximum memory used (kb): 1591484. Average memory used (kb): N/A Minor page faults: 169082 Major page faults: 0 Voluntary context switches: 8375