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 09:10:06 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 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.858 0.542 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.103 0.537 0.306- 44 1.69 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 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 0.344 0.656 0.522- 76 1.59 43 1.63 78 1.64 74 1.71 80 2.17 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 2.38 17 0.102 0.541 0.822- 48 1.55 16 2.37 36 2.38 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 23 2.35 2 2.35 24 2.36 26 0.351 0.539 0.434- 43 1.66 6 2.36 27 2.36 38 2.37 27 0.606 0.541 0.312- 52 1.68 26 2.36 5 2.36 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 2.38 37 0.600 0.540 0.821- 56 1.66 36 2.37 40 2.38 16 2.38 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- 38 2.38 35 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 0.600 0.661 0.743- 75 1.58 77 1.59 56 1.63 74 1.72 43 0.335 0.591 0.527- 11 1.63 26 1.66 44 0.113 0.590 0.210- 59 1.01 6 1.69 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 0.114 0.598 0.772- 63 1.04 17 1.55 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 0.862 0.593 0.532- 66 0.98 5 1.65 52 0.617 0.590 0.209- 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 0.742- 42 1.63 37 1.66 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 0.071 0.628 0.713- 48 1.04 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 0.446 0.745 0.646- 79 1.15 74 0.460 0.687 0.635- 11 1.71 42 1.72 75 0.796 0.678 0.721- 42 1.58 76 0.318 0.682 0.389- 11 1.59 77 0.548 0.681 0.876- 42 1.59 78 0.143 0.666 0.569- 11 1.64 79 0.433 0.790 0.663- 73 1.15 80 0.558 0.711 0.496- 11 2.17 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) 0.848920290 0.307561430 0.062736830 0.849488420 0.385264580 0.444372160 0.098807780 0.307359890 0.192609810 0.099127200 0.383379860 0.317778650 0.858094750 0.542038610 0.437486950 0.103053690 0.537461020 0.306094710 0.847602650 0.458781340 0.066213770 0.845282990 0.229665810 0.442115280 0.099191960 0.458472820 0.192271620 0.095129620 0.228928600 0.313897930 0.343532620 0.655678950 0.521733450 0.849334390 0.307995350 0.564822730 0.849323100 0.384191130 0.938919850 0.099072940 0.308899690 0.694221960 0.100113500 0.387334910 0.812800110 0.851843740 0.537257460 0.949846510 0.101777440 0.541424000 0.822147030 0.850936100 0.464256150 0.561141260 0.845273890 0.228906140 0.942566780 0.100454550 0.465691620 0.691200070 0.095398570 0.229977490 0.815007840 0.348906850 0.307571530 0.062856390 0.349695140 0.384693290 0.443710450 0.598989380 0.307698760 0.192544280 0.599939080 0.383802390 0.317789250 0.351426850 0.539064950 0.434063680 0.605969600 0.540947120 0.311851560 0.352439700 0.458569570 0.067892910 0.345065370 0.229365510 0.442013820 0.601232770 0.460531590 0.197839440 0.595206370 0.229229350 0.313970850 0.348593680 0.307625630 0.564694760 0.350488000 0.384276340 0.939400440 0.598882180 0.308299940 0.693373130 0.599843770 0.386325820 0.812150460 0.351812340 0.536907070 0.951972850 0.599583270 0.540470230 0.821195370 0.350648530 0.463117710 0.561685400 0.345352090 0.228921550 0.942711860 0.600839500 0.464559570 0.691091030 0.595257300 0.229662470 0.814854110 0.599732870 0.660608600 0.742675180 0.335356440 0.591213340 0.526824460 0.112666200 0.589667950 0.209950200 0.334257570 0.177935280 0.540729060 0.084042040 0.177215230 0.215989440 0.362575700 0.589354120 0.046607360 0.114153010 0.598477530 0.771757000 0.334238160 0.177385570 0.041068560 0.084441840 0.179298300 0.714252300 0.862436160 0.592965460 0.532352650 0.616620360 0.590400520 0.208599500 0.834090460 0.178349140 0.541134910 0.584414290 0.177568980 0.215890250 0.861996090 0.589931840 0.044022570 0.593628310 0.596454980 0.742310790 0.834322640 0.177379930 0.040952350 0.584199560 0.178826580 0.714552330 0.012609030 0.593945620 0.149995030 0.933290890 0.175071680 0.601331260 0.183016160 0.173681520 0.155836520 0.262588720 0.593824310 0.106739480 0.070678200 0.628147300 0.712922480 0.933245900 0.173843440 0.101178110 0.183868420 0.175611840 0.654351820 0.949049150 0.621348680 0.530250580 0.514299230 0.594721370 0.150512790 0.433279060 0.174613560 0.601019820 0.683365900 0.174001350 0.155710880 0.762926080 0.593861830 0.105293570 0.433262650 0.173887280 0.101205990 0.683513970 0.175377580 0.654471940 0.446153370 0.744843630 0.645675450 0.460377460 0.686798550 0.634626180 0.796036750 0.677693720 0.721427870 0.317990110 0.681567220 0.389490780 0.547623830 0.680535670 0.876419000 0.143154120 0.665644410 0.568890720 0.432649580 0.789632300 0.663292890 0.557960440 0.710580840 0.496291890 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) 0.84892029 0.30756143 0.06273683 0.84948842 0.38526458 0.44437216 0.09880778 0.30735989 0.19260981 0.09912720 0.38337986 0.31777865 0.85809475 0.54203861 0.43748695 0.10305369 0.53746102 0.30609471 0.84760265 0.45878134 0.06621377 0.84528299 0.22966581 0.44211528 0.09919196 0.45847282 0.19227162 0.09512962 0.22892860 0.31389793 0.34353262 0.65567895 0.52173345 0.84933439 0.30799535 0.56482273 0.84932310 0.38419113 0.93891985 0.09907294 0.30889969 0.69422196 0.10011350 0.38733491 0.81280011 0.85184374 0.53725746 0.94984651 0.10177744 0.54142400 0.82214703 0.85093610 0.46425615 0.56114126 0.84527389 0.22890614 0.94256678 0.10045455 0.46569162 0.69120007 0.09539857 0.22997749 0.81500784 0.34890685 0.30757153 0.06285639 0.34969514 0.38469329 0.44371045 0.59898938 0.30769876 0.19254428 0.59993908 0.38380239 0.31778925 0.35142685 0.53906495 0.43406368 0.60596960 0.54094712 0.31185156 0.35243970 0.45856957 0.06789291 0.34506537 0.22936551 0.44201382 0.60123277 0.46053159 0.19783944 0.59520637 0.22922935 0.31397085 0.34859368 0.30762563 0.56469476 0.35048800 0.38427634 0.93940044 0.59888218 0.30829994 0.69337313 0.59984377 0.38632582 0.81215046 0.35181234 0.53690707 0.95197285 0.59958327 0.54047023 0.82119537 0.35064853 0.46311771 0.56168540 0.34535209 0.22892155 0.94271186 0.60083950 0.46455957 0.69109103 0.59525730 0.22966247 0.81485411 0.59973287 0.66060860 0.74267518 0.33535644 0.59121334 0.52682446 0.11266620 0.58966795 0.20995020 0.33425757 0.17793528 0.54072906 0.08404204 0.17721523 0.21598944 0.36257570 0.58935412 0.04660736 0.11415301 0.59847753 0.77175700 0.33423816 0.17738557 0.04106856 0.08444184 0.17929830 0.71425230 0.86243616 0.59296546 0.53235265 0.61662036 0.59040052 0.20859950 0.83409046 0.17834914 0.54113491 0.58441429 0.17756898 0.21589025 0.86199609 0.58993184 0.04402257 0.59362831 0.59645498 0.74231079 0.83432264 0.17737993 0.04095235 0.58419956 0.17882658 0.71455233 0.01260903 0.59394562 0.14999503 0.93329089 0.17507168 0.60133126 0.18301616 0.17368152 0.15583652 0.26258872 0.59382431 0.10673948 0.07067820 0.62814730 0.71292248 0.93324590 0.17384344 0.10117811 0.18386842 0.17561184 0.65435182 0.94904915 0.62134868 0.53025058 0.51429923 0.59472137 0.15051279 0.43327906 0.17461356 0.60101982 0.68336590 0.17400135 0.15571088 0.76292608 0.59386183 0.10529357 0.43326265 0.17388728 0.10120599 0.68351397 0.17537758 0.65447194 0.44615337 0.74484363 0.64567545 0.46037746 0.68679855 0.63462618 0.79603675 0.67769372 0.72142787 0.31799011 0.68156722 0.38949078 0.54762383 0.68053567 0.87641900 0.14315412 0.66564441 0.56889072 0.43264958 0.78963230 0.66329289 0.55796044 0.71058084 0.49629189 position of ions in cartesian coordinates (Angst): 6.50536107 7.78936229 0.67989534 6.50971471 9.75728781 4.81577663 0.75717390 7.78425805 2.08736259 0.75962165 9.70955501 3.44384985 6.57566588 13.72777824 4.74115982 0.78971073 13.61184528 3.31722796 6.49526387 11.61918797 0.71757584 6.47748808 5.81656224 4.79131824 0.76011791 11.61137433 2.08369754 0.72898779 5.79789151 3.40179348 2.63252482 16.60585622 5.65416105 6.50853436 7.80035183 6.12113078 6.50844785 9.73010140 10.17531853 0.75920585 7.82325533 7.52346388 0.76717976 9.80972140 8.80852612 6.52776376 13.60668988 10.29373359 0.77993070 13.71221251 8.90982112 6.52080843 11.75784411 6.08123373 6.47741835 5.79732268 10.21484126 0.76979326 11.79419911 7.49071487 0.73104878 5.82445591 8.83245186 2.67370808 7.78961808 0.68119104 2.67974883 9.74281920 4.80860551 4.59011552 7.79284034 2.08665242 4.59739316 9.72025609 3.44396473 2.69301909 13.65246674 4.70406096 4.64360564 13.70013495 3.37961644 2.70078067 11.61382464 0.73577312 2.64427044 5.80895678 4.79021869 4.60730684 11.66351515 2.14403745 4.56112593 5.80550836 3.40258373 2.67130823 7.79098823 6.11974393 2.68582459 9.73225944 10.18052681 4.58929403 7.80806594 7.51426489 4.59666279 9.78416498 8.80148569 2.69597314 13.59781584 10.31677729 4.59466656 13.68805714 8.89950774 2.68705475 11.72901175 6.08713072 2.64646760 5.79771296 10.21641353 4.60429317 11.76552858 7.48953318 4.56151622 5.81647765 8.83078585 4.59581296 16.73070553 8.04856402 2.56986994 14.97318729 5.70933365 0.86337236 14.93404844 2.27528490 2.56144918 4.50642449 5.86002141 0.64402256 4.48818836 2.34073372 2.77845385 14.92610031 0.50509608 0.87476593 15.15716162 8.36373127 2.56130044 4.49250242 0.44507066 0.64708626 4.54094461 7.74053788 6.60893454 15.01756183 5.76924408 4.72522348 14.95260165 2.26064702 6.39171860 4.51690599 5.86441971 4.47842515 4.49714750 2.33965877 6.60556224 14.94073177 0.47708404 4.54903310 15.10593811 8.04461503 6.39349782 4.49235958 0.44381126 4.47677965 4.52899773 7.74378938 0.09662426 15.04238556 1.62553514 7.15190142 4.43390038 6.51678321 1.40247114 4.39869291 1.68884088 2.01224362 15.03931324 1.15676350 0.54161411 15.90858415 7.72612628 7.15155666 4.40279373 1.09649348 1.40900209 4.44758058 7.09138080 7.27265854 15.73640094 5.74646340 3.94112643 15.06203236 1.63114624 3.32026076 4.42229794 6.51340805 5.23670123 4.40679299 1.68747929 5.84637884 15.04026348 1.14109379 3.32013501 4.40390403 1.09679563 5.23783590 4.44164767 7.09268258 3.41891789 18.86405874 6.99735273 3.52791851 17.39399744 6.87760892 6.10010922 17.16340669 7.81830140 2.43679001 17.26150773 4.22101285 4.19649617 17.23538249 9.49798057 1.09700434 16.85824346 6.16521664 3.31543700 19.99838556 7.18827751 4.27570665 17.99631247 5.37844425 -------------------------------------------------------------------------------------------------------- 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 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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 2357 Maximum index for augmentation-charges 4212 (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) : 0.2104103E+04 (-0.1160089E+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 = 23392.61336437 -Hartree energ DENC = -37571.06867853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20601363 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00786855 eigenvalues EBANDS = -527.74298261 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2104.10293830 eV energy without entropy = 2104.09506975 energy(sigma->0) = 2104.10031545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2241763E+04 (-0.2151598E+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 = 23392.61336437 -Hartree energ DENC = -37571.06867853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20601363 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00585078 eigenvalues EBANDS = -2769.50364565 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.65974251 eV energy without entropy = -137.66559329 energy(sigma->0) = -137.66169277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3245988E+03 (-0.3194663E+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 = 23392.61336437 -Hartree energ DENC = -37571.06867853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20601363 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02421303 eigenvalues EBANDS = -3094.07234339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.25850407 eV energy without entropy = -462.23429103 energy(sigma->0) = -462.25043306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1300637E+02 (-0.1295609E+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 = 23392.61336437 -Hartree energ DENC = -37571.06867853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20601363 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02417818 eigenvalues EBANDS = -3107.07874962 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.26487545 eV energy without entropy = -475.24069727 energy(sigma->0) = -475.25681606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4998398E+00 (-0.4995669E+00) number of electron 325.9999754 magnetization augmentation part 12.2534221 magnetization Broyden mixing: rms(total) = 0.43199E+01 rms(broyden)= 0.43167E+01 rms(prec ) = 0.45134E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -37571.06867853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20601363 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02418595 eigenvalues EBANDS = -3107.57858164 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.76471524 eV energy without entropy = -475.74052929 energy(sigma->0) = -475.75665325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.2824030E+02 (-0.1492380E+02) number of electron 325.9999805 magnetization augmentation part 9.2408951 magnetization Broyden mixing: rms(total) = 0.28085E+01 rms(broyden)= 0.28058E+01 rms(prec ) = 0.28757E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8659 0.8659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -37974.76023507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.83013411 PAW double counting = 19975.05161871 -19306.34243056 entropy T*S EENTRO = -0.03304674 eigenvalues EBANDS = -2695.76569303 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.52441402 eV energy without entropy = -447.49136727 energy(sigma->0) = -447.51339843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.2999752E+01 (-0.3260511E+01) number of electron 325.9999803 magnetization augmentation part 8.9168123 magnetization Broyden mixing: rms(total) = 0.13259E+01 rms(broyden)= 0.13253E+01 rms(prec ) = 0.13591E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0335 1.0335 1.0335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38007.86570849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.83519362 PAW double counting = 26690.11813500 -26020.89741993 entropy T*S EENTRO = -0.02440936 eigenvalues EBANDS = -2663.18569098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.52466157 eV energy without entropy = -444.50025221 energy(sigma->0) = -444.51652512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2296 total energy-change (2. order) : 0.4274216E+00 (-0.9399889E+00) number of electron 325.9999794 magnetization augmentation part 9.2742958 magnetization Broyden mixing: rms(total) = 0.73828E+00 rms(broyden)= 0.73709E+00 rms(prec ) = 0.79631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1419 1.7591 0.8333 0.8333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38021.84771822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.08157331 PAW double counting = 30762.55633895 -30093.12014976 entropy T*S EENTRO = -0.04381308 eigenvalues EBANDS = -2651.21870974 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09723996 eV energy without entropy = -444.05342688 energy(sigma->0) = -444.08263560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.6725796E+00 (-0.1591529E+01) number of electron 325.9999808 magnetization augmentation part 9.0731166 magnetization Broyden mixing: rms(total) = 0.61829E+00 rms(broyden)= 0.61564E+00 rms(prec ) = 0.66766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0472 1.9566 0.9290 0.6517 0.6517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38051.10343523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.48042438 PAW double counting = 33591.13331983 -32921.87976834 entropy T*S EENTRO = 0.00358540 eigenvalues EBANDS = -2625.89918415 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.76981953 eV energy without entropy = -444.77340494 energy(sigma->0) = -444.77101467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.8683080E+00 (-0.9761705E-01) number of electron 325.9999807 magnetization augmentation part 9.0741203 magnetization Broyden mixing: rms(total) = 0.41030E+00 rms(broyden)= 0.41015E+00 rms(prec ) = 0.45734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1764 2.3121 1.0843 1.0843 0.7006 0.7006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38060.33163029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.30632708 PAW double counting = 34452.00971262 -33782.66132650 entropy T*S EENTRO = 0.02093623 eigenvalues EBANDS = -2616.74076922 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.90151152 eV energy without entropy = -443.92244775 energy(sigma->0) = -443.90849026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.5656921E+00 (-0.8597263E+00) number of electron 325.9999782 magnetization augmentation part 9.5274548 magnetization Broyden mixing: rms(total) = 0.93749E+00 rms(broyden)= 0.93074E+00 rms(prec ) = 0.10588E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0145 2.3757 1.0314 1.0314 0.5827 0.5329 0.5329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38072.02508068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09446321 PAW double counting = 34909.02865604 -34239.52272215 entropy T*S EENTRO = -0.00051295 eigenvalues EBANDS = -2606.53724565 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.46720361 eV energy without entropy = -444.46669066 energy(sigma->0) = -444.46703263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.8024939E+00 (-0.5224208E-01) number of electron 325.9999802 magnetization augmentation part 9.1870461 magnetization Broyden mixing: rms(total) = 0.11043E+00 rms(broyden)= 0.85549E-01 rms(prec ) = 0.91962E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9676 2.4369 1.0569 1.0569 0.7782 0.5622 0.5622 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38074.85408256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57814471 PAW double counting = 35150.42015068 -34481.03638146 entropy T*S EENTRO = -0.02580983 eigenvalues EBANDS = -2603.24196986 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66470975 eV energy without entropy = -443.63889992 energy(sigma->0) = -443.65610647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.8297130E-01 (-0.1663610E-01) number of electron 325.9999802 magnetization augmentation part 9.1621388 magnetization Broyden mixing: rms(total) = 0.62202E-01 rms(broyden)= 0.61083E-01 rms(prec ) = 0.66415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0457 2.1207 2.1207 0.9601 0.9601 0.6938 0.5575 0.5575 0.3951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38076.11989243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70393850 PAW double counting = 35211.84814808 -34542.44419918 entropy T*S EENTRO = -0.02888661 eigenvalues EBANDS = -2602.20202799 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.74768105 eV energy without entropy = -443.71879444 energy(sigma->0) = -443.73805218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.6094773E-02 (-0.1911740E-02) number of electron 325.9999802 magnetization augmentation part 9.1663134 magnetization Broyden mixing: rms(total) = 0.43640E-01 rms(broyden)= 0.43533E-01 rms(prec ) = 0.50177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1218 2.4779 2.4779 0.9855 0.9855 1.0279 0.5708 0.5708 0.6073 0.3923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38074.25107971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67523890 PAW double counting = 35053.50034228 -34383.99517299 entropy T*S EENTRO = -0.03046785 eigenvalues EBANDS = -2604.14787503 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75377582 eV energy without entropy = -443.72330797 energy(sigma->0) = -443.74361987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5982458E-02 (-0.2347655E-02) number of electron 325.9999800 magnetization augmentation part 9.2019722 magnetization Broyden mixing: rms(total) = 0.71312E-01 rms(broyden)= 0.70692E-01 rms(prec ) = 0.81569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0823 2.5089 2.5089 1.0037 1.0037 0.9688 0.6805 0.6805 0.5466 0.5466 0.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38074.56177568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74124698 PAW double counting = 34996.94677713 -34327.41486748 entropy T*S EENTRO = -0.04275738 eigenvalues EBANDS = -2603.92362043 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75975828 eV energy without entropy = -443.71700090 energy(sigma->0) = -443.74550582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.3170324E-02 (-0.6458437E-03) number of electron 325.9999801 magnetization augmentation part 9.1875241 magnetization Broyden mixing: rms(total) = 0.20491E-01 rms(broyden)= 0.20238E-01 rms(prec ) = 0.24312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 2.7934 2.5673 0.9092 0.9092 0.9947 0.9903 0.9903 0.5561 0.5561 0.5750 0.3812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38074.40745911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77023250 PAW double counting = 35005.39206491 -34335.86908045 entropy T*S EENTRO = -0.03470755 eigenvalues EBANDS = -2604.10287683 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75658796 eV energy without entropy = -443.72188040 energy(sigma->0) = -443.74501877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3217105E-02 (-0.1642592E-03) number of electron 325.9999800 magnetization augmentation part 9.1926226 magnetization Broyden mixing: rms(total) = 0.33848E-01 rms(broyden)= 0.33836E-01 rms(prec ) = 0.39194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1200 2.8229 2.4718 1.1937 1.1937 1.0199 1.0199 0.8420 0.8420 0.5541 0.5541 0.3793 0.5464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38074.19534892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78671401 PAW double counting = 34984.29134429 -34314.76166943 entropy T*S EENTRO = -0.03728237 eigenvalues EBANDS = -2604.33880121 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75980506 eV energy without entropy = -443.72252269 energy(sigma->0) = -443.74737760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.6066229E-03 (-0.2418663E-03) number of electron 325.9999801 magnetization augmentation part 9.1798450 magnetization Broyden mixing: rms(total) = 0.64816E-02 rms(broyden)= 0.57416E-02 rms(prec ) = 0.81702E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1103 2.8278 2.4289 1.3252 1.3252 1.0798 1.0798 0.8232 0.8232 0.5551 0.5551 0.7062 0.3792 0.5252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38073.99815565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81819784 PAW double counting = 35003.64463629 -34334.12818654 entropy T*S EENTRO = -0.03288024 eigenvalues EBANDS = -2604.55926195 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76041168 eV energy without entropy = -443.72753144 energy(sigma->0) = -443.74945160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1928196E-02 (-0.5397397E-04) number of electron 325.9999801 magnetization augmentation part 9.1763274 magnetization Broyden mixing: rms(total) = 0.95052E-02 rms(broyden)= 0.94378E-02 rms(prec ) = 0.11240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2087 2.6807 2.5087 2.5087 1.7021 1.0259 1.0259 0.9757 0.9757 0.5541 0.5541 0.7509 0.7509 0.3794 0.5290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38073.68123741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82741981 PAW double counting = 35009.27902139 -34339.76830157 entropy T*S EENTRO = -0.03227518 eigenvalues EBANDS = -2604.88220550 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76233988 eV energy without entropy = -443.73006470 energy(sigma->0) = -443.75158149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2774438E-02 (-0.7032451E-04) number of electron 325.9999801 magnetization augmentation part 9.1757398 magnetization Broyden mixing: rms(total) = 0.10913E-01 rms(broyden)= 0.10903E-01 rms(prec ) = 0.12364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2203 3.4817 2.5048 1.9579 1.6464 1.1028 1.1028 0.9585 0.9585 0.8996 0.8362 0.8362 0.5542 0.5542 0.3793 0.5318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38072.86951684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82728702 PAW double counting = 35006.02125179 -34336.51175780 entropy T*S EENTRO = -0.03227224 eigenvalues EBANDS = -2605.69534482 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76511432 eV energy without entropy = -443.73284208 energy(sigma->0) = -443.75435691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7638730E-03 (-0.6161775E-04) number of electron 325.9999801 magnetization augmentation part 9.1805548 magnetization Broyden mixing: rms(total) = 0.45429E-02 rms(broyden)= 0.43948E-02 rms(prec ) = 0.52762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2056 2.9854 2.6349 2.6349 1.2809 1.2809 1.1188 1.1188 0.9328 0.9328 0.8833 0.5544 0.5544 0.7341 0.7341 0.3793 0.5294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38072.54173613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82391067 PAW double counting = 34999.19848982 -34329.68778764 entropy T*S EENTRO = -0.03379441 eigenvalues EBANDS = -2606.02019907 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76587819 eV energy without entropy = -443.73208378 energy(sigma->0) = -443.75461339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2319095E-03 (-0.1286229E-04) number of electron 325.9999801 magnetization augmentation part 9.1791200 magnetization Broyden mixing: rms(total) = 0.27597E-02 rms(broyden)= 0.27411E-02 rms(prec ) = 0.31935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2982 4.5615 2.4329 2.4329 1.4422 1.4422 1.1871 1.1871 0.9921 0.9921 0.9780 0.5542 0.5542 0.8366 0.7842 0.7842 0.3793 0.5292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38072.41167137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82490323 PAW double counting = 35002.88560705 -34333.37559807 entropy T*S EENTRO = -0.03296857 eigenvalues EBANDS = -2606.15162094 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76611010 eV energy without entropy = -443.73314153 energy(sigma->0) = -443.75512058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.6556504E-03 (-0.1082529E-04) number of electron 325.9999801 magnetization augmentation part 9.1795791 magnetization Broyden mixing: rms(total) = 0.12911E-02 rms(broyden)= 0.12898E-02 rms(prec ) = 0.14868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 5.2440 2.7420 2.3252 1.6885 1.6885 1.1792 1.1792 1.1748 0.5542 0.5542 0.9359 0.9359 0.8131 0.8131 0.8221 0.8221 0.3793 0.5293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38071.98866134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82086131 PAW double counting = 34999.72966657 -34330.21763914 entropy T*S EENTRO = -0.03306147 eigenvalues EBANDS = -2606.57317024 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76676575 eV energy without entropy = -443.73370428 energy(sigma->0) = -443.75574526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2752517E-03 (-0.5154780E-05) number of electron 325.9999801 magnetization augmentation part 9.1804312 magnetization Broyden mixing: rms(total) = 0.13145E-02 rms(broyden)= 0.13093E-02 rms(prec ) = 0.14684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4236 6.6178 2.5327 2.3752 2.3752 1.3360 1.3360 1.0017 1.0017 1.0893 1.0893 0.9615 0.9615 0.5542 0.5542 0.7926 0.7926 0.7676 0.3793 0.5291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38071.67900246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81470572 PAW double counting = 34999.47315697 -34329.95971502 entropy T*S EENTRO = -0.03316807 eigenvalues EBANDS = -2606.87825673 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76704100 eV energy without entropy = -443.73387294 energy(sigma->0) = -443.75598498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.1006734E-03 (-0.2695065E-05) number of electron 325.9999801 magnetization augmentation part 9.1794050 magnetization Broyden mixing: rms(total) = 0.20036E-02 rms(broyden)= 0.19891E-02 rms(prec ) = 0.22865E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 6.8993 2.5894 2.5894 1.8619 1.4661 1.0971 1.0971 1.2576 1.2576 1.2538 0.9424 0.9424 0.5542 0.5542 0.3793 0.7546 0.7546 0.7497 0.7497 0.5293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38071.55876955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81582354 PAW double counting = 35000.74428909 -34331.23099330 entropy T*S EENTRO = -0.03289522 eigenvalues EBANDS = -2606.99983480 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76714168 eV energy without entropy = -443.73424646 energy(sigma->0) = -443.75617660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2301463E-04 (-0.9607167E-06) number of electron 325.9999801 magnetization augmentation part 9.1794485 magnetization Broyden mixing: rms(total) = 0.13027E-02 rms(broyden)= 0.13024E-02 rms(prec ) = 0.14926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4030 7.0487 2.7457 2.2103 2.2103 1.5233 1.5233 1.1283 1.1283 1.0267 1.0267 0.8798 0.8798 0.5542 0.5542 0.8386 0.8386 0.8488 0.8488 0.3793 0.7394 0.5292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38071.52160756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81576218 PAW double counting = 35001.28414854 -34331.77112677 entropy T*S EENTRO = -0.03299756 eigenvalues EBANDS = -2607.03658209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76716469 eV energy without entropy = -443.73416713 energy(sigma->0) = -443.75616550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1110117E-04 (-0.3465310E-06) number of electron 325.9999801 magnetization augmentation part 9.1796899 magnetization Broyden mixing: rms(total) = 0.60643E-03 rms(broyden)= 0.60224E-03 rms(prec ) = 0.69829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4556 7.3745 2.9258 2.4649 1.8120 1.8120 1.7490 1.7490 1.0280 1.0280 1.0751 1.0751 0.5542 0.5542 0.9293 0.9293 0.8712 0.7899 0.7899 0.8011 0.8011 0.3793 0.5292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38071.49448658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81530971 PAW double counting = 35000.71789389 -34331.20481211 entropy T*S EENTRO = -0.03310251 eigenvalues EBANDS = -2607.06321676 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76717579 eV energy without entropy = -443.73407328 energy(sigma->0) = -443.75614162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3157067E-04 (-0.4471633E-06) number of electron 325.9999801 magnetization augmentation part 9.1798326 magnetization Broyden mixing: rms(total) = 0.32376E-03 rms(broyden)= 0.32020E-03 rms(prec ) = 0.35776E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 7.4381 3.1498 2.4726 1.7060 1.7060 1.8372 1.8372 1.0478 1.0478 1.0924 1.0924 1.0075 1.0075 0.5542 0.5542 0.3793 0.8675 0.8675 0.7922 0.7922 0.5292 0.7897 0.7430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38071.42303630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81474314 PAW double counting = 35000.91156378 -34331.39858532 entropy T*S EENTRO = -0.03314650 eigenvalues EBANDS = -2607.13398474 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76720736 eV energy without entropy = -443.73406086 energy(sigma->0) = -443.75615853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8566971E-05 (-0.1741988E-06) number of electron 325.9999801 magnetization augmentation part 9.1798326 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.61336437 -Hartree energ DENC = -38071.40235631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81468006 PAW double counting = 35001.14433934 -34331.63142173 entropy T*S EENTRO = -0.03315895 eigenvalues EBANDS = -2607.15453691 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76721593 eV energy without entropy = -443.73405698 energy(sigma->0) = -443.75616295 -------------------------------------------------------------------------------------------------------- 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 -89.6801 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----------------------------------------------------------------------------------------------- -.105E+03 0.462E+02 0.355E+02 -.142E-12 0.318E-11 0.000E+00 0.105E+03 -.462E+02 -.354E+02 -.556E-04 -.596E-02 -.167E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50536 7.78936 0.67990 0.001685 0.001253 0.029099 6.50971 9.75729 4.81578 -0.001889 0.001353 0.004918 0.75717 7.78426 2.08736 0.002124 -0.002497 -0.026384 0.75962 9.70956 3.44385 -0.009577 0.009654 -0.006643 6.57567 13.72778 4.74116 0.038591 -0.145272 -0.163328 0.78971 13.61185 3.31723 -0.030430 0.009337 0.034633 6.49526 11.61919 0.71758 -0.020032 0.047869 0.016187 6.47749 5.81656 4.79132 -0.000086 0.001018 -0.022503 0.76012 11.61137 2.08370 0.011997 -0.004816 -0.023071 0.72899 5.79789 3.40179 0.000080 -0.004045 0.022254 2.63252 16.60586 5.65416 -1.389813 0.895033 -0.061470 6.50853 7.80035 6.12113 0.002561 -0.000487 0.025981 6.50845 9.73010 10.17532 -0.004277 0.011466 0.005600 0.75921 7.82326 7.52346 0.001975 -0.001630 -0.021475 0.76718 9.80972 8.80853 0.001949 -0.007284 -0.010060 6.52776 13.60669 10.29373 -0.056205 -0.078939 -0.130355 0.77993 13.71221 8.90982 -0.230060 -2.348104 1.204737 6.52081 11.75784 6.08123 0.004303 -0.038131 0.025856 6.47742 5.79732 10.21484 0.005801 -0.003352 -0.018967 0.76979 11.79420 7.49071 -0.021129 -0.059973 -0.030828 0.73105 5.82446 8.83245 0.003864 0.001173 0.011674 2.67371 7.78962 0.68119 0.005823 0.001536 0.028064 2.67975 9.74282 4.80861 0.001866 0.012199 -0.019480 4.59012 7.79284 2.08665 0.001468 0.010323 -0.026647 4.59739 9.72026 3.44396 0.003464 0.016465 0.008258 2.69302 13.65247 4.70406 0.005943 -0.131710 -0.229787 4.64361 13.70013 3.37962 0.073383 -0.202335 -0.065802 2.70078 11.61382 0.73577 0.022508 0.048202 0.017041 2.64427 5.80896 4.79022 0.004500 -0.001870 -0.031703 4.60731 11.66352 2.14404 -0.017221 -0.064683 -0.008727 4.56113 5.80551 3.40258 0.003942 -0.001801 0.027117 2.67131 7.79099 6.11974 0.001602 0.011253 0.036703 2.68582 9.73226 10.18053 -0.002227 0.010405 0.009849 4.58929 7.80807 7.51426 0.005945 -0.003470 -0.027055 4.59666 9.78416 8.80149 -0.007408 0.004974 0.017895 2.69597 13.59782 10.31678 -0.046026 -0.069775 -0.133978 4.59467 13.68806 8.89951 -0.000400 -0.064984 0.267879 2.68705 11.72901 6.08713 0.010268 -0.020249 0.079575 2.64647 5.79771 10.21641 0.002716 -0.004063 -0.016719 4.60429 11.76553 7.48953 0.005225 0.030572 -0.033845 4.56152 5.81648 8.83079 0.003111 -0.004904 0.018790 4.59581 16.73071 8.04856 0.382930 -0.309782 0.306700 2.56987 14.97319 5.70933 0.915327 0.279948 -0.360136 0.86337 14.93405 2.27528 0.008816 0.003356 0.067483 2.56145 4.50642 5.86002 0.001842 0.006990 0.002230 0.64402 4.48819 2.34073 -0.001638 -0.001524 -0.004264 2.77845 14.92610 0.50510 0.061573 0.012302 -0.009325 0.87477 15.15716 8.36373 -0.336971 4.625902 -2.571835 2.56130 4.49250 0.44507 -0.001971 -0.005183 0.004042 0.64709 4.54094 7.74054 -0.002396 -0.002633 -0.006745 6.60893 15.01756 5.76924 -0.132548 0.136024 0.166907 4.72522 14.95260 2.26065 -0.073086 0.112060 0.208298 6.39172 4.51691 5.86442 -0.000093 0.000530 0.000753 4.47843 4.49715 2.33966 -0.000754 0.002136 -0.002905 6.60556 14.94073 0.47708 0.054375 0.010855 -0.028091 4.54903 15.10594 8.04462 -0.125170 -0.117689 -0.059424 6.39350 4.49236 0.44381 -0.002194 -0.001898 0.003793 4.47678 4.52900 7.74379 -0.000811 -0.003934 -0.005928 0.09662 15.04239 1.62554 -0.013927 -0.026203 -0.009989 7.15190 4.43390 6.51678 0.002705 0.001473 -0.000687 1.40247 4.39869 1.68884 0.002892 0.000969 -0.000254 2.01224 15.03931 1.15676 -0.013765 -0.019311 -0.023235 0.54161 15.90858 7.72613 0.730905 -2.005445 1.487422 7.15156 4.40279 1.09649 0.001827 -0.000491 -0.003062 1.40900 4.44758 7.09138 0.000770 -0.000342 0.001619 7.27266 15.73640 5.74646 0.009268 0.003675 -0.219541 3.94113 15.06203 1.63115 -0.038638 -0.036566 -0.037013 3.32026 4.42230 6.51341 0.005072 0.000659 -0.001548 5.23670 4.40679 1.68748 0.001617 0.001472 0.000829 5.84638 15.04026 1.14109 -0.005478 -0.006378 -0.025459 3.32014 4.40390 1.09680 0.000016 0.001745 -0.000808 5.23784 4.44165 7.09268 0.003273 -0.002311 -0.000231 3.41892 18.86406 6.99735 -0.639844 3.334362 0.806971 3.52792 17.39400 6.87761 0.057139 0.065036 0.364695 6.10011 17.16341 7.81830 0.366061 0.232474 -0.177007 2.43679 17.26151 4.22101 -0.196631 -0.762104 -0.697312 4.19650 17.23538 9.49798 -0.184196 0.133047 0.087294 1.09700 16.85824 6.16522 -0.767947 0.130424 0.491279 3.31544 19.99839 7.18828 0.341892 -3.339292 -0.509388 4.27571 17.99631 5.37844 1.199844 -0.314062 -0.029410 ----------------------------------------------------------------------------------- total drift: 0.062344 0.028556 0.082722 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.7672159290 eV energy without entropy= -443.7340569833 energy(sigma->0) = -443.75616295 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.167 1.795 6 0.708 0.930 0.151 1.789 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 0.934 0.475 2.033 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 0.921 0.150 1.783 17 0.706 0.953 0.226 1.885 18 0.726 0.921 0.056 1.702 19 0.706 0.918 0.149 1.773 20 0.726 0.919 0.055 1.700 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 0.920 0.160 1.787 27 0.709 0.920 0.151 1.780 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 0.921 0.151 1.784 37 0.705 0.906 0.161 1.772 38 0.724 0.925 0.057 1.706 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.056 1.698 41 0.706 0.916 0.149 1.770 42 0.630 0.969 0.501 2.100 43 1.243 2.958 0.006 4.207 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.192 48 1.230 2.985 0.007 4.222 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.242 2.951 0.009 4.202 52 1.246 2.939 0.009 4.194 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 4.191 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 0.124 0.004 0.000 0.129 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 0.104 0.004 0.000 0.108 74 1.018 2.053 0.010 3.081 75 1.473 3.757 0.006 5.236 76 1.477 3.751 0.006 5.234 77 1.475 3.749 0.006 5.230 78 1.470 3.764 0.005 5.239 79 1.475 3.684 0.003 5.162 80 1.501 3.606 0.003 5.110 -------------------------------------------------- tot 61.78 110.41 5.07 177.26 total amount of memory used by VASP MPI-rank0 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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): 824.854 User time (sec): 823.130 System time (sec): 1.724 Elapsed time (sec): 824.933 Maximum memory used (kb): 1579184. Average memory used (kb): N/A Minor page faults: 178560 Major page faults: 0 Voluntary context switches: 8981