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 23:37:45 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 23 2.35 2 2.35 3 2.36 5 0.862 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.39 6 0.105 0.538 0.305- 44 1.67 9 2.35 5 2.37 26 2.38 7 0.850 0.459 0.066- 13 2.34 16 2.35 9 2.37 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.354 0.660 0.517- 76 1.62 80 1.70 43 1.71 74 1.73 78 1.80 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.103 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.101 0.467 0.691- 38 2.38 18 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.36 24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.319- 30 2.34 23 2.35 2 2.35 24 2.36 26 0.354 0.541 0.436- 43 1.61 38 2.38 6 2.38 27 2.38 27 0.610 0.541 0.310- 52 1.67 30 2.38 26 2.38 5 2.39 28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.460 0.197- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.353 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.600 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40 38 0.351 0.464 0.561- 23 2.36 40 2.38 20 2.38 26 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.68 43 0.342 0.592 0.524- 26 1.61 11 1.71 44 0.113 0.590 0.208- 59 1.01 6 1.67 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.112 0.604 0.779- 63 1.01 17 1.61 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.875 0.591 0.539- 66 0.99 5 1.63 52 0.618 0.591 0.209- 67 1.01 27 1.67 53 0.835 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.02 16 1.67 56 0.592 0.597 0.745- 37 1.62 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.115 0.625 0.700- 48 1.01 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.947 0.623 0.528- 51 0.99 67 0.515 0.596 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.432 0.754 0.656- 79 0.99 74 0.439 0.689 0.648- 42 1.68 11 1.73 75 0.782 0.682 0.718- 42 1.60 76 0.265 0.684 0.394- 11 1.62 77 0.548 0.679 0.887- 42 1.60 78 0.140 0.661 0.584- 11 1.80 79 0.437 0.793 0.659- 73 0.99 80 0.555 0.660 0.451- 11 1.70 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) 0.849724580 0.307886410 0.062684500 0.850133000 0.385245190 0.444565210 0.099670630 0.307603800 0.192829480 0.100049450 0.383586180 0.318336470 0.861701440 0.542323080 0.439288040 0.105223820 0.537987270 0.304653540 0.849637260 0.458858320 0.065590230 0.845880470 0.229862250 0.442308010 0.100188720 0.458648650 0.193015770 0.095718300 0.229118190 0.313741950 0.354111940 0.659565760 0.517428750 0.850101000 0.308110390 0.565190880 0.850273930 0.384420340 0.938227040 0.100132670 0.309550790 0.694394030 0.100831200 0.388267310 0.812128520 0.851905820 0.537830280 0.951215890 0.103491750 0.543681620 0.820936310 0.851224060 0.464299440 0.560841890 0.846078830 0.229193910 0.942598900 0.101339490 0.466967400 0.690754450 0.096342050 0.230443750 0.814881510 0.349516970 0.307817830 0.062735120 0.350094290 0.385423130 0.444320190 0.599531650 0.308052540 0.192738200 0.600226800 0.384037000 0.318522440 0.354279780 0.541416060 0.435513750 0.609621670 0.541089270 0.310018650 0.353333870 0.458606900 0.068400590 0.345607770 0.229887460 0.442115130 0.603489470 0.460443520 0.197347150 0.595788970 0.229519450 0.313876280 0.349231980 0.308226310 0.564460590 0.350541220 0.384557560 0.939393090 0.599244310 0.308720590 0.693527500 0.599955620 0.386874120 0.812214620 0.353435140 0.536934020 0.953864320 0.599957440 0.541682950 0.819430290 0.351351860 0.464274810 0.560769120 0.346243800 0.229159110 0.942767410 0.600906360 0.465147900 0.691113800 0.595991490 0.229928610 0.814603130 0.586960000 0.663072690 0.746163220 0.341902480 0.592338530 0.524231090 0.112682400 0.589654950 0.208348340 0.334858950 0.178405050 0.540555200 0.084645360 0.177404600 0.215959190 0.363920190 0.589183900 0.047228790 0.111505000 0.604413590 0.778750940 0.334849510 0.177668770 0.041106590 0.084962040 0.179864750 0.713975590 0.875407100 0.590580560 0.538809240 0.617541300 0.591087930 0.209334270 0.834689100 0.178392770 0.540790270 0.585011530 0.177866320 0.215868100 0.861135760 0.590094990 0.044744410 0.591648250 0.597229460 0.745085120 0.834888970 0.177662110 0.040861460 0.584914560 0.179080070 0.714422190 0.011956300 0.594157070 0.148959580 0.933814390 0.175198340 0.601057450 0.183639350 0.173823160 0.155829620 0.263244820 0.594253380 0.106793070 0.114644720 0.625458060 0.699860930 0.933901260 0.173977940 0.100948300 0.184529330 0.175995400 0.654252270 0.946594450 0.622777050 0.528449620 0.514670070 0.595672150 0.152019080 0.434068450 0.174820510 0.600563660 0.683995630 0.174283680 0.155709980 0.761572180 0.594767720 0.105954860 0.433889250 0.174124230 0.101221580 0.684231910 0.175471470 0.654403720 0.432451290 0.754193730 0.656496460 0.439015060 0.688600820 0.648437440 0.781683470 0.681793430 0.717697580 0.265079430 0.683953890 0.394415110 0.547997570 0.678521060 0.886669460 0.139635150 0.660567670 0.584258540 0.437137310 0.793187690 0.659279320 0.554657880 0.659585360 0.451397000 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) 0.84972458 0.30788641 0.06268450 0.85013300 0.38524519 0.44456521 0.09967063 0.30760380 0.19282948 0.10004945 0.38358618 0.31833647 0.86170144 0.54232308 0.43928804 0.10522382 0.53798727 0.30465354 0.84963726 0.45885832 0.06559023 0.84588047 0.22986225 0.44230801 0.10018872 0.45864865 0.19301577 0.09571830 0.22911819 0.31374195 0.35411194 0.65956576 0.51742875 0.85010100 0.30811039 0.56519088 0.85027393 0.38442034 0.93822704 0.10013267 0.30955079 0.69439403 0.10083120 0.38826731 0.81212852 0.85190582 0.53783028 0.95121589 0.10349175 0.54368162 0.82093631 0.85122406 0.46429944 0.56084189 0.84607883 0.22919391 0.94259890 0.10133949 0.46696740 0.69075445 0.09634205 0.23044375 0.81488151 0.34951697 0.30781783 0.06273512 0.35009429 0.38542313 0.44432019 0.59953165 0.30805254 0.19273820 0.60022680 0.38403700 0.31852244 0.35427978 0.54141606 0.43551375 0.60962167 0.54108927 0.31001865 0.35333387 0.45860690 0.06840059 0.34560777 0.22988746 0.44211513 0.60348947 0.46044352 0.19734715 0.59578897 0.22951945 0.31387628 0.34923198 0.30822631 0.56446059 0.35054122 0.38455756 0.93939309 0.59924431 0.30872059 0.69352750 0.59995562 0.38687412 0.81221462 0.35343514 0.53693402 0.95386432 0.59995744 0.54168295 0.81943029 0.35135186 0.46427481 0.56076912 0.34624380 0.22915911 0.94276741 0.60090636 0.46514790 0.69111380 0.59599149 0.22992861 0.81460313 0.58696000 0.66307269 0.74616322 0.34190248 0.59233853 0.52423109 0.11268240 0.58965495 0.20834834 0.33485895 0.17840505 0.54055520 0.08464536 0.17740460 0.21595919 0.36392019 0.58918390 0.04722879 0.11150500 0.60441359 0.77875094 0.33484951 0.17766877 0.04110659 0.08496204 0.17986475 0.71397559 0.87540710 0.59058056 0.53880924 0.61754130 0.59108793 0.20933427 0.83468910 0.17839277 0.54079027 0.58501153 0.17786632 0.21586810 0.86113576 0.59009499 0.04474441 0.59164825 0.59722946 0.74508512 0.83488897 0.17766211 0.04086146 0.58491456 0.17908007 0.71442219 0.01195630 0.59415707 0.14895958 0.93381439 0.17519834 0.60105745 0.18363935 0.17382316 0.15582962 0.26324482 0.59425338 0.10679307 0.11464472 0.62545806 0.69986093 0.93390126 0.17397794 0.10094830 0.18452933 0.17599540 0.65425227 0.94659445 0.62277705 0.52844962 0.51467007 0.59567215 0.15201908 0.43406845 0.17482051 0.60056366 0.68399563 0.17428368 0.15570998 0.76157218 0.59476772 0.10595486 0.43388925 0.17412423 0.10122158 0.68423191 0.17547147 0.65440372 0.43245129 0.75419373 0.65649646 0.43901506 0.68860082 0.64843744 0.78168347 0.68179343 0.71769758 0.26507943 0.68395389 0.39441511 0.54799757 0.67852106 0.88666946 0.13963515 0.66056767 0.58425854 0.43713731 0.79318769 0.65927932 0.55465788 0.65958536 0.45139700 position of ions in cartesian coordinates (Angst): 6.51152443 7.79759280 0.67932822 6.51465419 9.75679673 4.81786877 0.76378600 7.79043536 2.08974321 0.76668894 9.71478031 3.44989509 6.60330430 13.73498279 4.76067870 0.80634066 13.62517320 3.30160962 6.51085529 11.62113758 0.71081838 6.48206663 5.82153732 4.79340690 0.76775618 11.61582744 2.09176208 0.73349890 5.80269310 3.40010309 2.71359521 16.70429435 5.60750990 6.51440897 7.80326536 6.12512052 6.51573415 9.73590641 10.16781037 0.76732666 7.83974522 7.52532865 0.77267957 9.83333555 8.80124792 6.52823949 13.62119724 10.30857392 0.79306763 13.76938944 8.89670023 6.52301509 11.75894048 6.07798938 6.48358668 5.80461080 10.21518936 0.77657465 11.82650977 7.48588557 0.73827876 5.83626450 8.83108279 2.67838349 7.79585593 0.67987681 2.68280755 9.76130328 4.81521342 4.59427099 7.80180024 2.08875399 4.59959799 9.72619787 3.45191050 2.71488138 13.71201142 4.71977574 4.67159182 13.70373507 3.35975271 2.70763278 11.61477007 0.74127498 2.64842690 5.82217579 4.79131661 4.62460016 11.66128468 2.13870237 4.56559046 5.81285549 3.40155885 2.67619959 7.80620117 6.11720617 2.68623242 9.73938168 10.18044716 4.59206907 7.81871941 7.51593783 4.59751991 9.79805134 8.80218101 2.70840882 13.59849838 10.33727564 4.59753386 13.71877073 8.88037910 2.69244444 11.75831669 6.07720075 2.65330086 5.80372945 10.21701554 4.60480553 11.78042874 7.48977994 4.56714239 5.82321796 8.82806592 4.49793318 16.79311156 8.08636482 2.62003289 15.00168408 5.68122862 0.86349650 14.93371919 2.25792513 2.56605762 4.51832198 5.85813725 0.64864586 4.49298438 2.34040589 2.78875681 14.92178929 0.51183068 0.85447397 15.30749946 8.43952641 2.56598528 4.49967480 0.44548280 0.65107261 4.55529063 7.73753910 6.70833215 14.95716138 5.83921582 4.73228074 14.97001113 2.26860991 6.39630604 4.51801097 5.86068476 4.48300186 4.50467799 2.33941873 6.59896944 14.94486374 0.48490680 4.53385970 15.12555275 8.07468117 6.39783767 4.49950613 0.44282627 4.48225876 4.53541767 7.74237902 0.09162232 15.04774079 1.61431370 7.15591305 4.43710820 6.51381586 1.40724670 4.40228011 1.68876611 2.01727138 15.05017995 1.15734427 0.87853395 15.84047592 7.58457486 7.15657875 4.40620010 1.09400297 1.41406671 4.45729470 7.09030196 7.25384793 15.77257612 5.72694593 3.94396821 15.08611201 1.64747029 3.32630994 4.42753920 6.50846453 5.24152691 4.41394334 1.68746954 5.83600377 15.06320623 1.14826037 3.32493671 4.40990507 1.09696458 5.24333755 4.44402554 7.09194326 3.31391748 19.10086124 7.11462283 3.36421631 17.43964209 7.02728513 5.99011860 17.26723677 7.77787528 2.03133018 17.32195301 4.27437909 4.19936018 17.18436007 9.60906747 1.07003812 16.72966892 6.33176171 3.34982692 20.08843007 7.14478140 4.25039880 16.70479074 4.89190665 -------------------------------------------------------------------------------------------------------- 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 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2354 Maximum index for augmentation-charges 4209 (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) : 0.2096309E+04 (-0.1161069E+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 = 24060.46846563 -Hartree energ DENC = -38235.49903712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19976178 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00482419 eigenvalues EBANDS = -538.95202359 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.30934378 eV energy without entropy = 2096.30451959 energy(sigma->0) = 2096.30773572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2235844E+04 (-0.2143538E+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 = 24060.46846563 -Hartree energ DENC = -38235.49903712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19976178 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02051172 eigenvalues EBANDS = -2774.81218854 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.53513364 eV energy without entropy = -139.55564536 energy(sigma->0) = -139.54197088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3264088E+03 (-0.3228825E+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 = 24060.46846563 -Hartree energ DENC = -38235.49903712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19976178 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01463617 eigenvalues EBANDS = -3101.18580140 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.94389438 eV energy without entropy = -465.92925822 energy(sigma->0) = -465.93901566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1327434E+02 (-0.1321751E+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 = 24060.46846563 -Hartree energ DENC = -38235.49903712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19976178 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01625056 eigenvalues EBANDS = -3114.45852779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.21823517 eV energy without entropy = -479.20198461 energy(sigma->0) = -479.21281832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4790851E+00 (-0.4788187E+00) number of electron 325.9999897 magnetization augmentation part 12.2014025 magnetization Broyden mixing: rms(total) = 0.42720E+01 rms(broyden)= 0.42687E+01 rms(prec ) = 0.44546E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38235.49903712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19976178 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01634314 eigenvalues EBANDS = -3114.93752032 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.69732029 eV energy without entropy = -479.68097714 energy(sigma->0) = -479.69187257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3265938E+02 (-0.1431215E+02) number of electron 325.9999906 magnetization augmentation part 9.4411243 magnetization Broyden mixing: rms(total) = 0.27126E+01 rms(broyden)= 0.27107E+01 rms(prec ) = 0.27743E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38640.62895533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41795836 PAW double counting = 19901.08839871 -19232.09520630 entropy T*S EENTRO = 0.01828156 eigenvalues EBANDS = -2697.18875665 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.03793981 eV energy without entropy = -447.05622137 energy(sigma->0) = -447.04403366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2154216E+01 (-0.7803575E+01) number of electron 325.9999924 magnetization augmentation part 9.0996432 magnetization Broyden mixing: rms(total) = 0.13683E+01 rms(broyden)= 0.13665E+01 rms(prec ) = 0.14351E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9935 1.1964 0.7906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38696.49752526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.42174165 PAW double counting = 26871.00474037 -26202.04038648 entropy T*S EENTRO = -0.01556489 eigenvalues EBANDS = -2647.41550129 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.19215606 eV energy without entropy = -449.17659117 energy(sigma->0) = -449.18696777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.3042844E+01 (-0.8158122E+00) number of electron 325.9999914 magnetization augmentation part 9.1264150 magnetization Broyden mixing: rms(total) = 0.77538E+00 rms(broyden)= 0.77415E+00 rms(prec ) = 0.81167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0786 1.5550 1.1110 0.5699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38704.51688436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.96643461 PAW double counting = 30802.82997889 -30133.44119231 entropy T*S EENTRO = -0.04394901 eigenvalues EBANDS = -2639.29404011 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.14931244 eV energy without entropy = -446.10536343 energy(sigma->0) = -446.13466277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.4451621E+00 (-0.8835070E+00) number of electron 325.9999921 magnetization augmentation part 9.4026201 magnetization Broyden mixing: rms(total) = 0.43428E+00 rms(broyden)= 0.43205E+00 rms(prec ) = 0.50562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 2.1498 0.9638 0.9638 0.4873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38726.35398490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.99281241 PAW double counting = 33399.22187208 -32729.76819385 entropy T*S EENTRO = -0.01007528 eigenvalues EBANDS = -2620.02724483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.59447453 eV energy without entropy = -446.58439925 energy(sigma->0) = -446.59111610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.4279795E+00 (-0.4930757E-01) number of electron 325.9999911 magnetization augmentation part 9.1432299 magnetization Broyden mixing: rms(total) = 0.53881E+00 rms(broyden)= 0.53613E+00 rms(prec ) = 0.60460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1054 2.1738 1.1008 1.1008 0.7713 0.3802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38748.88455035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45168724 PAW double counting = 34911.20184578 -34241.99016041 entropy T*S EENTRO = -0.02625530 eigenvalues EBANDS = -2599.26940186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.16649505 eV energy without entropy = -446.14023975 energy(sigma->0) = -446.15774328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1211681E+00 (-0.5320898E+00) number of electron 325.9999922 magnetization augmentation part 9.3112267 magnetization Broyden mixing: rms(total) = 0.40450E+00 rms(broyden)= 0.40107E+00 rms(prec ) = 0.46863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1040 2.3489 1.3891 0.9428 0.9428 0.6642 0.3359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38754.40441462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73428535 PAW double counting = 34870.17379594 -34200.87858876 entropy T*S EENTRO = -0.00295281 eigenvalues EBANDS = -2594.26012812 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.28766317 eV energy without entropy = -446.28471036 energy(sigma->0) = -446.28667890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.3034268E+00 (-0.7083619E-01) number of electron 325.9999915 magnetization augmentation part 9.1754350 magnetization Broyden mixing: rms(total) = 0.15882E+00 rms(broyden)= 0.15625E+00 rms(prec ) = 0.17547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2055 2.2982 2.2982 0.9853 0.9853 0.9290 0.6189 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38753.87807461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05144762 PAW double counting = 34982.83834654 -34313.48412953 entropy T*S EENTRO = -0.07259881 eigenvalues EBANDS = -2594.78956744 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98423640 eV energy without entropy = -445.91163759 energy(sigma->0) = -445.96003679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.9996416E-02 (-0.3713794E-01) number of electron 325.9999919 magnetization augmentation part 9.2659103 magnetization Broyden mixing: rms(total) = 0.14602E+00 rms(broyden)= 0.14519E+00 rms(prec ) = 0.17299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 2.3941 2.3941 0.9610 0.9610 0.8953 0.7516 0.5255 0.3179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38750.08989657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85732355 PAW double counting = 34713.91058965 -34044.41907488 entropy T*S EENTRO = -0.06667726 eigenvalues EBANDS = -2598.53683715 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99423281 eV energy without entropy = -445.92755556 energy(sigma->0) = -445.97200706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1492233E-01 (-0.3681082E-02) number of electron 325.9999917 magnetization augmentation part 9.2425592 magnetization Broyden mixing: rms(total) = 0.31630E-01 rms(broyden)= 0.30934E-01 rms(prec ) = 0.37931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1246 2.4024 2.4024 1.1459 0.9529 0.9529 0.7307 0.7307 0.4865 0.3169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38749.88419942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91470579 PAW double counting = 34671.32516354 -34001.82186289 entropy T*S EENTRO = -0.07862341 eigenvalues EBANDS = -2598.78483392 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97931048 eV energy without entropy = -445.90068707 energy(sigma->0) = -445.95310268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2317109E-02 (-0.1523168E-02) number of electron 325.9999916 magnetization augmentation part 9.2230930 magnetization Broyden mixing: rms(total) = 0.32161E-01 rms(broyden)= 0.31739E-01 rms(prec ) = 0.36746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 2.7763 2.4466 1.3658 0.9204 0.9204 0.8669 0.8669 0.6353 0.5455 0.3179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38750.61968817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00217661 PAW double counting = 34680.02127070 -34010.53156714 entropy T*S EENTRO = -0.07975828 eigenvalues EBANDS = -2598.12440117 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98162759 eV energy without entropy = -445.90186931 energy(sigma->0) = -445.95504150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2030276E-02 (-0.3402595E-03) number of electron 325.9999917 magnetization augmentation part 9.2249067 magnetization Broyden mixing: rms(total) = 0.16361E-01 rms(broyden)= 0.16358E-01 rms(prec ) = 0.19663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1862 2.7054 2.5379 1.7610 1.0092 1.0092 0.8970 0.8970 0.6883 0.6883 0.5374 0.3178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38750.07536881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01300745 PAW double counting = 34634.92219482 -33965.41210392 entropy T*S EENTRO = -0.08012694 eigenvalues EBANDS = -2598.70160030 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98365786 eV energy without entropy = -445.90353092 energy(sigma->0) = -445.95694888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.2333569E-02 (-0.5477456E-03) number of electron 325.9999917 magnetization augmentation part 9.2361357 magnetization Broyden mixing: rms(total) = 0.28609E-01 rms(broyden)= 0.28444E-01 rms(prec ) = 0.33880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2271 3.2078 2.2610 2.2610 0.9192 0.9192 0.9896 0.9896 0.9386 0.6932 0.6932 0.3178 0.5344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38749.89891183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01519589 PAW double counting = 34620.59111569 -33951.08275169 entropy T*S EENTRO = -0.07887095 eigenvalues EBANDS = -2598.88210838 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98599143 eV energy without entropy = -445.90712048 energy(sigma->0) = -445.95970112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) :-0.4379451E-02 (-0.1882650E-02) number of electron 325.9999916 magnetization augmentation part 9.2113821 magnetization Broyden mixing: rms(total) = 0.63238E-01 rms(broyden)= 0.62926E-01 rms(prec ) = 0.72820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2614 3.2697 2.5906 2.5906 1.3171 0.9030 0.9030 0.9731 0.9731 0.8042 0.3177 0.6217 0.6217 0.5129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38749.37756997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03732881 PAW double counting = 34624.57649099 -33955.07082328 entropy T*S EENTRO = -0.07924119 eigenvalues EBANDS = -2599.42689608 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99037088 eV energy without entropy = -445.91112969 energy(sigma->0) = -445.96395715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2272179E-03 (-0.3970802E-03) number of electron 325.9999917 magnetization augmentation part 9.2295287 magnetization Broyden mixing: rms(total) = 0.52683E-02 rms(broyden)= 0.38815E-02 rms(prec ) = 0.48436E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 3.4029 2.5913 2.5913 1.4969 0.8968 0.8968 0.9537 0.9537 0.7704 0.7704 0.3177 0.6128 0.6128 0.5192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38748.99489827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01455770 PAW double counting = 34620.23092951 -33950.72018273 entropy T*S EENTRO = -0.07964586 eigenvalues EBANDS = -2599.79124386 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99014367 eV energy without entropy = -445.91049781 energy(sigma->0) = -445.96359505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1182940E-02 (-0.4090267E-04) number of electron 325.9999917 magnetization augmentation part 9.2300539 magnetization Broyden mixing: rms(total) = 0.34180E-02 rms(broyden)= 0.33834E-02 rms(prec ) = 0.39761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2112 3.6425 2.5473 2.5473 1.3460 0.9430 0.9430 0.9355 0.9355 0.8750 0.8750 0.3177 0.6118 0.6118 0.5412 0.4951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38748.83861586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01402781 PAW double counting = 34618.87748610 -33949.36716890 entropy T*S EENTRO = -0.07975481 eigenvalues EBANDS = -2599.94764078 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99132661 eV energy without entropy = -445.91157180 energy(sigma->0) = -445.96474167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.8303236E-03 (-0.1087458E-03) number of electron 325.9999917 magnetization augmentation part 9.2336056 magnetization Broyden mixing: rms(total) = 0.17010E-01 rms(broyden)= 0.16951E-01 rms(prec ) = 0.19660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 4.7173 2.6981 2.3057 2.0839 1.0926 1.0926 0.9003 0.9003 0.8277 0.8277 0.3177 0.8453 0.8453 0.6181 0.6181 0.5078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38748.85615486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01765534 PAW double counting = 34619.49864840 -33949.99059030 entropy T*S EENTRO = -0.07934468 eigenvalues EBANDS = -2599.93271068 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99215693 eV energy without entropy = -445.91281225 energy(sigma->0) = -445.96570870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.6594131E-03 (-0.6788590E-04) number of electron 325.9999917 magnetization augmentation part 9.2302582 magnetization Broyden mixing: rms(total) = 0.35380E-02 rms(broyden)= 0.34480E-02 rms(prec ) = 0.38917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4029 5.8678 2.7649 2.3824 2.3824 1.4529 0.9667 0.9667 0.9217 0.9217 0.8699 0.8699 0.3177 0.7117 0.7117 0.6169 0.6169 0.5080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38748.62263019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01627073 PAW double counting = 34624.48799844 -33954.97987700 entropy T*S EENTRO = -0.07977731 eigenvalues EBANDS = -2600.16514085 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99281634 eV energy without entropy = -445.91303903 energy(sigma->0) = -445.96622391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.3105565E-03 (-0.6633116E-05) number of electron 325.9999917 magnetization augmentation part 9.2301262 magnetization Broyden mixing: rms(total) = 0.28558E-02 rms(broyden)= 0.28510E-02 rms(prec ) = 0.32521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 6.1078 2.7344 2.4510 2.4510 1.0896 1.0896 1.2749 0.8995 0.8995 0.9061 0.9061 0.9720 0.3177 0.7205 0.7205 0.6059 0.6059 0.5088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38748.55054178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01527451 PAW double counting = 34625.70054691 -33956.19302316 entropy T*S EENTRO = -0.07975185 eigenvalues EBANDS = -2600.23597137 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99312690 eV energy without entropy = -445.91337505 energy(sigma->0) = -445.96654295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.1855333E-03 (-0.2513117E-04) number of electron 325.9999917 magnetization augmentation part 9.2271829 magnetization Broyden mixing: rms(total) = 0.90958E-02 rms(broyden)= 0.90508E-02 rms(prec ) = 0.10532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 6.8175 2.9466 2.4741 2.4741 1.1235 1.1235 1.2949 0.9400 0.9400 0.9815 0.9815 0.8217 0.8217 0.3177 0.7334 0.7334 0.6293 0.6293 0.5068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38748.51047938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01675341 PAW double counting = 34626.88442159 -33957.37701670 entropy T*S EENTRO = -0.07993244 eigenvalues EBANDS = -2600.27739875 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99331243 eV energy without entropy = -445.91337999 energy(sigma->0) = -445.96666829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.4861521E-04 (-0.1519174E-04) number of electron 325.9999917 magnetization augmentation part 9.2297030 magnetization Broyden mixing: rms(total) = 0.93633E-03 rms(broyden)= 0.75354E-03 rms(prec ) = 0.85910E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 6.9687 2.9190 2.5340 2.5340 1.3961 1.3961 1.1278 1.1278 0.8980 0.8980 0.8586 0.8586 0.3177 0.8880 0.8231 0.8231 0.6806 0.6353 0.6353 0.5064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38748.51123854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01538673 PAW double counting = 34626.46775977 -33956.96002612 entropy T*S EENTRO = -0.07977902 eigenvalues EBANDS = -2600.27580371 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99336105 eV energy without entropy = -445.91358203 energy(sigma->0) = -445.96676804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6901776E-04 (-0.1039580E-05) number of electron 325.9999917 magnetization augmentation part 9.2296750 magnetization Broyden mixing: rms(total) = 0.10472E-02 rms(broyden)= 0.10386E-02 rms(prec ) = 0.11842E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4860 7.1991 3.3953 2.4823 2.1464 2.1464 1.6709 1.1539 1.1539 0.9430 0.9430 1.0022 1.0022 0.8440 0.8440 0.3177 0.7678 0.7678 0.6319 0.6319 0.6555 0.5065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38748.51955429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01659843 PAW double counting = 34626.45903494 -33956.95174015 entropy T*S EENTRO = -0.07977186 eigenvalues EBANDS = -2600.26833698 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99343007 eV energy without entropy = -445.91365821 energy(sigma->0) = -445.96683945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.4490188E-04 (-0.6882271E-06) number of electron 325.9999917 magnetization augmentation part 9.2292509 magnetization Broyden mixing: rms(total) = 0.53939E-03 rms(broyden)= 0.53296E-03 rms(prec ) = 0.62351E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 7.4401 3.7151 2.5508 2.5508 2.4092 1.4349 1.1641 1.1641 1.0347 1.0347 0.9194 0.9194 0.3177 0.8356 0.8356 0.8588 0.8074 0.8074 0.6886 0.6318 0.6318 0.5065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38748.50058322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01627051 PAW double counting = 34626.60612870 -33957.09908004 entropy T*S EENTRO = -0.07978889 eigenvalues EBANDS = -2600.28676187 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99347497 eV energy without entropy = -445.91368607 energy(sigma->0) = -445.96687867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2220209E-04 (-0.2709990E-06) number of electron 325.9999917 magnetization augmentation part 9.2292511 magnetization Broyden mixing: rms(total) = 0.67372E-03 rms(broyden)= 0.67322E-03 rms(prec ) = 0.77364E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 7.4981 3.9530 2.6250 2.3901 2.3901 1.1159 1.1159 1.3549 1.1023 1.1023 0.9368 0.9368 0.3177 0.8119 0.8119 0.8888 0.8888 0.8267 0.6999 0.6999 0.5065 0.6297 0.6297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38748.48439499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01574542 PAW double counting = 34625.86464098 -33956.35743419 entropy T*S EENTRO = -0.07979805 eigenvalues EBANDS = -2600.30259618 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99349717 eV energy without entropy = -445.91369912 energy(sigma->0) = -445.96689782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4285655E-05 (-0.5970121E-07) number of electron 325.9999917 magnetization augmentation part 9.2292511 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24060.46846563 -Hartree energ DENC = -38748.48129806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01574634 PAW double counting = 34625.88993168 -33956.38266381 entropy T*S EENTRO = -0.07979532 eigenvalues EBANDS = -2600.30576212 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99350146 eV energy without entropy = -445.91370614 energy(sigma->0) = -445.96690302 -------------------------------------------------------------------------------------------------------- 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 -89.9510 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----------------------------------------------------------------------------------------------- -.748E+02 0.726E+02 0.351E+02 0.114E-12 -.102E-11 -.853E-13 0.749E+02 -.726E+02 -.350E+02 -.719E-03 0.805E-01 0.846E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51152 7.79759 0.67933 0.001150 0.009263 0.001194 6.51465 9.75680 4.81787 0.000019 0.001784 -0.000249 0.76379 7.79044 2.08974 -0.003743 0.008089 -0.000442 0.76669 9.71478 3.44990 -0.018190 -0.004514 -0.008954 6.60330 13.73498 4.76068 -0.037040 0.010506 -0.001236 0.80634 13.62517 3.30161 0.048186 -0.006736 0.015142 6.51086 11.62114 0.71082 -0.005350 0.005852 -0.007247 6.48207 5.82154 4.79341 0.000799 -0.002706 -0.003616 0.76776 11.61583 2.09176 -0.000462 -0.009009 -0.018473 0.73350 5.80269 3.40010 -0.001899 0.005522 -0.001486 2.71360 16.70429 5.60751 -0.012284 -0.063914 0.016928 6.51441 7.80327 6.12512 -0.002249 0.002283 -0.005557 6.51573 9.73591 10.16781 -0.006876 0.005500 0.000650 0.76733 7.83975 7.52533 -0.007705 -0.007838 -0.002245 0.77268 9.83334 8.80125 0.003737 -0.008504 0.013085 6.52824 13.62120 10.30857 0.019977 0.012073 -0.018710 0.79307 13.76939 8.89670 0.008219 -0.023390 -0.025200 6.52302 11.75894 6.07799 0.004116 -0.017578 0.001616 6.48359 5.80461 10.21519 -0.000090 0.008163 0.001646 0.77657 11.82651 7.48589 -0.002385 0.011499 0.016494 0.73828 5.83626 8.83108 -0.003096 0.000218 0.003598 2.67838 7.79586 0.67988 0.006065 0.005097 0.003611 2.68281 9.76130 4.81521 0.007105 -0.003399 -0.021231 4.59427 7.80180 2.08875 0.008987 0.006119 -0.004476 4.59960 9.72620 3.45191 0.023036 -0.001520 -0.018261 2.71488 13.71201 4.71978 0.031851 -0.095622 -0.061494 4.67159 13.70374 3.35975 -0.049964 0.016481 0.030745 2.70763 11.61477 0.74127 0.017645 -0.019070 0.007907 2.64843 5.82218 4.79132 0.003575 -0.012772 -0.007275 4.62460 11.66128 2.13870 -0.005141 0.012795 0.020585 4.56559 5.81286 3.40156 0.005263 0.010084 -0.004866 2.67620 7.80620 6.11721 0.005475 -0.025286 0.013492 2.68623 9.73938 10.18045 0.010183 0.004296 -0.006010 4.59207 7.81872 7.51594 0.011047 0.001268 0.006725 4.59752 9.79805 8.80218 0.009573 -0.010175 0.008354 2.70841 13.59850 10.33728 -0.006344 0.007994 0.007675 4.59753 13.71877 8.88038 0.005220 0.001359 -0.010255 2.69244 11.75832 6.07720 0.002049 0.021474 -0.013145 2.65330 5.80373 10.21702 0.002876 -0.001673 -0.002995 4.60481 11.78043 7.48978 0.019369 0.010888 0.005056 4.56714 5.82322 8.82807 0.004483 0.003308 0.001294 4.49793 16.79311 8.08636 -0.027172 -0.016275 0.008753 2.62003 15.00168 5.68123 -0.066439 0.002235 0.020044 0.86350 14.93372 2.25793 -0.015038 0.004413 -0.003928 2.56606 4.51832 5.85814 0.001313 -0.001047 0.007121 0.64865 4.49298 2.34041 0.005663 0.002631 0.000555 2.78876 14.92179 0.51183 -0.005531 0.013417 0.019952 0.85447 15.30750 8.43953 -0.021184 0.005643 -0.017282 2.56599 4.49967 0.44548 0.003174 -0.004216 0.002649 0.65107 4.55529 7.73754 0.004459 0.004829 -0.003285 6.70833 14.95716 5.83922 -0.010185 -0.027750 0.007151 4.73228 14.97001 2.26861 -0.006471 0.008343 -0.003040 6.39631 4.51801 5.86068 0.003172 0.000049 0.002617 4.48300 4.50468 2.33942 0.003991 0.005122 0.000988 6.59897 14.94486 0.48491 -0.002250 0.013727 0.005557 4.53386 15.12555 8.07468 0.054262 0.057075 -0.027342 6.39784 4.49951 0.44283 0.006147 0.001694 -0.001060 4.48226 4.53542 7.74238 0.003672 0.004363 -0.002040 0.09162 15.04774 1.61431 0.004535 0.012142 -0.008948 7.15591 4.43711 6.51382 -0.000382 -0.002920 -0.001366 1.40725 4.40228 1.68877 -0.000458 0.000109 0.003191 2.01727 15.05018 1.15734 -0.004535 0.002510 0.003120 0.87853 15.84048 7.58457 0.079479 0.030298 -0.055264 7.15658 4.40620 1.09400 -0.001917 -0.001484 -0.002216 1.41407 4.45729 7.09030 -0.000529 0.004077 0.001019 7.25385 15.77258 5.72695 0.013042 0.017785 0.045880 3.94397 15.08611 1.64747 0.013859 -0.006549 -0.012009 3.32631 4.42754 6.50846 0.000378 0.006574 0.000938 5.24153 4.41394 1.68747 -0.002659 -0.002692 0.004162 5.83600 15.06321 1.14826 0.019922 -0.007767 -0.000581 3.32494 4.40991 1.09696 -0.001437 -0.002881 -0.000902 5.24334 4.44403 7.09194 -0.000219 -0.000941 0.004482 3.31392 19.10086 7.11462 0.001226 0.440979 -0.022337 3.36422 17.43964 7.02729 -0.017429 0.163664 -0.070301 5.99012 17.26724 7.77788 -0.040838 -0.016606 0.017051 2.03133 17.32195 4.27438 0.058931 0.047473 0.065830 4.19936 17.18436 9.60907 -0.003292 0.018338 -0.018988 1.07004 16.72967 6.33176 0.033087 -0.053815 0.070398 3.34983 20.08843 7.14478 -0.030609 -0.450191 0.017279 4.25040 16.70479 4.89191 -0.148925 -0.140567 0.009777 ----------------------------------------------------------------------------------- total drift: 0.039722 -0.010633 0.055948 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9935014552 eV energy without entropy= -445.9137061354 energy(sigma->0) = -445.96690302 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.704 2 0.723 0.929 0.061 1.714 3 0.725 0.925 0.057 1.706 4 0.723 0.934 0.062 1.719 5 0.706 0.919 0.173 1.798 6 0.714 0.918 0.153 1.786 7 0.727 0.938 0.059 1.724 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.597 0.888 0.452 1.937 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.717 14 0.726 0.921 0.057 1.704 15 0.723 0.917 0.060 1.701 16 0.719 0.903 0.153 1.775 17 0.708 0.907 0.186 1.802 18 0.727 0.919 0.056 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.062 1.715 24 0.725 0.923 0.057 1.704 25 0.723 0.933 0.062 1.719 26 0.706 0.925 0.186 1.817 27 0.715 0.902 0.152 1.769 28 0.727 0.940 0.059 1.726 29 0.707 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.706 0.915 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.931 0.062 1.715 34 0.725 0.924 0.057 1.706 35 0.723 0.923 0.060 1.707 36 0.719 0.907 0.155 1.780 37 0.707 0.904 0.177 1.788 38 0.727 0.921 0.056 1.703 39 0.706 0.917 0.149 1.773 40 0.726 0.916 0.055 1.696 41 0.706 0.914 0.149 1.769 42 0.629 0.950 0.480 2.060 43 1.244 2.954 0.006 4.204 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.938 0.009 4.194 48 1.241 2.953 0.008 4.202 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.947 0.009 4.200 52 1.247 2.940 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.965 0.005 4.208 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.131 0.006 0.000 0.137 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.129 0.007 0.000 0.136 74 1.007 2.078 0.006 3.092 75 1.475 3.747 0.006 5.228 76 1.473 3.750 0.005 5.229 77 1.474 3.749 0.006 5.229 78 1.471 3.739 0.003 5.213 79 1.471 3.737 0.006 5.215 80 1.475 3.731 0.004 5.210 -------------------------------------------------- tot 61.80 110.33 5.04 177.17 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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): 786.504 User time (sec): 784.709 System time (sec): 1.796 Elapsed time (sec): 786.538 Maximum memory used (kb): 1587440. Average memory used (kb): N/A Minor page faults: 176737 Major page faults: 0 Voluntary context switches: 8108