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 15:23:12 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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.345 0.657 0.521- 76 1.59 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36 17 0.098 0.541 0.822- 48 1.65 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.356 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69 43 0.364 0.593 0.518- 11 1.63 26 1.65 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.333 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.114 0.596 0.742- 63 1.00 17 1.65 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.591 0.594 0.743- 42 1.63 37 1.65 57 0.833 0.177 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.015 0.622 0.740- 48 1.00 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.725 0.640- 74 1.05 74 0.470 0.684 0.633- 73 1.05 11 1.69 42 1.69 75 0.808 0.672 0.721- 42 1.62 76 0.392 0.680 0.388- 11 1.59 77 0.562 0.681 0.875- 42 1.60 78 0.140 0.671 0.537- 11 1.62 79 0.423 0.793 0.667- 80 1.61 80 0.578 0.795 0.566- 79 1.61 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) 0.847823270 0.306661860 0.063423230 0.848039720 0.385028140 0.444735340 0.097689310 0.306685920 0.193202560 0.097968300 0.382913760 0.318094260 0.853437680 0.540667470 0.434810510 0.103441990 0.537170490 0.308923700 0.849267420 0.457981990 0.064953960 0.844257410 0.228855330 0.441945560 0.099151760 0.458167510 0.193096030 0.094276940 0.228207170 0.314255490 0.345403010 0.657372700 0.521046640 0.847730590 0.307306330 0.564244190 0.849067650 0.383019400 0.938964540 0.097818820 0.307375840 0.693093190 0.098928150 0.385275100 0.812086800 0.849277670 0.536804320 0.948710430 0.098349600 0.540735150 0.822395150 0.849736090 0.463890150 0.562964060 0.844197430 0.228107240 0.942710420 0.098627100 0.464100630 0.693363010 0.094209610 0.228869170 0.815016320 0.347619830 0.306612620 0.063434290 0.348379440 0.384862090 0.444404700 0.597736450 0.306552530 0.192991630 0.598455500 0.382753960 0.317781940 0.355668330 0.539178070 0.433287350 0.605112090 0.536927250 0.307389360 0.348744500 0.457865390 0.065540600 0.344407440 0.228762540 0.441898620 0.599579120 0.457916460 0.192460900 0.594344460 0.228094150 0.314041440 0.347884690 0.307198150 0.564256990 0.348451560 0.383017970 0.939228100 0.597833400 0.307392680 0.693276990 0.598747740 0.385222160 0.812615510 0.347196280 0.536546300 0.949884100 0.596557820 0.538965660 0.824486860 0.349100110 0.463455760 0.563774180 0.344053640 0.228059930 0.942798590 0.599618480 0.463675270 0.692797840 0.594108420 0.228860560 0.815150350 0.604364340 0.658175070 0.740932150 0.364334050 0.593439500 0.517889490 0.111462330 0.589525730 0.212960830 0.333395550 0.177636640 0.541587580 0.083205260 0.176556280 0.216022700 0.360986560 0.588569170 0.046059330 0.113683160 0.596010690 0.742234880 0.333161880 0.176436640 0.041097540 0.083398250 0.177865560 0.714973690 0.842651340 0.595756930 0.517345980 0.613605120 0.588787230 0.210505800 0.833354130 0.177786450 0.541787670 0.583383430 0.176408520 0.215906510 0.862049490 0.589138660 0.044399700 0.591383860 0.594039140 0.742679340 0.833408180 0.176508130 0.041076480 0.583329190 0.177887690 0.715031580 0.011674500 0.593069540 0.152582950 0.932649020 0.174517480 0.601974840 0.182232340 0.173091870 0.155853380 0.261247300 0.593138220 0.106051990 0.015059330 0.621742290 0.740062840 0.932326790 0.173154590 0.101396510 0.182748150 0.174531350 0.654874320 0.939949950 0.620858360 0.518392990 0.512429760 0.592829260 0.151351930 0.432612540 0.174360940 0.601815830 0.682320640 0.172996390 0.155637690 0.761946530 0.593186150 0.104722000 0.432209270 0.173008970 0.101274570 0.682692220 0.174607090 0.654911480 0.458215860 0.724957670 0.640090890 0.469646750 0.683896650 0.633410830 0.808097240 0.672220100 0.721493570 0.391510410 0.679966250 0.387720210 0.561952240 0.681114960 0.874892220 0.140223960 0.670718190 0.537499220 0.423217630 0.793394560 0.666531270 0.577625270 0.795430220 0.565682840 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) 0.84782327 0.30666186 0.06342323 0.84803972 0.38502814 0.44473534 0.09768931 0.30668592 0.19320256 0.09796830 0.38291376 0.31809426 0.85343768 0.54066747 0.43481051 0.10344199 0.53717049 0.30892370 0.84926742 0.45798199 0.06495396 0.84425741 0.22885533 0.44194556 0.09915176 0.45816751 0.19309603 0.09427694 0.22820717 0.31425549 0.34540301 0.65737270 0.52104664 0.84773059 0.30730633 0.56424419 0.84906765 0.38301940 0.93896454 0.09781882 0.30737584 0.69309319 0.09892815 0.38527510 0.81208680 0.84927767 0.53680432 0.94871043 0.09834960 0.54073515 0.82239515 0.84973609 0.46389015 0.56296406 0.84419743 0.22810724 0.94271042 0.09862710 0.46410063 0.69336301 0.09420961 0.22886917 0.81501632 0.34761983 0.30661262 0.06343429 0.34837944 0.38486209 0.44440470 0.59773645 0.30655253 0.19299163 0.59845550 0.38275396 0.31778194 0.35566833 0.53917807 0.43328735 0.60511209 0.53692725 0.30738936 0.34874450 0.45786539 0.06554060 0.34440744 0.22876254 0.44189862 0.59957912 0.45791646 0.19246090 0.59434446 0.22809415 0.31404144 0.34788469 0.30719815 0.56425699 0.34845156 0.38301797 0.93922810 0.59783340 0.30739268 0.69327699 0.59874774 0.38522216 0.81261551 0.34719628 0.53654630 0.94988410 0.59655782 0.53896566 0.82448686 0.34910011 0.46345576 0.56377418 0.34405364 0.22805993 0.94279859 0.59961848 0.46367527 0.69279784 0.59410842 0.22886056 0.81515035 0.60436434 0.65817507 0.74093215 0.36433405 0.59343950 0.51788949 0.11146233 0.58952573 0.21296083 0.33339555 0.17763664 0.54158758 0.08320526 0.17655628 0.21602270 0.36098656 0.58856917 0.04605933 0.11368316 0.59601069 0.74223488 0.33316188 0.17643664 0.04109754 0.08339825 0.17786556 0.71497369 0.84265134 0.59575693 0.51734598 0.61360512 0.58878723 0.21050580 0.83335413 0.17778645 0.54178767 0.58338343 0.17640852 0.21590651 0.86204949 0.58913866 0.04439970 0.59138386 0.59403914 0.74267934 0.83340818 0.17650813 0.04107648 0.58332919 0.17788769 0.71503158 0.01167450 0.59306954 0.15258295 0.93264902 0.17451748 0.60197484 0.18223234 0.17309187 0.15585338 0.26124730 0.59313822 0.10605199 0.01505933 0.62174229 0.74006284 0.93232679 0.17315459 0.10139651 0.18274815 0.17453135 0.65487432 0.93994995 0.62085836 0.51839299 0.51242976 0.59282926 0.15135193 0.43261254 0.17436094 0.60181583 0.68232064 0.17299639 0.15563769 0.76194653 0.59318615 0.10472200 0.43220927 0.17300897 0.10127457 0.68269222 0.17460709 0.65491148 0.45821586 0.72495767 0.64009089 0.46964675 0.68389665 0.63341083 0.80809724 0.67222010 0.72149357 0.39151041 0.67996625 0.38772021 0.56195224 0.68111496 0.87489222 0.14022396 0.67071819 0.53749922 0.42321763 0.79339456 0.66653127 0.57762527 0.79543022 0.56568284 position of ions in cartesian coordinates (Angst): 6.49695450 7.76657960 0.68733403 6.49861318 9.75129968 4.81971251 0.74860295 7.76718895 2.09378638 0.75074088 9.69775047 3.44727020 6.53997829 13.69305248 4.71215455 0.79268631 13.60448726 3.34788646 6.50802117 11.59894348 0.70392295 6.46962896 5.79603586 4.78947894 0.75980985 11.60364199 2.09263188 0.72245362 5.77962043 3.40566845 2.64685781 16.64875247 5.64671791 6.49624428 7.78290157 6.11486099 6.50649031 9.70042593 10.17580285 0.74959540 7.78466200 7.51123110 0.75809631 9.75755424 8.80079579 6.50809971 13.59521357 10.28142159 0.75366282 13.69476656 8.91251006 6.51161263 11.74857472 6.10098789 6.46916933 5.77708958 10.21639793 0.75578933 11.75390538 7.51415521 0.72193766 5.79638637 8.83254376 2.66384552 7.76533254 0.68745389 2.66966649 9.74709426 4.81612928 4.58051419 7.76381069 2.09150047 4.58602434 9.69370334 3.44388551 2.72552198 13.65533164 4.69564767 4.63703446 13.59832692 3.33125842 2.67246398 11.59599044 0.71028052 2.63922865 5.79368584 4.78897024 4.59463475 11.59728385 2.08574881 4.55452103 5.77675806 3.40334874 2.66587517 7.78016179 6.11499971 2.67021915 9.70038971 10.17865912 4.58125713 7.78508849 7.51322299 4.58826381 9.75621347 8.80652556 2.66059981 13.58867890 10.29414096 4.57148223 13.64995210 8.93517847 2.67518905 11.73757327 6.10976737 2.63651745 5.77589140 10.21735345 4.59493637 11.74313262 7.50803032 4.55271223 5.79616831 8.83399628 4.63130437 16.66907346 8.02967435 2.79192826 15.02956746 5.61250305 0.85414698 14.93044654 2.30791188 2.55484344 4.49886107 5.86932542 0.63761023 4.47149966 2.34109417 2.76627611 14.90622051 0.49915693 0.87116542 15.09468594 8.04379238 2.55305280 4.46846963 0.44538473 0.63908913 4.50465875 7.74835577 6.45732148 15.08825916 5.60661290 4.70211740 14.91174314 2.28130609 6.38607603 4.50265519 5.87149384 4.47052556 4.46775746 2.33983498 6.60597145 14.92064353 0.48117109 4.53183366 15.04475407 8.04860910 6.38649022 4.47028020 0.44515649 4.47010992 4.50521921 7.74898314 0.08946286 15.02019778 1.65358110 7.14698271 4.41986460 6.52375785 1.39646464 4.38375932 1.68902360 2.00196418 15.02193719 1.14931299 0.11540115 15.74636958 8.02025341 7.14451342 4.38534778 1.09886034 1.40041735 4.42021588 7.09704327 7.20293046 15.72398300 5.61795961 3.92680049 15.01411240 1.64024022 3.31515316 4.41590004 6.52203462 5.22869130 4.38134117 1.68668611 5.83887245 15.02315107 1.13489954 3.31206286 4.38165978 1.09753885 5.23153875 4.42213408 7.09744599 3.51135396 18.36042294 6.93683140 3.59895001 17.32050334 6.86443785 6.19252996 17.02478070 7.81901341 3.00018342 17.22096124 4.20182472 4.30629621 17.25005370 9.48143446 1.07455023 16.98674302 5.82501880 3.24315902 20.09366931 7.22337267 4.42640021 20.14522484 6.13045201 -------------------------------------------------------------------------------------------------------- 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 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2358 Maximum index for augmentation-charges 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 : 1704 total energy-change (2. order) : 0.2088266E+04 (-0.1160568E+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 = 21726.12309260 -Hartree energ DENC = -35910.66733550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68212771 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00379713 eigenvalues EBANDS = -536.96322811 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.26580671 eV energy without entropy = 2088.26200958 energy(sigma->0) = 2088.26454100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229379E+04 (-0.2141911E+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 = 21726.12309260 -Hartree energ DENC = -35910.66733550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68212771 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00662615 eigenvalues EBANDS = -2766.34542154 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.11355769 eV energy without entropy = -141.12018385 energy(sigma->0) = -141.11576641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3206257E+03 (-0.3171594E+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 = 21726.12309260 -Hartree energ DENC = -35910.66733550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68212771 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00742377 eigenvalues EBANDS = -3086.95711973 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.73930580 eV energy without entropy = -461.73188203 energy(sigma->0) = -461.73683121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1337157E+02 (-0.1317592E+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 = 21726.12309260 -Hartree energ DENC = -35910.66733550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68212771 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02223474 eigenvalues EBANDS = -3100.31388018 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.11087723 eV energy without entropy = -475.08864249 energy(sigma->0) = -475.10346565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4929667E+00 (-0.4912210E+00) number of electron 325.9999993 magnetization augmentation part 12.3604330 magnetization Broyden mixing: rms(total) = 0.43466E+01 rms(broyden)= 0.43435E+01 rms(prec ) = 0.45540E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -35910.66733550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68212771 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01260475 eigenvalues EBANDS = -3100.81647689 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.60384394 eV energy without entropy = -475.59123919 energy(sigma->0) = -475.59964236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1722755E+02 (-0.2390380E+02) number of electron 325.9999945 magnetization augmentation part 7.8704628 magnetization Broyden mixing: rms(total) = 0.41163E+01 rms(broyden)= 0.41143E+01 rms(prec ) = 0.45148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5391 0.5391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36294.92129300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.08484062 PAW double counting = 19959.05376152 -19290.71643996 entropy T*S EENTRO = 0.02934034 eigenvalues EBANDS = -2719.91146716 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.37629082 eV energy without entropy = -458.40563116 energy(sigma->0) = -458.38607093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1756 total energy-change (2. order) : 0.8316383E+01 (-0.4291410E+01) number of electron 326.0000008 magnetization augmentation part 9.4166134 magnetization Broyden mixing: rms(total) = 0.20030E+01 rms(broyden)= 0.20005E+01 rms(prec ) = 0.21012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7710 1.1545 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36336.55274176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44272554 PAW double counting = 23584.00386035 -22913.59281226 entropy T*S EENTRO = -0.02991881 eigenvalues EBANDS = -2670.33598805 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.05990819 eV energy without entropy = -450.02998937 energy(sigma->0) = -450.04993525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.4540503E+01 (-0.8290821E+00) number of electron 326.0000005 magnetization augmentation part 9.5244056 magnetization Broyden mixing: rms(total) = 0.11548E+01 rms(broyden)= 0.11547E+01 rms(prec ) = 0.12586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 0.4262 0.9330 2.0030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36381.17505306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.00551057 PAW double counting = 29027.15869372 -28357.53029840 entropy T*S EENTRO = -0.00742347 eigenvalues EBANDS = -2624.97580146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51940530 eV energy without entropy = -445.51198182 energy(sigma->0) = -445.51693080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1062428E+01 (-0.2618322E+01) number of electron 325.9999954 magnetization augmentation part 8.8848378 magnetization Broyden mixing: rms(total) = 0.99772E+00 rms(broyden)= 0.98971E+00 rms(prec ) = 0.10369E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9195 2.0107 0.9635 0.3955 0.3083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36417.00159499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.47363435 PAW double counting = 34742.64730354 -34074.09777505 entropy T*S EENTRO = 0.02733137 eigenvalues EBANDS = -2595.63569915 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.58183313 eV energy without entropy = -446.60916450 energy(sigma->0) = -446.59094359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5156928E+00 (-0.1605092E+00) number of electron 325.9999955 magnetization augmentation part 8.8552728 magnetization Broyden mixing: rms(total) = 0.90283E+00 rms(broyden)= 0.90257E+00 rms(prec ) = 0.94974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 1.7629 0.9693 0.4352 0.8407 0.8407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36417.34647427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62802578 PAW double counting = 34895.29164354 -34226.54064142 entropy T*S EENTRO = 0.02932473 eigenvalues EBANDS = -2595.13298549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.06614033 eV energy without entropy = -446.09546506 energy(sigma->0) = -446.07591524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.1179393E+01 (-0.1824917E+00) number of electron 325.9999960 magnetization augmentation part 8.9624308 magnetization Broyden mixing: rms(total) = 0.57191E+00 rms(broyden)= 0.57165E+00 rms(prec ) = 0.60957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1161 1.7447 1.7447 1.3265 0.8733 0.4425 0.5647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36411.27289617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.77117660 PAW double counting = 33973.53675060 -33304.08457770 entropy T*S EENTRO = 0.00326492 eigenvalues EBANDS = -2599.84543195 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.88674690 eV energy without entropy = -444.89001182 energy(sigma->0) = -444.88783521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.6319425E-01 (-0.7122510E+00) number of electron 326.0000021 magnetization augmentation part 9.7466965 magnetization Broyden mixing: rms(total) = 0.13917E+01 rms(broyden)= 0.13808E+01 rms(prec ) = 0.15214E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9959 2.3510 1.0776 1.0776 0.8459 0.8459 0.4207 0.3525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36421.75034904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.84517670 PAW double counting = 33890.97786517 -33221.08789889 entropy T*S EENTRO = 0.01590327 eigenvalues EBANDS = -2589.95560516 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.94994115 eV energy without entropy = -444.96584442 energy(sigma->0) = -444.95524224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4575157E+00 (-0.6522865E+00) number of electron 325.9999961 magnetization augmentation part 9.0075634 magnetization Broyden mixing: rms(total) = 0.37943E+00 rms(broyden)= 0.35177E+00 rms(prec ) = 0.39091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9252 2.3763 1.1253 1.1253 0.7496 0.7496 0.4439 0.5803 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36421.71203028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96669559 PAW double counting = 34705.45031875 -34035.85044403 entropy T*S EENTRO = 0.00376285 eigenvalues EBANDS = -2590.35569511 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.49242542 eV energy without entropy = -444.49618828 energy(sigma->0) = -444.49367971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3620346E-01 (-0.1529558E-01) number of electron 325.9999961 magnetization augmentation part 8.9860169 magnetization Broyden mixing: rms(total) = 0.34447E+00 rms(broyden)= 0.34326E+00 rms(prec ) = 0.38384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 2.3314 1.1799 1.1799 0.8110 0.8110 0.7161 0.7161 0.4162 0.3343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36424.55970110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90429588 PAW double counting = 34722.61268233 -34053.00783098 entropy T*S EENTRO = 0.02005952 eigenvalues EBANDS = -2587.50310135 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.52862889 eV energy without entropy = -444.54868841 energy(sigma->0) = -444.53531539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1395325E+00 (-0.2267162E-02) number of electron 325.9999967 magnetization augmentation part 9.0636795 magnetization Broyden mixing: rms(total) = 0.17602E+00 rms(broyden)= 0.17572E+00 rms(prec ) = 0.19803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0491 2.3972 1.6757 1.6757 0.9178 0.9178 0.8009 0.8009 0.5614 0.4244 0.3197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36428.69047769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91563739 PAW double counting = 34710.69308091 -34041.03997469 entropy T*S EENTRO = -0.02200372 eigenvalues EBANDS = -2583.25032545 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38909643 eV energy without entropy = -444.36709271 energy(sigma->0) = -444.38176186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.8823023E-02 (-0.1460088E-02) number of electron 325.9999972 magnetization augmentation part 9.1297715 magnetization Broyden mixing: rms(total) = 0.55583E-01 rms(broyden)= 0.53010E-01 rms(prec ) = 0.58704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0902 2.5118 1.8438 1.8438 0.9989 0.9989 0.7911 0.7911 0.7343 0.7343 0.4243 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36434.23066187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02719169 PAW double counting = 34795.75940758 -34126.11733458 entropy T*S EENTRO = -0.02742506 eigenvalues EBANDS = -2577.79641798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38027341 eV energy without entropy = -444.35284835 energy(sigma->0) = -444.37113172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1521824E-01 (-0.2387553E-02) number of electron 325.9999973 magnetization augmentation part 9.1447510 magnetization Broyden mixing: rms(total) = 0.25168E-01 rms(broyden)= 0.23828E-01 rms(prec ) = 0.24939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 2.5108 2.2118 1.5831 1.5831 0.8715 0.8715 0.8735 0.8735 0.7083 0.7083 0.4244 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36439.09186615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15636452 PAW double counting = 34872.86232030 -34203.23890076 entropy T*S EENTRO = -0.02105005 eigenvalues EBANDS = -2573.06732631 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39549165 eV energy without entropy = -444.37444160 energy(sigma->0) = -444.38847496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.7828626E-02 (-0.3350822E-03) number of electron 325.9999974 magnetization augmentation part 9.1555631 magnetization Broyden mixing: rms(total) = 0.38580E-01 rms(broyden)= 0.38260E-01 rms(prec ) = 0.42063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0991 2.4952 2.2425 1.5649 1.5649 1.0014 1.0014 0.8617 0.8617 0.6743 0.6743 0.6020 0.4244 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36441.40580564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18997327 PAW double counting = 34890.84103791 -34221.22031212 entropy T*S EENTRO = -0.01888226 eigenvalues EBANDS = -2570.79429824 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40332027 eV energy without entropy = -444.38443801 energy(sigma->0) = -444.39702619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2601946E-03 (-0.1482959E-03) number of electron 325.9999973 magnetization augmentation part 9.1437789 magnetization Broyden mixing: rms(total) = 0.89482E-02 rms(broyden)= 0.87078E-02 rms(prec ) = 0.96555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1072 2.6547 1.8758 1.8758 1.2319 1.2319 0.9007 0.9007 0.9793 0.9793 0.7496 0.7496 0.4244 0.6277 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36442.27550930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21874864 PAW double counting = 34906.09813820 -34236.49073454 entropy T*S EENTRO = -0.02062084 eigenvalues EBANDS = -2569.93804905 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40306008 eV energy without entropy = -444.38243924 energy(sigma->0) = -444.39618647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.8543318E-03 (-0.3777846E-04) number of electron 325.9999973 magnetization augmentation part 9.1403285 magnetization Broyden mixing: rms(total) = 0.55806E-02 rms(broyden)= 0.55376E-02 rms(prec ) = 0.62620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1844 2.7010 2.1007 2.1007 1.7059 1.7059 1.1919 0.8595 0.8595 0.8927 0.8927 0.3196 0.4245 0.7082 0.7082 0.5952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36443.16023394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24543910 PAW double counting = 34918.65386096 -34249.05457040 entropy T*S EENTRO = -0.02099682 eigenvalues EBANDS = -2569.07238012 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40391441 eV energy without entropy = -444.38291759 energy(sigma->0) = -444.39691547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1739590E-02 (-0.4396852E-04) number of electron 325.9999974 magnetization augmentation part 9.1495073 magnetization Broyden mixing: rms(total) = 0.21492E-01 rms(broyden)= 0.21397E-01 rms(prec ) = 0.23980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1852 2.2794 2.2794 2.3315 1.9119 1.3789 1.3789 1.1060 0.9808 0.9808 0.8094 0.8094 0.6817 0.6817 0.6095 0.4244 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36444.54047578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25073099 PAW double counting = 34906.76461555 -34237.16320482 entropy T*S EENTRO = -0.01936571 eigenvalues EBANDS = -2567.70292103 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40565400 eV energy without entropy = -444.38628829 energy(sigma->0) = -444.39919876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.4120980E-03 (-0.2112021E-04) number of electron 325.9999973 magnetization augmentation part 9.1413226 magnetization Broyden mixing: rms(total) = 0.31314E-02 rms(broyden)= 0.26060E-02 rms(prec ) = 0.31415E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1950 2.8906 2.3331 2.0430 2.0430 1.3253 1.3253 1.1993 1.0157 1.0157 0.8296 0.8296 0.3196 0.4244 0.6817 0.6817 0.7359 0.6221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36444.52091113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25208986 PAW double counting = 34903.36164420 -34233.76297402 entropy T*S EENTRO = -0.02099672 eigenvalues EBANDS = -2567.71906090 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40524190 eV energy without entropy = -444.38424519 energy(sigma->0) = -444.39824300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.8112716E-03 (-0.2773783E-04) number of electron 325.9999973 magnetization augmentation part 9.1410574 magnetization Broyden mixing: rms(total) = 0.25222E-02 rms(broyden)= 0.24907E-02 rms(prec ) = 0.28069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1629 2.8533 2.4460 1.9621 1.9621 1.3863 1.3863 1.1530 0.9607 0.9607 0.3196 0.4244 0.7742 0.7742 0.7533 0.7533 0.7281 0.7281 0.6063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36445.16603541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26095160 PAW double counting = 34906.94940802 -34237.35257265 entropy T*S EENTRO = -0.02099701 eigenvalues EBANDS = -2567.08177452 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40605317 eV energy without entropy = -444.38505616 energy(sigma->0) = -444.39905417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.2007091E-03 (-0.2901532E-05) number of electron 325.9999973 magnetization augmentation part 9.1396887 magnetization Broyden mixing: rms(total) = 0.30996E-02 rms(broyden)= 0.30806E-02 rms(prec ) = 0.35099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2197 3.4069 2.5052 1.7521 1.7521 1.6007 1.6007 1.2008 1.2008 0.8387 0.8387 0.9842 0.9842 0.3196 0.4244 0.8905 0.8905 0.6843 0.6843 0.6151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36445.38078628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26368259 PAW double counting = 34909.08715748 -34239.49070179 entropy T*S EENTRO = -0.02120216 eigenvalues EBANDS = -2566.86937054 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40625388 eV energy without entropy = -444.38505173 energy(sigma->0) = -444.39918650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.4532454E-03 (-0.1061056E-04) number of electron 325.9999973 magnetization augmentation part 9.1413780 magnetization Broyden mixing: rms(total) = 0.26161E-02 rms(broyden)= 0.25828E-02 rms(prec ) = 0.29129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 4.2867 2.6298 2.1355 2.1355 1.3944 1.3944 1.4838 1.0809 1.0809 1.0614 0.8387 0.8387 0.9144 0.9144 0.3196 0.4244 0.6810 0.6810 0.6168 0.7084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36445.98628609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26605754 PAW double counting = 34909.54553645 -34239.94753112 entropy T*S EENTRO = -0.02079498 eigenvalues EBANDS = -2566.26865573 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40670713 eV energy without entropy = -444.38591214 energy(sigma->0) = -444.39977547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1865631E-03 (-0.3006044E-05) number of electron 325.9999973 magnetization augmentation part 9.1407769 magnetization Broyden mixing: rms(total) = 0.89486E-03 rms(broyden)= 0.88568E-03 rms(prec ) = 0.10039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 4.9377 2.4794 2.4794 2.1106 2.1106 1.4043 1.4043 1.0555 1.0555 1.0418 0.9621 0.9621 0.8351 0.8351 0.3196 0.4244 0.6863 0.6863 0.7694 0.7694 0.6153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36446.26227647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26687411 PAW double counting = 34909.43214770 -34239.83417681 entropy T*S EENTRO = -0.02099734 eigenvalues EBANDS = -2565.99343169 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40689369 eV energy without entropy = -444.38589635 energy(sigma->0) = -444.39989458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.5973850E-04 (-0.1272937E-05) number of electron 325.9999973 magnetization augmentation part 9.1406506 magnetization Broyden mixing: rms(total) = 0.62023E-03 rms(broyden)= 0.61660E-03 rms(prec ) = 0.66803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 5.3435 2.5147 2.5147 2.0760 2.0760 1.4816 1.4816 1.0773 1.0773 1.1771 1.0565 1.0565 0.8321 0.8321 0.3196 0.4244 0.8342 0.8342 0.6846 0.6846 0.6160 0.7419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36446.37953978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26760078 PAW double counting = 34909.61408034 -34240.01657407 entropy T*S EENTRO = -0.02106435 eigenvalues EBANDS = -2565.87642316 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40695343 eV energy without entropy = -444.38588908 energy(sigma->0) = -444.39993198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3100091E-04 (-0.4375565E-06) number of electron 325.9999973 magnetization augmentation part 9.1405801 magnetization Broyden mixing: rms(total) = 0.46967E-03 rms(broyden)= 0.46611E-03 rms(prec ) = 0.50781E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4114 6.0862 2.7169 2.7169 2.0236 2.0236 1.8581 1.4544 1.4544 1.0589 1.0589 1.0609 1.0609 0.8350 0.8350 0.9515 0.9515 0.3196 0.4244 0.6855 0.6855 0.6159 0.7925 0.7925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36446.43416678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26746408 PAW double counting = 34908.52631961 -34238.92873431 entropy T*S EENTRO = -0.02111413 eigenvalues EBANDS = -2565.82171972 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40698443 eV energy without entropy = -444.38587030 energy(sigma->0) = -444.39994639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.2600401E-04 (-0.2379707E-06) number of electron 325.9999973 magnetization augmentation part 9.1405741 magnetization Broyden mixing: rms(total) = 0.41038E-03 rms(broyden)= 0.40982E-03 rms(prec ) = 0.44489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4347 6.7128 2.7674 2.7674 2.2793 1.9590 1.9590 1.4651 1.4651 1.0648 1.0648 1.0663 1.0663 0.8349 0.8349 0.3196 0.4244 0.8967 0.8967 0.9239 0.9239 0.6846 0.6846 0.6158 0.7545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36446.48891329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26734013 PAW double counting = 34908.09140245 -34238.49342869 entropy T*S EENTRO = -0.02111587 eigenvalues EBANDS = -2565.76726195 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40701043 eV energy without entropy = -444.38589456 energy(sigma->0) = -444.39997181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8404284E-05 (-0.1022141E-06) number of electron 325.9999973 magnetization augmentation part 9.1405741 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21726.12309260 -Hartree energ DENC = -36446.50137346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26687212 PAW double counting = 34907.66104115 -34238.06273382 entropy T*S EENTRO = -0.02106564 eigenvalues EBANDS = -2565.75472600 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40701884 eV energy without entropy = -444.38595320 energy(sigma->0) = -444.39999696 -------------------------------------------------------------------------------------------------------- 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 -89.5535 2 -89.6040 3 -89.5551 4 -89.5678 5 -89.6984 6 -89.7214 7 -89.4332 8 -89.9009 9 -89.4383 10 -89.8932 11 -90.5623 12 -89.5291 13 -89.5683 14 -89.5303 15 -89.6071 16 -89.6980 17 -89.6896 18 -89.5422 19 -89.8914 20 -89.5421 21 -89.9006 22 -89.5524 23 -89.6123 24 -89.5529 25 -89.5659 26 -89.8478 27 -89.6719 28 -89.4094 29 -89.9029 30 -89.4157 31 -89.8928 32 -89.5323 33 -89.5668 34 -89.5337 35 -89.6150 36 -89.6511 37 -89.8318 38 -89.5730 39 -89.8919 40 -89.5724 41 -89.9013 42 -90.5579 43 -76.5592 44 -76.5679 45 -76.6962 46 -76.7008 47 -76.4983 48 -76.3357 49 -76.7008 50 -76.6973 51 -76.2997 52 -76.5156 53 -76.6943 54 -76.6980 55 -76.5306 56 -76.5335 57 -76.6994 58 -76.6952 59 -39.7786 60 -40.0014 61 -40.0345 62 -39.7189 63 -40.0329 64 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-.564E+01 0.196E-03 -.361E-02 -.332E-03 0.198E+03 -.700E+03 -.194E+03 -.210E+03 0.706E+03 0.206E+03 0.125E+02 -.569E+01 -.117E+02 -.328E-02 0.338E-03 0.423E-02 -.209E+03 -.680E+03 0.211E+03 0.222E+03 0.683E+03 -.223E+03 -.127E+02 -.284E+01 0.118E+02 0.480E-02 0.868E-03 -.478E-02 ----------------------------------------------------------------------------------------------- -.741E+02 -.592E+00 -.160E+00 0.171E-12 -.136E-11 0.284E-13 0.741E+02 0.589E+00 0.131E+00 0.336E-04 -.390E-01 -.741E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49695 7.76658 0.68733 0.001924 -0.001597 0.002937 6.49861 9.75130 4.81971 0.001278 0.002399 0.004730 0.74860 7.76719 2.09379 0.000259 0.000878 -0.001599 0.75074 9.69775 3.44727 0.001240 0.007236 -0.002307 6.53998 13.69305 4.71215 0.002940 -0.001708 0.003499 0.79269 13.60449 3.34789 -0.013571 -0.008478 -0.014209 6.50802 11.59894 0.70392 0.012015 0.020922 -0.010652 6.46963 5.79604 4.78948 -0.000855 -0.000394 0.003979 0.75981 11.60364 2.09263 -0.002541 0.009930 0.005026 0.72245 5.77962 3.40567 0.001691 -0.000531 -0.004046 2.64686 16.64875 5.64672 0.007616 -0.150090 0.032749 6.49624 7.78290 6.11486 0.000511 0.002391 0.001097 6.50649 9.70043 10.17580 -0.000557 0.005312 0.002523 0.74960 7.78466 7.51123 0.002043 0.004539 0.000356 0.75810 9.75755 8.80080 0.000792 0.009217 -0.006114 6.50810 13.59521 10.28142 0.030640 -0.000896 0.000525 0.75366 13.69477 8.91251 0.001920 -0.204806 0.122690 6.51161 11.74857 6.10099 0.001015 -0.002660 0.019676 6.46917 5.77709 10.21640 0.000393 0.000194 0.004354 0.75579 11.75391 7.51416 0.003034 -0.010072 -0.015528 0.72194 5.79639 8.83254 0.000809 -0.000062 -0.004472 2.66385 7.76533 0.68745 0.002303 0.000200 0.004998 2.66967 9.74709 4.81613 -0.004100 0.013117 0.011302 4.58051 7.76381 2.09150 -0.001513 0.000782 -0.000718 4.58602 9.69370 3.44389 -0.002344 0.009198 -0.004279 2.72552 13.65533 4.69565 -0.012264 -0.048842 -0.028191 4.63703 13.59833 3.33126 0.021000 -0.023546 -0.021144 2.67246 11.59599 0.71028 -0.003325 0.003310 0.003437 2.63923 5.79369 4.78897 0.000724 0.002902 0.004932 4.59463 11.59728 2.08575 0.004714 0.009534 -0.005386 4.55452 5.77676 3.40335 0.000441 -0.000683 -0.001879 2.66588 7.78016 6.11500 0.003940 0.009944 -0.002787 2.67022 9.70039 10.17866 0.000963 -0.000454 0.000668 4.58126 7.78509 7.51322 0.000033 0.002388 0.000896 4.58826 9.75621 8.80653 -0.001432 -0.004185 -0.000605 2.66060 13.58868 10.29414 -0.001763 -0.024717 0.023269 4.57148 13.64995 8.93518 0.015104 -0.002278 0.013007 2.67519 11.73757 6.10977 -0.002139 -0.015659 0.014515 2.63652 5.77589 10.21735 0.000049 -0.000516 0.003709 4.59494 11.74313 7.50803 -0.004905 -0.023616 -0.023848 4.55271 5.79617 8.83400 0.002419 0.000127 -0.003740 4.63130 16.66907 8.02967 -0.052555 -0.187453 0.018679 2.79193 15.02957 5.61250 -0.065589 -0.004428 0.019129 0.85415 14.93045 2.30791 -0.008323 0.012061 -0.007601 2.55484 4.49886 5.86933 0.003848 -0.001621 0.000472 0.63761 4.47150 2.34109 0.003417 -0.002757 -0.000553 2.76628 14.90622 0.49916 -0.022088 0.015367 0.020772 0.87117 15.09469 8.04379 -0.693551 0.753788 -0.123766 2.55305 4.46847 0.44538 0.003664 -0.002964 0.000333 0.63909 4.50466 7.74836 0.004205 -0.004547 -0.001732 6.45732 15.08826 5.60661 0.031260 0.028978 0.005534 4.70212 14.91174 2.28131 -0.008500 0.018562 -0.008835 6.38608 4.50266 5.87149 0.002960 -0.003728 -0.000038 4.47053 4.46776 2.33983 0.002813 -0.002795 0.000037 6.60597 14.92064 0.48117 -0.029873 0.019900 0.016066 4.53183 15.04475 8.04861 0.027293 0.036753 0.014954 6.38649 4.47028 0.44516 0.003116 -0.003374 -0.000052 4.47011 4.50522 7.74898 0.003488 -0.003602 -0.000797 0.08946 15.02020 1.65358 0.009049 -0.010329 0.015646 7.14698 4.41986 6.52376 0.000486 0.001341 -0.002371 1.39646 4.38376 1.68902 -0.000103 0.002047 0.000367 2.00196 15.02194 1.14931 0.020167 -0.003414 -0.010604 0.11540 15.74637 8.02025 0.624293 -0.550960 0.022785 7.14451 4.38535 1.09886 -0.000261 0.002377 -0.002767 1.40042 4.42022 7.09704 -0.000339 0.001301 0.001524 7.20293 15.72398 5.61796 -0.038258 -0.028014 -0.019831 3.92680 15.01411 1.64024 0.006185 -0.004541 0.014302 3.31515 4.41590 6.52203 0.000797 0.003213 -0.002218 5.22869 4.38134 1.68669 -0.000127 0.003416 0.002491 5.83887 15.02315 1.13490 0.018286 -0.003317 -0.014901 3.31206 4.38166 1.09754 -0.000542 0.002771 -0.001587 5.23154 4.42213 7.09745 0.000237 0.001220 0.001822 3.51135 18.36042 6.93683 0.001436 -0.158657 -0.008897 3.59895 17.32050 6.86444 -0.010368 0.293604 0.089756 6.19253 17.02478 7.81901 0.008661 0.007992 -0.005340 3.00018 17.22096 4.20182 -0.006620 0.084067 -0.078014 4.30630 17.25005 9.48143 0.013342 0.018055 -0.010261 1.07455 16.98674 5.82502 0.039629 -0.008861 -0.050218 3.24316 20.09367 7.22337 -0.114624 0.006160 0.102590 4.42640 20.14522 6.13045 0.152588 0.083660 -0.130243 ----------------------------------------------------------------------------------- total drift: -0.025047 -0.041895 -0.028722 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4070188380 eV energy without entropy= -444.3859531972 energy(sigma->0) = -444.39999696 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.723 0.924 0.061 1.708 3 0.724 0.926 0.057 1.707 4 0.723 0.931 0.062 1.717 5 0.705 0.925 0.162 1.792 6 0.709 0.927 0.150 1.787 7 0.725 0.939 0.059 1.723 8 0.706 0.916 0.148 1.770 9 0.725 0.938 0.059 1.723 10 0.706 0.917 0.148 1.772 11 0.628 0.957 0.487 2.071 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.923 0.060 1.707 16 0.709 0.928 0.151 1.788 17 0.705 0.928 0.165 1.798 18 0.725 0.919 0.055 1.700 19 0.706 0.917 0.148 1.772 20 0.725 0.918 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.919 0.165 1.789 27 0.709 0.930 0.152 1.791 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.710 0.930 0.152 1.792 37 0.704 0.919 0.166 1.789 38 0.724 0.920 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.954 0.485 2.067 43 1.236 2.976 0.005 4.217 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.246 2.932 0.010 4.187 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.194 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.976 0.005 4.217 57 1.247 2.931 0.009 4.187 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 0.137 0.006 0.000 0.143 63 0.142 0.005 0.000 0.147 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.136 0.006 0.000 0.143 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 0.144 0.004 0.000 0.148 74 0.959 2.264 0.008 3.231 75 1.472 3.754 0.005 5.230 76 1.474 3.751 0.006 5.231 77 1.474 3.750 0.006 5.230 78 1.472 3.754 0.005 5.230 79 1.504 3.557 0.004 5.065 80 1.505 3.546 0.004 5.055 -------------------------------------------------- tot 61.81 110.39 5.01 177.21 total amount of memory used by VASP MPI-rank0 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. 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): 794.478 User time (sec): 792.211 System time (sec): 2.268 Elapsed time (sec): 794.703 Maximum memory used (kb): 1593892. Average memory used (kb): N/A Minor page faults: 180561 Major page faults: 0 Voluntary context switches: 10167