vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 08:55:51 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 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.444- 12 2.35 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 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 26 2.36 5 2.36 7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.347 0.656 0.522- 76 1.58 78 1.62 43 1.64 74 1.69 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38 17 0.100 0.541 0.822- 48 1.55 16 2.36 36 2.38 20 2.39 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.39 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 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 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.353 0.539 0.434- 43 1.65 27 2.36 6 2.36 38 2.37 27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.459 0.196- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.37 17 2.38 37 0.599 0.540 0.822- 56 1.64 36 2.37 16 2.38 40 2.38 38 0.350 0.463 0.562- 23 2.37 26 2.37 40 2.38 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.601 0.660 0.741- 77 1.59 75 1.60 56 1.64 74 1.69 43 0.345 0.592 0.524- 11 1.64 26 1.65 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.116 0.596 0.761- 63 1.03 17 1.55 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.855 0.594 0.526- 66 0.98 5 1.65 52 0.616 0.590 0.209- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.593 0.595 0.743- 42 1.64 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.107- 47 1.01 63 0.046 0.627 0.723- 48 1.03 64 0.933 0.174 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.945 0.621 0.526- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.451 0.737 0.643- 74 0.465 0.686 0.634- 11 1.69 42 1.69 75 0.801 0.675 0.721- 42 1.60 76 0.348 0.681 0.389- 11 1.58 77 0.553 0.681 0.876- 42 1.59 78 0.144 0.667 0.556- 11 1.62 79 0.428 0.792 0.665- 80 0.564 0.745 0.524- 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) 0.848465360 0.307198500 0.062973450 0.848929150 0.385167980 0.444496910 0.098326800 0.307089850 0.192895180 0.098693120 0.383184430 0.317897890 0.856340810 0.541537000 0.436515800 0.103189570 0.537324960 0.306987020 0.848214360 0.458410690 0.065783410 0.844816420 0.229326330 0.442105330 0.099110890 0.458330550 0.192617470 0.094743790 0.228633180 0.314006460 0.346713970 0.656239460 0.521944090 0.848648110 0.307723500 0.564528580 0.849234190 0.383723740 0.938942550 0.098514220 0.308292160 0.693821480 0.099621770 0.386527070 0.812490310 0.851081730 0.536997800 0.949807100 0.100197970 0.541197410 0.821974110 0.850443160 0.464108060 0.561817970 0.844815450 0.228574210 0.942700740 0.099776460 0.465001560 0.691922650 0.094876090 0.229519220 0.814989720 0.348347960 0.307185610 0.063054990 0.349202500 0.384716950 0.443980350 0.598466840 0.307232100 0.192761060 0.599349040 0.383381190 0.317746390 0.352953660 0.539073900 0.433971140 0.605659250 0.539399060 0.309981980 0.350905430 0.458248580 0.066948740 0.344768400 0.229105340 0.442036940 0.600548740 0.459494160 0.195708860 0.594822250 0.228746420 0.313923730 0.348270560 0.307443550 0.564469570 0.349667160 0.383758920 0.939287750 0.598415900 0.307933260 0.693374850 0.599427870 0.385862830 0.812303110 0.350138480 0.536762400 0.951415700 0.598571180 0.539953370 0.822130560 0.350050720 0.463157140 0.562411080 0.344804930 0.228571950 0.942806820 0.600338620 0.464145460 0.691736480 0.594766250 0.229334050 0.814940140 0.600513160 0.659988300 0.741192890 0.345080270 0.591632620 0.523565340 0.112246760 0.589575650 0.211087380 0.333854310 0.177815870 0.541073610 0.083685600 0.176966480 0.216032300 0.361706940 0.589013800 0.046298970 0.116053850 0.596128630 0.760662040 0.333782630 0.177016790 0.041075100 0.083992770 0.178737460 0.714560280 0.854510610 0.593998210 0.526066540 0.615599520 0.589646930 0.209058560 0.833767350 0.178134790 0.541411370 0.583988370 0.177096220 0.215891850 0.861990730 0.589554770 0.044087460 0.592956360 0.595279090 0.742723680 0.833942480 0.177029730 0.041003080 0.583813310 0.178468430 0.714758510 0.012285700 0.593619130 0.151041080 0.932997070 0.174847240 0.601619400 0.182657480 0.173431530 0.155855710 0.262000460 0.593569190 0.106546180 0.046167420 0.626820890 0.722989210 0.932826430 0.173557760 0.101302870 0.183377550 0.175173110 0.654566270 0.945304650 0.621189780 0.525865260 0.513597450 0.593972530 0.150785750 0.432930720 0.174502410 0.601362040 0.682903820 0.173577320 0.155640720 0.762562240 0.593547130 0.105102910 0.432809510 0.173521990 0.101232730 0.683126080 0.175068920 0.654641010 0.451469950 0.737078010 0.643014360 0.464679710 0.685863340 0.633828880 0.800767300 0.675402920 0.721417750 0.348080980 0.681319860 0.388560690 0.553431620 0.680677620 0.875895660 0.144048870 0.667484010 0.556386940 0.428184790 0.791863980 0.665485440 0.564118740 0.744647980 0.524353060 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) 0.84846536 0.30719850 0.06297345 0.84892915 0.38516798 0.44449691 0.09832680 0.30708985 0.19289518 0.09869312 0.38318443 0.31789789 0.85634081 0.54153700 0.43651580 0.10318957 0.53732496 0.30698702 0.84821436 0.45841069 0.06578341 0.84481642 0.22932633 0.44210533 0.09911089 0.45833055 0.19261747 0.09474379 0.22863318 0.31400646 0.34671397 0.65623946 0.52194409 0.84864811 0.30772350 0.56452858 0.84923419 0.38372374 0.93894255 0.09851422 0.30829216 0.69382148 0.09962177 0.38652707 0.81249031 0.85108173 0.53699780 0.94980710 0.10019797 0.54119741 0.82197411 0.85044316 0.46410806 0.56181797 0.84481545 0.22857421 0.94270074 0.09977646 0.46500156 0.69192265 0.09487609 0.22951922 0.81498972 0.34834796 0.30718561 0.06305499 0.34920250 0.38471695 0.44398035 0.59846684 0.30723210 0.19276106 0.59934904 0.38338119 0.31774639 0.35295366 0.53907390 0.43397114 0.60565925 0.53939906 0.30998198 0.35090543 0.45824858 0.06694874 0.34476840 0.22910534 0.44203694 0.60054874 0.45949416 0.19570886 0.59482225 0.22874642 0.31392373 0.34827056 0.30744355 0.56446957 0.34966716 0.38375892 0.93928775 0.59841590 0.30793326 0.69337485 0.59942787 0.38586283 0.81230311 0.35013848 0.53676240 0.95141570 0.59857118 0.53995337 0.82213056 0.35005072 0.46315714 0.56241108 0.34480493 0.22857195 0.94280682 0.60033862 0.46414546 0.69173648 0.59476625 0.22933405 0.81494014 0.60051316 0.65998830 0.74119289 0.34508027 0.59163262 0.52356534 0.11224676 0.58957565 0.21108738 0.33385431 0.17781587 0.54107361 0.08368560 0.17696648 0.21603230 0.36170694 0.58901380 0.04629897 0.11605385 0.59612863 0.76066204 0.33378263 0.17701679 0.04107510 0.08399277 0.17873746 0.71456028 0.85451061 0.59399821 0.52606654 0.61559952 0.58964693 0.20905856 0.83376735 0.17813479 0.54141137 0.58398837 0.17709622 0.21589185 0.86199073 0.58955477 0.04408746 0.59295636 0.59527909 0.74272368 0.83394248 0.17702973 0.04100308 0.58381331 0.17846843 0.71475851 0.01228570 0.59361913 0.15104108 0.93299707 0.17484724 0.60161940 0.18265748 0.17343153 0.15585571 0.26200046 0.59356919 0.10654618 0.04616742 0.62682089 0.72298921 0.93282643 0.17355776 0.10130287 0.18337755 0.17517311 0.65456627 0.94530465 0.62118978 0.52586526 0.51359745 0.59397253 0.15078575 0.43293072 0.17450241 0.60136204 0.68290382 0.17357732 0.15564072 0.76256224 0.59354713 0.10510291 0.43280951 0.17352199 0.10123273 0.68312608 0.17506892 0.65464101 0.45146995 0.73707801 0.64301436 0.46467971 0.68586334 0.63382888 0.80076730 0.67540292 0.72141775 0.34808098 0.68131986 0.38856069 0.55343162 0.68067762 0.87589566 0.14404887 0.66748401 0.55638694 0.42818479 0.79186398 0.66548544 0.56411874 0.74464798 0.52435306 position of ions in cartesian coordinates (Angst): 6.50187490 7.78017065 0.68245965 6.50542897 9.75484130 4.81712858 0.75348810 7.77741896 2.09045522 0.75629525 9.70460551 3.44514209 6.56222526 13.71507437 4.73063522 0.79075199 13.60839940 3.32689815 6.49995146 11.60980082 0.71291192 6.47391271 5.80796450 4.79121041 0.75949666 11.60777118 2.08744560 0.72603114 5.79040964 3.40296965 2.65690382 16.62005181 5.65644381 6.50327533 7.79346691 6.11794300 6.50776652 9.71826418 10.17556454 0.75492432 7.80786890 7.51912377 0.76341159 9.78926188 8.80516874 6.52192441 13.60011368 10.29330649 0.76782706 13.70647385 8.90794714 6.51703098 11.75409355 6.08856741 6.47390527 5.78891616 10.21629302 0.76459699 11.77672251 7.49854566 0.72704497 5.81284967 8.83225549 2.66942525 7.77984420 0.68334332 2.67597368 9.74341842 4.81153049 4.58611124 7.78102161 2.08900173 4.59287163 9.70958869 3.44350024 2.70471919 13.65269341 4.70305808 4.64122740 13.66092847 3.35935531 2.68902340 11.60569519 0.72554090 2.64199473 5.80236766 4.79046925 4.60206505 11.63724099 2.12094780 4.55818238 5.79327758 3.40207308 2.66883213 7.78637684 6.11730349 2.67953441 9.71915516 10.17930556 4.58572088 7.79877933 7.51428353 4.59347571 9.77243921 8.80314000 2.68314619 13.59415189 10.31073931 4.58691081 13.67496704 8.90964263 2.68247367 11.73001036 6.09499510 2.64227466 5.78885892 10.21744264 4.60045488 11.75504075 7.49652809 4.55775325 5.80816002 8.83171818 4.60179240 16.71499568 8.03250006 2.64438462 14.98380606 5.67401372 0.86015815 14.93171083 2.28760882 2.55835896 4.50340029 5.86375539 0.64129112 4.48188847 2.34119820 2.77179645 14.91748130 0.50175398 0.88933226 15.09767291 8.24349230 2.55780967 4.48316263 0.44514154 0.64364500 4.52674066 7.74387554 6.54820026 15.04371747 5.70111987 4.71740068 14.93351608 2.26562197 6.38924258 4.51147732 5.86741578 4.47516128 4.48517429 2.33967611 6.60552116 14.93118202 0.47778727 4.54388388 15.07615729 8.04908963 6.39058462 4.48349035 0.44436104 4.47381978 4.51992715 7.74602381 0.09414655 15.03411681 1.63687145 7.14964985 4.42821617 6.51990586 1.39972253 4.39236162 1.68904885 2.00773573 15.03285202 1.15466865 0.35378556 15.87499122 7.83522205 7.14834222 4.39555854 1.09784554 1.40524050 4.43646922 7.09370486 7.24396406 15.73237661 5.69893855 3.93574862 15.04306709 1.63410438 3.31759140 4.41948294 6.51711678 5.23316026 4.39605392 1.68671895 5.84359070 15.03229332 1.13902756 3.31666256 4.39465262 1.09708542 5.23486346 4.43383048 7.09451483 3.45965937 18.66738510 6.96851380 3.56088709 17.37031212 6.86896837 6.13635990 17.10538943 7.81819173 2.66737936 17.25524304 4.21093322 4.24100185 17.23897754 9.49230900 1.10386090 16.90483353 6.02970993 3.28122286 20.05490553 7.21203874 4.32289832 18.85910367 5.68255044 -------------------------------------------------------------------------------------------------------- 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 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2357 Maximum index for augmentation-charges 4210 (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) : 0.2092547E+04 (-0.1160830E+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 = 22688.45932352 -Hartree energ DENC = -36870.07950424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78660478 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02639577 eigenvalues EBANDS = -535.73341657 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2092.54675616 eV energy without entropy = 2092.52036038 energy(sigma->0) = 2092.53795756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2230233E+04 (-0.2138402E+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 = 22688.45932352 -Hartree energ DENC = -36870.07950424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78660478 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00187356 eigenvalues EBANDS = -2765.93812653 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.68622314 eV energy without entropy = -137.68434958 energy(sigma->0) = -137.68559862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3265406E+03 (-0.3228725E+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 = 22688.45932352 -Hartree energ DENC = -36870.07950424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78660478 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02798073 eigenvalues EBANDS = -3092.45261536 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.22681914 eV energy without entropy = -464.19883841 energy(sigma->0) = -464.21749223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1252398E+02 (-0.1247364E+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 = 22688.45932352 -Hartree energ DENC = -36870.07950424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78660478 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02801450 eigenvalues EBANDS = -3104.97656210 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.75079966 eV energy without entropy = -476.72278515 energy(sigma->0) = -476.74146149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.5000162E+00 (-0.4997091E+00) number of electron 325.9999823 magnetization augmentation part 12.2775975 magnetization Broyden mixing: rms(total) = 0.43242E+01 rms(broyden)= 0.43212E+01 rms(prec ) = 0.45195E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -36870.07950424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78660478 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02806788 eigenvalues EBANDS = -3105.47652488 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.25081581 eV energy without entropy = -477.22274793 energy(sigma->0) = -477.24145985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3063454E+02 (-0.1466606E+02) number of electron 325.9999895 magnetization augmentation part 8.6032126 magnetization Broyden mixing: rms(total) = 0.33451E+01 rms(broyden)= 0.33405E+01 rms(prec ) = 0.35270E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6942 0.6942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37263.05623882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.61401454 PAW double counting = 20005.11450229 -19336.51970881 entropy T*S EENTRO = 0.02336490 eigenvalues EBANDS = -2702.13340322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.61627139 eV energy without entropy = -446.63963628 energy(sigma->0) = -446.62405969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3315577E+01 (-0.8727276E+01) number of electron 325.9999844 magnetization augmentation part 9.4734547 magnetization Broyden mixing: rms(total) = 0.18619E+01 rms(broyden)= 0.18566E+01 rms(prec ) = 0.19722E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8460 1.2041 0.4880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37293.00778948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.01548690 PAW double counting = 25041.21740388 -24371.22127721 entropy T*S EENTRO = -0.02686607 eigenvalues EBANDS = -2677.25000414 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.93184840 eV energy without entropy = -449.90498232 energy(sigma->0) = -449.92289304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.6082238E+01 (-0.8242174E+00) number of electron 325.9999846 magnetization augmentation part 9.5112439 magnetization Broyden mixing: rms(total) = 0.11237E+01 rms(broyden)= 0.11232E+01 rms(prec ) = 0.12287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 0.5614 0.9595 2.0674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37328.85127803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.48331674 PAW double counting = 30125.96373432 -29456.79300817 entropy T*S EENTRO = 0.01796947 eigenvalues EBANDS = -2639.01154213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.84961008 eV energy without entropy = -443.86757954 energy(sigma->0) = -443.85559990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8529414E+01 (-0.4636411E+01) number of electron 325.9999887 magnetization augmentation part 7.3540904 magnetization Broyden mixing: rms(total) = 0.35568E+01 rms(broyden)= 0.35537E+01 rms(prec ) = 0.40713E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8998 1.9809 0.9878 0.5307 0.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37340.97080849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26399379 PAW double counting = 35584.85141834 -34916.74189235 entropy T*S EENTRO = -0.01567712 eigenvalues EBANDS = -2640.10725559 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.37902369 eV energy without entropy = -452.36334657 energy(sigma->0) = -452.37379799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.8313995E+01 (-0.1722587E+01) number of electron 325.9999868 magnetization augmentation part 8.9018866 magnetization Broyden mixing: rms(total) = 0.10316E+01 rms(broyden)= 0.10205E+01 rms(prec ) = 0.10900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7930 1.9725 1.0045 0.5289 0.2296 0.2296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37345.94919375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.96813325 PAW double counting = 35006.68008361 -34338.00755412 entropy T*S EENTRO = 0.05708634 eigenvalues EBANDS = -2626.15478207 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.06502901 eV energy without entropy = -444.12211536 energy(sigma->0) = -444.08405779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.9945185E-01 (-0.7141316E+00) number of electron 325.9999848 magnetization augmentation part 8.8223486 magnetization Broyden mixing: rms(total) = 0.13321E+01 rms(broyden)= 0.13215E+01 rms(prec ) = 0.14140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6883 1.9481 1.0142 0.5242 0.2795 0.2795 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37345.00270363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.14534965 PAW double counting = 35060.02905602 -34391.27791493 entropy T*S EENTRO = 0.08094859 eigenvalues EBANDS = -2627.28151060 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96557716 eV energy without entropy = -444.04652575 energy(sigma->0) = -443.99256003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.5937155E+00 (-0.3827321E+00) number of electron 325.9999866 magnetization augmentation part 8.9623937 magnetization Broyden mixing: rms(total) = 0.75839E+00 rms(broyden)= 0.74926E+00 rms(prec ) = 0.80119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7378 1.9612 0.9282 0.7273 0.7273 0.5137 0.2121 0.0946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37347.19987654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.19953223 PAW double counting = 35047.97068201 -34379.11244001 entropy T*S EENTRO = -0.02519228 eigenvalues EBANDS = -2624.54576477 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.37186163 eV energy without entropy = -443.34666935 energy(sigma->0) = -443.36346421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3998607E+00 (-0.4465026E-01) number of electron 325.9999858 magnetization augmentation part 8.9598165 magnetization Broyden mixing: rms(total) = 0.51646E+00 rms(broyden)= 0.51539E+00 rms(prec ) = 0.56862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8371 1.9350 1.2446 1.2446 0.9907 0.4814 0.4814 0.2257 0.0931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37354.36472369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54639744 PAW double counting = 35046.89825270 -34377.90638135 entropy T*S EENTRO = -0.07120741 eigenvalues EBANDS = -2617.41553632 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.97200090 eV energy without entropy = -442.90079349 energy(sigma->0) = -442.94826509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2374107E+00 (-0.6212484E+00) number of electron 325.9999851 magnetization augmentation part 9.5275329 magnetization Broyden mixing: rms(total) = 0.81724E+00 rms(broyden)= 0.81021E+00 rms(prec ) = 0.93043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7798 2.1251 1.1346 1.1346 0.7533 0.7533 0.4468 0.3503 0.2275 0.0931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37364.80907943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.88486309 PAW double counting = 34944.00653858 -34274.77213290 entropy T*S EENTRO = 0.04830131 eigenvalues EBANDS = -2607.90910000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.20941161 eV energy without entropy = -443.25771293 energy(sigma->0) = -443.22551205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.5380295E+00 (-0.1516709E+00) number of electron 325.9999853 magnetization augmentation part 9.1132805 magnetization Broyden mixing: rms(total) = 0.39339E+00 rms(broyden)= 0.38669E+00 rms(prec ) = 0.40847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8090 2.2140 1.1371 1.1371 1.1727 0.6613 0.6613 0.4968 0.2844 0.2325 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37360.91720730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16381424 PAW double counting = 35089.94655841 -34420.67567891 entropy T*S EENTRO = -0.04972451 eigenvalues EBANDS = -2611.48034179 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.67138214 eV energy without entropy = -442.62165763 energy(sigma->0) = -442.65480730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.3141210E-01 (-0.2833115E-01) number of electron 325.9999858 magnetization augmentation part 9.0744095 magnetization Broyden mixing: rms(total) = 0.23297E+00 rms(broyden)= 0.23125E+00 rms(prec ) = 0.25368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8674 2.2474 1.4807 1.4807 0.9118 0.9118 0.7037 0.7037 0.4536 0.3250 0.2298 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37358.18106831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15242867 PAW double counting = 35160.14146399 -34490.81671847 entropy T*S EENTRO = -0.06113895 eigenvalues EBANDS = -2614.27895889 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70279424 eV energy without entropy = -442.64165528 energy(sigma->0) = -442.68241458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1965614E-01 (-0.7182755E-02) number of electron 325.9999855 magnetization augmentation part 9.1117044 magnetization Broyden mixing: rms(total) = 0.23532E+00 rms(broyden)= 0.23518E+00 rms(prec ) = 0.25314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8486 2.3954 1.5847 1.2662 0.9051 0.9051 0.7236 0.7236 0.5578 0.4811 0.3172 0.2300 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37358.53254919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21922221 PAW double counting = 35127.15420614 -34457.75628062 entropy T*S EENTRO = -0.05568934 eigenvalues EBANDS = -2614.09255732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.72245038 eV energy without entropy = -442.66676104 energy(sigma->0) = -442.70388726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.1299857E-01 (-0.1319472E-01) number of electron 325.9999858 magnetization augmentation part 9.1876254 magnetization Broyden mixing: rms(total) = 0.53752E-01 rms(broyden)= 0.46056E-01 rms(prec ) = 0.52334E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8289 2.4342 1.5462 1.5462 0.9120 0.9120 0.6686 0.6686 0.5379 0.5379 0.3614 0.3274 0.2300 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37359.35721877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25887782 PAW double counting = 35107.82795740 -34438.39538842 entropy T*S EENTRO = -0.04990920 eigenvalues EBANDS = -2613.33496836 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.70945180 eV energy without entropy = -442.65954260 energy(sigma->0) = -442.69281540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2165405E-01 (-0.8357260E-03) number of electron 325.9999858 magnetization augmentation part 9.1758317 magnetization Broyden mixing: rms(total) = 0.24506E-01 rms(broyden)= 0.24453E-01 rms(prec ) = 0.27980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8926 2.5417 1.7987 1.7987 0.9589 0.9589 0.7884 0.7884 0.6331 0.6331 0.4831 0.4711 0.3190 0.2300 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37359.41337570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27027945 PAW double counting = 35111.36192385 -34441.92798850 entropy T*S EENTRO = -0.05012562 eigenvalues EBANDS = -2613.31301707 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.73110586 eV energy without entropy = -442.68098023 energy(sigma->0) = -442.71439731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.3539475E-02 (-0.2141564E-03) number of electron 325.9999857 magnetization augmentation part 9.1677512 magnetization Broyden mixing: rms(total) = 0.19336E-01 rms(broyden)= 0.19301E-01 rms(prec ) = 0.21797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9172 2.5452 2.2111 1.3907 1.3907 0.9561 0.9561 0.6361 0.6361 0.7022 0.6665 0.5696 0.4552 0.3192 0.2300 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37359.70577410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31928736 PAW double counting = 35109.66459058 -34440.23013651 entropy T*S EENTRO = -0.05085360 eigenvalues EBANDS = -2613.07295679 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.73464533 eV energy without entropy = -442.68379173 energy(sigma->0) = -442.71769413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2520239E-02 (-0.2950974E-03) number of electron 325.9999858 magnetization augmentation part 9.1671047 magnetization Broyden mixing: rms(total) = 0.21949E-01 rms(broyden)= 0.21576E-01 rms(prec ) = 0.23682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9091 2.5847 2.2629 1.3356 1.3356 0.9809 0.9809 0.8679 0.6255 0.6255 0.6554 0.6554 0.5275 0.4662 0.3190 0.2300 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37359.18107022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31372416 PAW double counting = 35096.65609012 -34427.21334027 entropy T*S EENTRO = -0.04844035 eigenvalues EBANDS = -2613.60532674 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.73716557 eV energy without entropy = -442.68872522 energy(sigma->0) = -442.72101879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1421458E-02 (-0.6143729E-04) number of electron 325.9999858 magnetization augmentation part 9.1686586 magnetization Broyden mixing: rms(total) = 0.10088E-01 rms(broyden)= 0.10060E-01 rms(prec ) = 0.11544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9731 2.6813 2.3256 1.6252 1.6252 1.0177 1.0177 0.9400 0.9400 0.7263 0.7263 0.6310 0.6310 0.5528 0.4601 0.3191 0.2300 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37358.88192267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31185986 PAW double counting = 35089.74083210 -34420.29873397 entropy T*S EENTRO = -0.04907142 eigenvalues EBANDS = -2613.90274865 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.73858703 eV energy without entropy = -442.68951561 energy(sigma->0) = -442.72222989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2327273E-02 (-0.4367947E-04) number of electron 325.9999858 magnetization augmentation part 9.1678758 magnetization Broyden mixing: rms(total) = 0.53286E-02 rms(broyden)= 0.52466E-02 rms(prec ) = 0.62859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0139 3.2286 2.5564 1.9915 1.2539 1.2539 0.9211 0.9211 0.8558 0.8558 0.7533 0.7533 0.6287 0.6287 0.5456 0.4609 0.3191 0.2300 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37358.49047847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31273666 PAW double counting = 35085.98745774 -34416.54868209 entropy T*S EENTRO = -0.04942356 eigenvalues EBANDS = -2614.29372231 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.74091430 eV energy without entropy = -442.69149074 energy(sigma->0) = -442.72443978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1949254E-02 (-0.4247929E-04) number of electron 325.9999858 magnetization augmentation part 9.1676515 magnetization Broyden mixing: rms(total) = 0.92174E-02 rms(broyden)= 0.91394E-02 rms(prec ) = 0.97966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0602 3.5099 2.7182 2.2278 1.2359 1.2359 1.2754 0.9491 0.9491 0.6374 0.6374 0.8800 0.7412 0.7412 0.7515 0.5511 0.4607 0.3191 0.2300 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37358.14714986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31223926 PAW double counting = 35084.38281371 -34414.94752393 entropy T*S EENTRO = -0.04966084 eigenvalues EBANDS = -2614.63477962 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.74286355 eV energy without entropy = -442.69320271 energy(sigma->0) = -442.72630994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.8818714E-03 (-0.3263286E-04) number of electron 325.9999858 magnetization augmentation part 9.1708904 magnetization Broyden mixing: rms(total) = 0.33892E-02 rms(broyden)= 0.33175E-02 rms(prec ) = 0.37536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0992 4.1832 2.7571 2.4122 1.4846 1.4846 1.0659 1.0659 0.9321 0.9321 0.6351 0.6351 0.7247 0.7247 0.6475 0.6475 0.5489 0.4608 0.3191 0.2300 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37357.85568076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30656951 PAW double counting = 35084.89804014 -34415.46282847 entropy T*S EENTRO = -0.04917181 eigenvalues EBANDS = -2614.92187177 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.74374543 eV energy without entropy = -442.69457362 energy(sigma->0) = -442.72735482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1528 total energy-change (2. order) :-0.4301211E-03 (-0.8333103E-05) number of electron 325.9999858 magnetization augmentation part 9.1702230 magnetization Broyden mixing: rms(total) = 0.52783E-02 rms(broyden)= 0.52545E-02 rms(prec ) = 0.56078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1084 4.4635 2.5196 2.5196 1.5764 1.5764 1.0097 1.0097 0.9230 0.9230 0.8625 0.8625 0.6336 0.6336 0.0930 0.2300 0.3191 0.7404 0.7404 0.4608 0.5518 0.6270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37357.77456876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30923030 PAW double counting = 35087.55328854 -34418.12024879 entropy T*S EENTRO = -0.04949127 eigenvalues EBANDS = -2615.00358330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.74417555 eV energy without entropy = -442.69468427 energy(sigma->0) = -442.72767846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) :-0.1247426E-03 (-0.6457615E-05) number of electron 325.9999858 magnetization augmentation part 9.1697860 magnetization Broyden mixing: rms(total) = 0.15728E-02 rms(broyden)= 0.15266E-02 rms(prec ) = 0.16975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 4.9524 2.6673 2.6673 1.7909 1.7909 1.2650 1.1041 1.1041 0.9288 0.9288 0.7366 0.7366 0.6351 0.6351 0.7305 0.7305 0.0930 0.2300 0.3191 0.4608 0.5528 0.6092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37357.74772789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31136936 PAW double counting = 35089.82408120 -34420.39141555 entropy T*S EENTRO = -0.04927060 eigenvalues EBANDS = -2615.03253454 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.74430029 eV energy without entropy = -442.69502969 energy(sigma->0) = -442.72787676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1360 total energy-change (2. order) :-0.2405233E-03 (-0.3241328E-05) number of electron 325.9999858 magnetization augmentation part 9.1699833 magnetization Broyden mixing: rms(total) = 0.15681E-02 rms(broyden)= 0.15568E-02 rms(prec ) = 0.17426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1931 5.9069 2.7070 2.7070 1.6175 1.6175 1.5063 1.0576 1.0576 0.9496 0.9496 0.7944 0.7944 0.0930 0.2300 0.6341 0.6341 0.3191 0.7559 0.7559 0.4608 0.5518 0.6708 0.6708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37357.66080200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31162042 PAW double counting = 35091.95754532 -34422.52475032 entropy T*S EENTRO = -0.04934252 eigenvalues EBANDS = -2615.12000945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.74454081 eV energy without entropy = -442.69519829 energy(sigma->0) = -442.72809331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6276612E-04 (-0.1002925E-05) number of electron 325.9999858 magnetization augmentation part 9.1698667 magnetization Broyden mixing: rms(total) = 0.22794E-02 rms(broyden)= 0.22722E-02 rms(prec ) = 0.24354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2575 6.6443 2.7349 2.7349 2.3400 1.3241 1.3241 1.3572 1.3572 0.9257 0.9257 1.0294 1.0294 0.0930 0.2300 0.6350 0.6350 0.7497 0.7497 0.3191 0.7140 0.7140 0.4608 0.5538 0.5985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37357.61679621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31113524 PAW double counting = 35091.82426727 -34422.39157172 entropy T*S EENTRO = -0.04925324 eigenvalues EBANDS = -2615.16358266 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.74460358 eV energy without entropy = -442.69535034 energy(sigma->0) = -442.72818583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.4143711E-04 (-0.1577155E-05) number of electron 325.9999858 magnetization augmentation part 9.1701787 magnetization Broyden mixing: rms(total) = 0.16478E-02 rms(broyden)= 0.16446E-02 rms(prec ) = 0.18628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2602 6.8364 2.8506 2.8506 2.5297 1.5204 1.5204 1.1092 1.1092 1.0908 1.0908 0.9249 0.9249 0.0930 0.2300 0.6345 0.6345 0.7495 0.7495 0.3191 0.7040 0.7040 0.7167 0.4608 0.5537 0.5973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37357.56763998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30998628 PAW double counting = 35090.70795259 -34421.27465603 entropy T*S EENTRO = -0.04936528 eigenvalues EBANDS = -2615.21212033 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.74464502 eV energy without entropy = -442.69527973 energy(sigma->0) = -442.72818992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2243113E-04 (-0.1231557E-05) number of electron 325.9999858 magnetization augmentation part 9.1694376 magnetization Broyden mixing: rms(total) = 0.71444E-03 rms(broyden)= 0.70052E-03 rms(prec ) = 0.74079E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 7.0771 2.8673 2.5628 2.5628 1.6151 1.6151 0.9838 0.9838 1.1559 1.1559 0.9335 0.9335 0.9352 0.9352 0.0930 0.2300 0.6348 0.6348 0.3191 0.7201 0.7201 0.7236 0.7236 0.4608 0.5536 0.6009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37357.54282322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31030183 PAW double counting = 35090.98815031 -34421.55488584 entropy T*S EENTRO = -0.04938999 eigenvalues EBANDS = -2615.23721827 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.74466745 eV energy without entropy = -442.69527746 energy(sigma->0) = -442.72820412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.8270676E-05 (-0.4594669E-06) number of electron 325.9999858 magnetization augmentation part 9.1694376 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22688.45932352 -Hartree energ DENC = -37357.53626280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31025328 PAW double counting = 35091.21672310 -34421.78352149 entropy T*S EENTRO = -0.04942123 eigenvalues EBANDS = -2615.24364431 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.74467572 eV energy without entropy = -442.69525449 energy(sigma->0) = -442.72820198 -------------------------------------------------------------------------------------------------------- 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 -89.8509 2 -89.8881 3 -89.8504 4 -89.8630 5 -90.0137 6 -89.9997 7 -89.7237 8 -90.1866 9 -89.7373 10 -90.1794 11 -90.6808 12 -89.8229 13 -89.8704 14 -89.8332 15 -89.9214 16 -90.0001 17 -89.9929 18 -89.8505 19 -90.1740 20 -89.8386 21 -90.1830 22 -89.8487 23 -89.8985 24 -89.8497 25 -89.8498 26 -90.1416 27 -90.0308 28 -89.7103 29 -90.1893 30 -89.7377 31 -90.1817 32 -89.8261 33 -89.8703 34 -89.8313 35 -89.9163 36 -89.9904 37 -90.1881 38 -89.8831 39 -90.1734 40 -89.8947 41 -90.1856 42 -90.6140 43 -76.9138 44 -76.8326 45 -76.9584 46 -76.9610 47 -76.7612 48 -76.8469 49 -76.9597 50 -76.9585 51 -76.6226 52 -76.8534 53 -76.9542 54 -76.9598 55 -76.7820 56 -76.7943 57 -76.9609 58 -76.9555 59 -40.0292 60 -40.2601 61 -40.2923 62 -39.9445 63 -40.2737 64 -40.2887 65 -40.2621 66 -40.4761 67 -40.0012 68 -40.2686 69 -40.2884 70 -39.9273 71 -40.2901 72 -40.2585 73 -36.4270 74 -68.9276 75 -80.9158 76 -80.7324 77 -80.6473 78 -80.8136 79 -77.2150 80 -78.3459 E-fermi : -0.8736 XC(G=0): -5.5446 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3061 2.00000 2 -25.2632 2.00000 3 -24.6815 2.00000 4 -24.6529 2.00000 5 -21.6976 2.00000 6 -21.6542 2.00000 7 -21.6321 2.00000 8 -21.4856 2.00000 9 -21.1669 2.00000 10 -21.1667 2.00000 11 -21.1643 2.00000 12 -21.1600 2.00000 13 -21.0870 2.00000 14 -21.0711 2.00000 15 -20.9953 2.00000 16 -20.9840 2.00000 17 -20.9102 2.00000 18 -20.8073 2.00000 19 -20.7277 2.00000 20 -20.6668 2.00000 21 -20.4599 2.00000 22 -20.1207 2.00000 23 -16.0677 2.00000 24 -12.3769 2.00000 25 -11.7076 2.00000 26 -11.3895 2.00000 27 -11.3038 2.00000 28 -11.0152 2.00000 29 -10.9805 2.00000 30 -10.7522 2.00000 31 -10.6607 2.00000 32 -10.6067 2.00000 33 -10.4936 2.00000 34 -10.3657 2.00000 35 -10.3349 2.00000 36 -10.2432 2.00000 37 -10.2236 2.00000 38 -10.1304 2.00000 39 -10.0655 2.00000 40 -10.0518 2.00000 41 -9.7487 2.00000 42 -9.7209 2.00000 43 -9.6546 2.00000 44 -9.6452 2.00000 45 -9.6014 2.00000 46 -9.4612 2.00000 47 -9.4092 2.00000 48 -9.1469 2.00000 49 -9.1032 2.00000 50 -8.9146 2.00000 51 -8.8793 2.00000 52 -8.7382 2.00000 53 -8.6914 2.00000 54 -8.5368 2.00000 55 -8.3711 2.00000 56 -8.1655 2.00000 57 -8.1339 2.00000 58 -8.0151 2.00000 59 -7.8395 2.00000 60 -7.8084 2.00000 61 -7.7148 2.00000 62 -7.6355 2.00000 63 -7.6295 2.00000 64 -7.5612 2.00000 65 -7.2007 2.00000 66 -7.1246 2.00000 67 -7.1083 2.00000 68 -7.0679 2.00000 69 -7.0008 2.00000 70 -6.9567 2.00000 71 -6.9500 2.00000 72 -6.8841 2.00000 73 -6.8355 2.00000 74 -6.7532 2.00000 75 -6.7118 2.00000 76 -6.6301 2.00000 77 -6.5434 2.00000 78 -6.3993 2.00000 79 -6.3449 2.00000 80 -6.2523 2.00000 81 -6.0256 2.00000 82 -5.9207 2.00000 83 -5.8673 2.00000 84 -5.8248 2.00000 85 -5.7759 2.00000 86 -5.7218 2.00000 87 -5.7087 2.00000 88 -5.6674 2.00000 89 -5.6184 2.00000 90 -5.5568 2.00000 91 -5.4405 2.00000 92 -5.4138 2.00000 93 -5.2771 2.00000 94 -5.2554 2.00000 95 -5.1236 2.00000 96 -5.0544 2.00000 97 -5.0154 2.00000 98 -4.9903 2.00000 99 -4.9832 2.00000 100 -4.9646 2.00000 101 -4.9014 2.00000 102 -4.8376 2.00000 103 -4.8159 2.00000 104 -4.7413 2.00000 105 -4.7103 2.00000 106 -4.6918 2.00000 107 -4.6501 2.00000 108 -4.6328 2.00000 109 -4.6076 2.00000 110 -4.5986 2.00000 111 -4.5654 2.00000 112 -4.5149 2.00000 113 -4.4735 2.00000 114 -4.4215 2.00000 115 -4.3936 2.00000 116 -4.3771 2.00000 117 -4.2323 2.00000 118 -4.1720 2.00000 119 -4.1645 2.00000 120 -4.1132 2.00000 121 -4.0993 2.00000 122 -4.0771 2.00000 123 -3.8296 2.00000 124 -3.7544 2.00000 125 -3.7409 2.00000 126 -3.7255 2.00000 127 -3.6603 2.00000 128 -3.6021 2.00000 129 -3.5597 2.00000 130 -3.5198 2.00000 131 -3.4969 2.00000 132 -3.4751 2.00000 133 -3.4727 2.00000 134 -3.2099 2.00000 135 -3.1727 2.00000 136 -2.7550 2.00000 137 -2.6669 2.00000 138 -2.6467 2.00000 139 -2.5611 2.00000 140 -2.4631 2.00000 141 -2.3466 2.00000 142 -2.3438 2.00000 143 -2.3407 2.00000 144 -2.3094 2.00000 145 -2.2583 2.00000 146 -2.2487 2.00000 147 -2.2385 2.00000 148 -2.2338 2.00000 149 -2.1797 2.00000 150 -2.1239 2.00000 151 -2.0943 2.00000 152 -1.9758 2.00000 153 -1.9537 2.00000 154 -1.8535 2.00000 155 -1.7742 2.00000 156 -1.6943 2.00000 157 -1.6474 2.00000 158 -1.4427 2.00043 159 -1.2065 2.04025 160 -1.0925 2.06471 161 -0.9841 1.79531 162 -0.9502 1.59831 163 -0.8594 0.88046 164 -0.6616 -0.06059 165 0.2918 -0.00000 166 0.6187 -0.00000 167 0.6272 -0.00000 168 0.6875 -0.00000 169 0.6905 -0.00000 170 0.6936 -0.00000 171 0.8653 -0.00000 172 0.8975 -0.00000 173 0.9462 -0.00000 174 0.9756 -0.00000 175 1.0363 -0.00000 176 1.1895 -0.00000 177 1.2123 -0.00000 178 1.3620 -0.00000 179 1.5180 -0.00000 180 1.5904 -0.00000 181 1.6829 -0.00000 182 1.6894 -0.00000 183 2.0512 -0.00000 184 2.0624 -0.00000 185 2.1271 -0.00000 186 2.2081 -0.00000 187 2.2101 -0.00000 188 2.2604 -0.00000 189 2.3916 -0.00000 190 2.4137 -0.00000 191 2.4453 -0.00000 192 2.4672 -0.00000 193 2.5022 -0.00000 194 2.5192 -0.00000 195 2.5569 -0.00000 196 2.7917 -0.00000 197 2.8005 -0.00000 198 2.8697 -0.00000 199 2.9729 -0.00000 200 3.1338 -0.00000 201 3.1589 -0.00000 202 3.1692 -0.00000 203 3.1761 -0.00000 204 3.1896 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.3025 2.00000 2 -25.2654 2.00000 3 -24.6816 2.00000 4 -24.6518 2.00000 5 -21.5404 2.00000 6 -21.5390 2.00000 7 -21.5072 2.00000 8 -21.5058 2.00000 9 -21.4851 2.00000 10 -21.4683 2.00000 11 -21.4446 2.00000 12 -21.0812 2.00000 13 -20.9899 2.00000 14 -20.9105 2.00000 15 -20.8482 2.00000 16 -20.8461 2.00000 17 -20.8084 2.00000 18 -20.8064 2.00000 19 -20.8057 2.00000 20 -20.6230 2.00000 21 -20.6199 2.00000 22 -20.1200 2.00000 23 -16.0670 2.00000 24 -11.8521 2.00000 25 -11.8430 2.00000 26 -11.2512 2.00000 27 -11.2240 2.00000 28 -11.0480 2.00000 29 -10.9687 2.00000 30 -10.8498 2.00000 31 -10.8402 2.00000 32 -10.8001 2.00000 33 -10.7075 2.00000 34 -10.6103 2.00000 35 -10.5704 2.00000 36 -10.3838 2.00000 37 -10.3315 2.00000 38 -10.3223 2.00000 39 -10.2958 2.00000 40 -9.8406 2.00000 41 -9.7967 2.00000 42 -9.7536 2.00000 43 -9.6297 2.00000 44 -9.6066 2.00000 45 -9.5263 2.00000 46 -9.4571 2.00000 47 -9.4150 2.00000 48 -9.3802 2.00000 49 -9.3774 2.00000 50 -8.7844 2.00000 51 -8.7003 2.00000 52 -8.6928 2.00000 53 -8.4756 2.00000 54 -8.4649 2.00000 55 -8.3942 2.00000 56 -8.2876 2.00000 57 -8.1160 2.00000 58 -8.0148 2.00000 59 -7.8639 2.00000 60 -7.5506 2.00000 61 -7.5330 2.00000 62 -7.5028 2.00000 63 -7.4625 2.00000 64 -7.3976 2.00000 65 -7.3741 2.00000 66 -7.2252 2.00000 67 -7.0554 2.00000 68 -6.9683 2.00000 69 -6.9006 2.00000 70 -6.8823 2.00000 71 -6.7049 2.00000 72 -6.6693 2.00000 73 -6.5524 2.00000 74 -6.4833 2.00000 75 -6.3904 2.00000 76 -6.1343 2.00000 77 -6.0809 2.00000 78 -6.0134 2.00000 79 -5.9630 2.00000 80 -5.9263 2.00000 81 -5.9069 2.00000 82 -5.8579 2.00000 83 -5.8296 2.00000 84 -5.7790 2.00000 85 -5.6836 2.00000 86 -5.6476 2.00000 87 -5.5822 2.00000 88 -5.4650 2.00000 89 -5.4467 2.00000 90 -5.4351 2.00000 91 -5.3658 2.00000 92 -5.3532 2.00000 93 -5.3390 2.00000 94 -5.3121 2.00000 95 -5.2189 2.00000 96 -5.2008 2.00000 97 -5.1370 2.00000 98 -5.0845 2.00000 99 -5.0412 2.00000 100 -5.0172 2.00000 101 -4.9729 2.00000 102 -4.9453 2.00000 103 -4.9361 2.00000 104 -4.9032 2.00000 105 -4.8823 2.00000 106 -4.8245 2.00000 107 -4.7060 2.00000 108 -4.6850 2.00000 109 -4.6174 2.00000 110 -4.6013 2.00000 111 -4.5832 2.00000 112 -4.5385 2.00000 113 -4.5125 2.00000 114 -4.4618 2.00000 115 -4.4153 2.00000 116 -4.3337 2.00000 117 -4.3083 2.00000 118 -4.2645 2.00000 119 -4.2331 2.00000 120 -4.1095 2.00000 121 -4.0913 2.00000 122 -3.9881 2.00000 123 -3.9712 2.00000 124 -3.9358 2.00000 125 -3.9217 2.00000 126 -3.8478 2.00000 127 -3.8396 2.00000 128 -3.6983 2.00000 129 -3.6734 2.00000 130 -3.5964 2.00000 131 -3.4617 2.00000 132 -3.4349 2.00000 133 -3.3767 2.00000 134 -3.3549 2.00000 135 -3.2782 2.00000 136 -3.2601 2.00000 137 -3.1148 2.00000 138 -3.1047 2.00000 139 -3.0933 2.00000 140 -3.0472 2.00000 141 -2.9335 2.00000 142 -2.8967 2.00000 143 -2.7506 2.00000 144 -2.6702 2.00000 145 -2.6498 2.00000 146 -2.3397 2.00000 147 -2.3332 2.00000 148 -2.2506 2.00000 149 -2.2376 2.00000 150 -2.2263 2.00000 151 -2.2011 2.00000 152 -2.1669 2.00000 153 -2.0462 2.00000 154 -2.0403 2.00000 155 -1.9451 2.00000 156 -1.9082 2.00000 157 -1.8800 2.00000 158 -1.8565 2.00000 159 -1.7411 2.00000 160 -1.7130 2.00000 161 -1.6689 2.00000 162 -1.0910 2.06393 163 -0.9622 1.67418 164 -0.8618 0.90047 165 0.3632 -0.00000 166 0.3736 -0.00000 167 0.8298 -0.00000 168 0.8318 -0.00000 169 1.5307 -0.00000 170 1.5469 -0.00000 171 1.5886 -0.00000 172 1.6062 -0.00000 173 1.6278 -0.00000 174 1.6481 -0.00000 175 1.7766 -0.00000 176 1.7882 -0.00000 177 1.9656 -0.00000 178 1.9834 -0.00000 179 2.1786 -0.00000 180 2.2000 -0.00000 181 2.2466 -0.00000 182 2.2509 -0.00000 183 2.3464 -0.00000 184 2.3583 -0.00000 185 2.3720 -0.00000 186 2.3826 -0.00000 187 2.3876 -0.00000 188 2.3981 -0.00000 189 2.5778 -0.00000 190 2.5936 -0.00000 191 2.6227 -0.00000 192 2.6650 -0.00000 193 2.7983 -0.00000 194 2.8231 -0.00000 195 3.3129 -0.00000 196 3.3198 -0.00000 197 3.4010 -0.00000 198 3.4119 -0.00000 199 3.4782 -0.00000 200 3.4805 -0.00000 201 3.5032 -0.00000 202 3.5134 -0.00000 203 3.5778 -0.00000 204 3.6245 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.3057 2.00000 2 -25.2627 2.00000 3 -24.6811 2.00000 4 -24.6524 2.00000 5 -21.6806 2.00000 6 -21.6720 2.00000 7 -21.6316 2.00000 8 -21.4852 2.00000 9 -21.1665 2.00000 10 -21.1658 2.00000 11 -21.1651 2.00000 12 -21.1601 2.00000 13 -21.0891 2.00000 14 -21.0717 2.00000 15 -20.9951 2.00000 16 -20.9831 2.00000 17 -20.9095 2.00000 18 -20.8046 2.00000 19 -20.7053 2.00000 20 -20.6875 2.00000 21 -20.4608 2.00000 22 -20.1201 2.00000 23 -16.0677 2.00000 24 -12.1255 2.00000 25 -12.1006 2.00000 26 -11.4917 2.00000 27 -11.4723 2.00000 28 -10.9018 2.00000 29 -10.8346 2.00000 30 -10.6000 2.00000 31 -10.5263 2.00000 32 -10.3530 2.00000 33 -10.3432 2.00000 34 -10.3129 2.00000 35 -10.2425 2.00000 36 -10.2077 2.00000 37 -10.1861 2.00000 38 -10.1524 2.00000 39 -10.1168 2.00000 40 -10.0705 2.00000 41 -10.0582 2.00000 42 -9.7702 2.00000 43 -9.7473 2.00000 44 -9.6765 2.00000 45 -9.6623 2.00000 46 -9.5333 2.00000 47 -9.4132 2.00000 48 -9.2910 2.00000 49 -9.2699 2.00000 50 -8.8973 2.00000 51 -8.8201 2.00000 52 -8.7882 2.00000 53 -8.7734 2.00000 54 -8.4748 2.00000 55 -8.3346 2.00000 56 -8.2622 2.00000 57 -8.2560 2.00000 58 -8.0828 2.00000 59 -7.9444 2.00000 60 -7.7581 2.00000 61 -7.7355 2.00000 62 -7.5719 2.00000 63 -7.5108 2.00000 64 -7.1795 2.00000 65 -7.1355 2.00000 66 -7.0419 2.00000 67 -6.9930 2.00000 68 -6.9570 2.00000 69 -6.8956 2.00000 70 -6.8528 2.00000 71 -6.8483 2.00000 72 -6.8372 2.00000 73 -6.8191 2.00000 74 -6.7864 2.00000 75 -6.7380 2.00000 76 -6.6328 2.00000 77 -6.5745 2.00000 78 -6.3918 2.00000 79 -6.3806 2.00000 80 -6.2118 2.00000 81 -6.1537 2.00000 82 -6.0575 2.00000 83 -5.9455 2.00000 84 -5.8637 2.00000 85 -5.7648 2.00000 86 -5.6814 2.00000 87 -5.6596 2.00000 88 -5.6517 2.00000 89 -5.4600 2.00000 90 -5.4386 2.00000 91 -5.4271 2.00000 92 -5.4145 2.00000 93 -5.4001 2.00000 94 -5.3817 2.00000 95 -5.3581 2.00000 96 -5.3306 2.00000 97 -5.1771 2.00000 98 -5.1623 2.00000 99 -5.0656 2.00000 100 -5.0389 2.00000 101 -4.9792 2.00000 102 -4.9147 2.00000 103 -4.8551 2.00000 104 -4.7768 2.00000 105 -4.7759 2.00000 106 -4.7260 2.00000 107 -4.6891 2.00000 108 -4.6481 2.00000 109 -4.6001 2.00000 110 -4.5525 2.00000 111 -4.5185 2.00000 112 -4.5067 2.00000 113 -4.4742 2.00000 114 -4.4311 2.00000 115 -4.4007 2.00000 116 -4.3502 2.00000 117 -4.3287 2.00000 118 -4.2712 2.00000 119 -4.2136 2.00000 120 -4.1002 2.00000 121 -4.0073 2.00000 122 -3.6715 2.00000 123 -3.6462 2.00000 124 -3.6194 2.00000 125 -3.5887 2.00000 126 -3.5686 2.00000 127 -3.4868 2.00000 128 -3.4554 2.00000 129 -3.4461 2.00000 130 -3.4399 2.00000 131 -3.4252 2.00000 132 -3.3964 2.00000 133 -3.1757 2.00000 134 -3.1593 2.00000 135 -2.9888 2.00000 136 -2.9638 2.00000 137 -2.8568 2.00000 138 -2.8196 2.00000 139 -2.7306 2.00000 140 -2.7145 2.00000 141 -2.6894 2.00000 142 -2.6570 2.00000 143 -2.6358 2.00000 144 -2.2861 2.00000 145 -2.2424 2.00000 146 -2.2412 2.00000 147 -2.2195 2.00000 148 -2.2015 2.00000 149 -2.0928 2.00000 150 -2.0637 2.00000 151 -1.9970 2.00000 152 -1.9880 2.00000 153 -1.7090 2.00000 154 -1.6911 2.00000 155 -1.6560 2.00000 156 -1.6096 2.00000 157 -1.5796 2.00001 158 -1.2568 2.02077 159 -1.2461 2.02429 160 -1.1007 2.06814 161 -1.0915 2.06417 162 -0.9983 1.86072 163 -0.9431 1.55041 164 -0.8524 0.82182 165 0.3372 -0.00000 166 0.3961 -0.00000 167 0.9441 -0.00000 168 0.9532 -0.00000 169 0.9785 -0.00000 170 0.9805 -0.00000 171 1.0336 -0.00000 172 1.0624 -0.00000 173 1.0734 -0.00000 174 1.0845 -0.00000 175 1.1009 -0.00000 176 1.1140 -0.00000 177 1.1461 -0.00000 178 1.2073 -0.00000 179 1.4967 -0.00000 180 1.5096 -0.00000 181 1.6350 -0.00000 182 1.6949 -0.00000 183 1.7393 -0.00000 184 1.7924 -0.00000 185 1.8340 -0.00000 186 1.8664 -0.00000 187 1.9666 -0.00000 188 1.9844 -0.00000 189 2.0732 -0.00000 190 2.1039 -0.00000 191 2.3281 -0.00000 192 2.4444 -0.00000 193 2.4545 -0.00000 194 2.4754 -0.00000 195 2.5347 -0.00000 196 2.5444 -0.00000 197 2.5976 -0.00000 198 2.6355 -0.00000 199 2.8743 -0.00000 200 2.9508 -0.00000 201 3.0600 -0.00000 202 3.1197 -0.00000 203 3.1430 -0.00000 204 3.1739 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.3026 2.00000 2 -25.2658 2.00000 3 -24.6817 2.00000 4 -24.6520 2.00000 5 -21.5275 2.00000 6 -21.5254 2.00000 7 -21.5222 2.00000 8 -21.5202 2.00000 9 -21.4851 2.00000 10 -21.4685 2.00000 11 -21.4446 2.00000 12 -21.0838 2.00000 13 -20.9907 2.00000 14 -20.9087 2.00000 15 -20.8342 2.00000 16 -20.8323 2.00000 17 -20.8216 2.00000 18 -20.8179 2.00000 19 -20.8037 2.00000 20 -20.6237 2.00000 21 -20.6207 2.00000 22 -20.1203 2.00000 23 -16.0671 2.00000 24 -11.6203 2.00000 25 -11.6091 2.00000 26 -11.6028 2.00000 27 -11.5863 2.00000 28 -11.1005 2.00000 29 -11.0840 2.00000 30 -11.0534 2.00000 31 -11.0248 2.00000 32 -10.6544 2.00000 33 -10.5648 2.00000 34 -10.5061 2.00000 35 -10.4580 2.00000 36 -10.1752 2.00000 37 -10.0368 2.00000 38 -9.8904 2.00000 39 -9.8795 2.00000 40 -9.8496 2.00000 41 -9.8475 2.00000 42 -9.8432 2.00000 43 -9.8309 2.00000 44 -9.5830 2.00000 45 -9.5248 2.00000 46 -9.5147 2.00000 47 -9.4459 2.00000 48 -9.3938 2.00000 49 -9.3747 2.00000 50 -9.3563 2.00000 51 -9.3172 2.00000 52 -8.7636 2.00000 53 -8.3193 2.00000 54 -8.2354 2.00000 55 -8.2179 2.00000 56 -8.2136 2.00000 57 -8.2069 2.00000 58 -8.1829 2.00000 59 -7.9951 2.00000 60 -7.8647 2.00000 61 -7.6762 2.00000 62 -7.2575 2.00000 63 -7.1240 2.00000 64 -7.0739 2.00000 65 -7.0216 2.00000 66 -6.9899 2.00000 67 -6.9799 2.00000 68 -6.9077 2.00000 69 -6.8657 2.00000 70 -6.8453 2.00000 71 -6.7965 2.00000 72 -6.7822 2.00000 73 -6.6733 2.00000 74 -6.5140 2.00000 75 -6.4761 2.00000 76 -6.4624 2.00000 77 -6.4010 2.00000 78 -6.1334 2.00000 79 -6.0389 2.00000 80 -5.9734 2.00000 81 -5.9211 2.00000 82 -5.8647 2.00000 83 -5.8136 2.00000 84 -5.7300 2.00000 85 -5.6979 2.00000 86 -5.6717 2.00000 87 -5.5876 2.00000 88 -5.5213 2.00000 89 -5.4606 2.00000 90 -5.4373 2.00000 91 -5.3503 2.00000 92 -5.2921 2.00000 93 -5.2779 2.00000 94 -5.2180 2.00000 95 -5.1809 2.00000 96 -5.1481 2.00000 97 -5.1397 2.00000 98 -5.1193 2.00000 99 -5.0956 2.00000 100 -5.0727 2.00000 101 -5.0282 2.00000 102 -5.0074 2.00000 103 -4.9575 2.00000 104 -4.9340 2.00000 105 -4.8160 2.00000 106 -4.7866 2.00000 107 -4.7274 2.00000 108 -4.6271 2.00000 109 -4.5143 2.00000 110 -4.4025 2.00000 111 -4.3443 2.00000 112 -4.3295 2.00000 113 -4.3252 2.00000 114 -4.3172 2.00000 115 -4.2783 2.00000 116 -4.2091 2.00000 117 -4.1699 2.00000 118 -4.1098 2.00000 119 -4.0879 2.00000 120 -4.0802 2.00000 121 -4.0689 2.00000 122 -4.0334 2.00000 123 -4.0254 2.00000 124 -4.0067 2.00000 125 -4.0022 2.00000 126 -3.8783 2.00000 127 -3.8513 2.00000 128 -3.8203 2.00000 129 -3.7884 2.00000 130 -3.6605 2.00000 131 -3.6418 2.00000 132 -3.6185 2.00000 133 -3.5793 2.00000 134 -3.5559 2.00000 135 -3.3258 2.00000 136 -3.2846 2.00000 137 -3.2714 2.00000 138 -3.2419 2.00000 139 -2.9635 2.00000 140 -2.9502 2.00000 141 -2.8951 2.00000 142 -2.8884 2.00000 143 -2.7533 2.00000 144 -2.5457 2.00000 145 -2.4928 2.00000 146 -2.4667 2.00000 147 -2.4548 2.00000 148 -2.4215 2.00000 149 -2.4164 2.00000 150 -2.4122 2.00000 151 -2.3848 2.00000 152 -2.2335 2.00000 153 -1.9695 2.00000 154 -1.9232 2.00000 155 -1.8447 2.00000 156 -1.8430 2.00000 157 -1.7805 2.00000 158 -1.7400 2.00000 159 -1.7329 2.00000 160 -1.6896 2.00000 161 -1.6643 2.00000 162 -1.0914 2.06413 163 -0.9614 1.66933 164 -0.8616 0.89874 165 1.1398 -0.00000 166 1.1418 -0.00000 167 1.1522 -0.00000 168 1.1578 -0.00000 169 1.2176 -0.00000 170 1.2228 -0.00000 171 1.2410 -0.00000 172 1.2691 -0.00000 173 1.3111 -0.00000 174 1.3240 -0.00000 175 1.3711 -0.00000 176 1.3733 -0.00000 177 1.7481 -0.00000 178 1.7545 -0.00000 179 1.7736 -0.00000 180 1.7865 -0.00000 181 2.1194 -0.00000 182 2.1239 -0.00000 183 2.1404 -0.00000 184 2.1450 -0.00000 185 2.6582 -0.00000 186 2.6597 -0.00000 187 2.6783 -0.00000 188 2.6999 -0.00000 189 2.7334 -0.00000 190 2.7557 -0.00000 191 2.8375 -0.00000 192 2.9195 -0.00000 193 3.1182 -0.00000 194 3.1260 -0.00000 195 3.1426 -0.00000 196 3.1479 -0.00000 197 3.3084 -0.00000 198 3.3196 -0.00000 199 3.3217 -0.00000 200 3.3496 -0.00000 201 3.7323 -0.00000 202 3.7386 -0.00000 203 3.7804 -0.00000 204 3.8027 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.194 26.784 0.002 0.001 0.000 0.003 0.002 0.000 26.784 37.379 0.002 0.002 0.000 0.004 0.003 0.000 0.002 0.002 4.296 -0.000 -0.000 8.011 -0.001 -0.000 0.001 0.002 -0.000 4.296 -0.000 -0.001 8.011 -0.000 0.000 0.000 -0.000 -0.000 4.296 -0.000 -0.000 8.011 0.003 0.004 8.011 -0.001 -0.000 14.948 -0.001 -0.000 0.002 0.003 -0.001 8.011 -0.000 -0.001 14.948 -0.000 0.000 0.000 -0.000 -0.000 8.011 -0.000 -0.000 14.948 total augmentation occupancy for first ion, spin component: 1 5.539 -2.068 -0.002 0.021 -0.004 0.004 -0.005 0.002 -2.068 0.885 -0.017 -0.028 0.002 0.002 0.006 -0.001 -0.002 -0.017 2.986 0.006 0.008 -0.668 0.003 -0.003 0.021 -0.028 0.006 2.899 0.005 0.003 -0.650 -0.002 -0.004 0.002 0.008 0.005 2.868 -0.003 -0.002 -0.637 0.004 0.002 -0.668 0.003 -0.003 0.158 -0.002 0.001 -0.005 0.006 0.003 -0.650 -0.002 -0.002 0.153 0.000 0.002 -0.001 -0.003 -0.002 -0.637 0.001 0.000 0.150 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 28567.32753-34018.16515 28139.23129 124.15973 -90.98408 -23.02430 Hartree 33004.34681-27726.62998 32079.50937 82.20347 -59.17757 -14.28373 E(xc) -1327.88966 -1329.26712 -1327.18792 0.14722 -0.03189 -0.15084 Local -65834.67243 57482.86237-64447.56083 -211.09250 142.96429 28.32072 n-local 893.64608 915.85719 910.72180 -0.85192 -1.35200 2.67193 augment -22.89427 -21.74776 -24.29549 0.51686 0.64855 2.02941 Kinetic 4573.66513 4533.28281 4508.71844 6.13757 6.36585 1.59345 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.9141618 -19.2509823 -16.3066766 1.2204460 -1.5668575 -2.8433480 in kB -1.4581265 -14.6645743 -12.4217282 0.9296835 -1.1935650 -2.1659408 external PRESSURE = -9.5148097 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.276E+00 0.142E+03 0.271E+01 0.244E+00 -.142E+03 -.317E+01 0.299E-01 0.577E+00 0.456E+00 0.122E-04 0.966E-03 -.109E-03 0.430E-01 0.829E+02 -.226E+01 -.687E-01 -.831E+02 0.194E+01 0.195E-01 0.256E+00 0.338E+00 0.206E-04 -.911E-03 0.323E-03 -.219E+00 0.142E+03 -.223E+01 0.187E+00 -.143E+03 0.272E+01 0.340E-01 0.491E+00 -.494E+00 0.368E-05 0.863E-03 -.190E-03 0.359E+00 0.880E+02 -.866E+00 -.395E+00 -.876E+02 0.774E+00 0.270E-01 -.389E+00 0.792E-01 0.648E-05 -.976E-03 -.127E-03 0.457E+01 -.349E+02 0.564E+02 -.361E+01 0.354E+02 -.581E+02 -.929E+00 -.654E+00 0.154E+01 0.157E-03 -.470E-02 0.986E-03 0.117E+02 -.404E+02 -.322E+02 -.119E+02 0.393E+02 0.340E+02 0.183E+00 0.112E+01 -.181E+01 -.221E-04 -.435E-02 -.135E-02 -.221E+00 0.289E+02 0.326E+00 0.244E+00 -.281E+02 -.110E+01 -.363E-01 -.779E+00 0.764E+00 0.857E-05 -.190E-02 -.127E-02 -.279E+01 0.210E+03 0.518E+02 0.280E+01 -.209E+03 -.533E+02 -.365E-02 -.105E+01 0.150E+01 0.330E-05 0.241E-02 -.232E-03 0.179E+01 0.286E+02 -.773E+00 -.169E+01 -.279E+02 0.148E+01 -.949E-01 -.678E+00 -.700E+00 -.429E-05 -.282E-02 -.115E-02 -.282E+01 0.211E+03 -.503E+02 0.282E+01 -.210E+03 0.518E+02 -.399E-02 -.127E+01 -.147E+01 0.163E-04 0.226E-02 -.195E-03 -.427E+02 -.319E+03 0.319E+02 0.420E+02 0.321E+03 -.296E+02 -.482E+00 -.106E+01 -.175E+01 -.318E-02 -.802E-02 0.329E-03 -.337E+00 0.141E+03 0.298E+01 0.318E+00 -.141E+03 -.330E+01 0.243E-01 0.242E+00 0.327E+00 0.123E-04 0.107E-02 0.170E-03 -.419E+00 0.877E+02 0.105E+01 0.383E+00 -.872E+02 -.960E+00 0.305E-01 -.410E+00 -.749E-01 0.139E-04 -.151E-03 -.245E-03 -.156E+00 0.140E+03 -.371E+01 0.132E+00 -.140E+03 0.397E+01 0.296E-01 0.397E+00 -.238E+00 0.121E-05 0.117E-02 0.139E-03 0.225E+00 0.816E+02 0.227E+01 -.223E+00 -.820E+02 -.191E+01 -.307E-02 0.338E+00 -.382E+00 -.605E-05 -.108E-03 0.955E-04 -.191E+01 -.375E+02 0.343E+02 0.232E+01 0.366E+02 -.359E+02 -.448E+00 0.916E+00 0.158E+01 -.237E-04 -.437E-02 -.137E-02 0.100E+02 -.396E+01 -.489E+02 -.105E+02 0.635E+01 0.502E+02 0.192E+00 -.487E+01 0.348E-01 -.412E-04 -.485E-02 0.146E-02 0.528E+00 0.249E+02 0.204E+01 -.373E+00 -.242E+02 -.244E+01 -.154E+00 -.766E+00 0.389E+00 0.243E-04 -.317E-02 0.139E-02 -.277E+01 0.212E+03 0.506E+02 0.279E+01 -.211E+03 -.521E+02 -.594E-02 -.132E+01 0.149E+01 0.306E-05 0.218E-02 0.117E-03 0.177E+01 0.250E+02 -.182E+01 -.191E+01 -.241E+02 0.233E+01 0.108E+00 -.954E+00 -.484E+00 -.802E-05 -.231E-02 0.111E-02 -.280E+01 0.210E+03 -.522E+02 0.280E+01 -.209E+03 0.538E+02 0.460E-02 -.107E+01 -.157E+01 0.896E-05 0.232E-02 0.283E-03 -.142E+00 0.142E+03 0.267E+01 0.138E+00 -.142E+03 -.315E+01 0.520E-02 0.556E+00 0.477E+00 -.865E-05 0.961E-03 -.103E-03 0.586E-01 0.845E+02 -.181E+01 -.143E-01 -.848E+02 0.151E+01 -.385E-01 0.261E+00 0.297E+00 -.197E-04 -.906E-03 0.317E-03 -.292E+00 0.142E+03 -.232E+01 0.262E+00 -.142E+03 0.279E+01 0.264E-01 0.503E+00 -.468E+00 -.255E-05 0.853E-03 -.196E-03 -.375E+00 0.879E+02 -.474E+00 0.400E+00 -.874E+02 0.417E+00 -.248E-01 -.478E+00 0.489E-01 -.702E-05 -.980E-03 -.131E-03 -.727E+01 -.531E+01 0.561E+02 0.741E+01 0.472E+01 -.586E+02 -.136E+00 0.413E+00 0.225E+01 -.184E-03 -.471E-02 0.101E-02 -.673E+01 -.501E+02 -.398E+02 0.667E+01 0.489E+02 0.416E+02 0.108E+00 0.974E+00 -.178E+01 0.263E-04 -.455E-02 -.146E-02 0.151E+00 0.310E+02 0.201E+00 -.207E+00 -.301E+02 -.112E+01 0.693E-01 -.936E+00 0.910E+00 0.760E-05 -.191E-02 -.125E-02 -.287E+01 0.210E+03 0.517E+02 0.286E+01 -.209E+03 -.532E+02 0.223E-01 -.108E+01 0.150E+01 0.533E-05 0.240E-02 -.231E-03 -.856E+00 0.268E+02 -.281E+01 0.966E+00 -.264E+02 0.344E+01 -.117E+00 -.516E+00 -.621E+00 -.129E-04 -.285E-02 -.118E-02 -.275E+01 0.211E+03 -.504E+02 0.277E+01 -.210E+03 0.518E+02 -.695E-02 -.126E+01 -.146E+01 0.373E-05 0.225E-02 -.184E-03 -.163E+00 0.142E+03 0.292E+01 0.136E+00 -.142E+03 -.324E+01 0.286E-01 0.265E+00 0.322E+00 -.659E-05 0.108E-02 0.169E-03 0.259E+00 0.879E+02 0.106E+01 -.234E+00 -.875E+02 -.950E+00 -.211E-01 -.376E+00 -.901E-01 -.425E-05 -.150E-03 -.245E-03 -.275E+00 0.141E+03 -.343E+01 0.263E+00 -.141E+03 0.371E+01 0.177E-01 0.365E+00 -.274E+00 -.629E-05 0.117E-02 0.143E-03 -.214E+00 0.828E+02 0.223E+01 0.240E+00 -.832E+02 -.182E+01 -.326E-01 0.358E+00 -.411E+00 -.314E-05 -.962E-04 0.964E-04 0.932E+01 -.335E+02 0.336E+02 -.970E+01 0.324E+02 -.350E+02 0.358E+00 0.102E+01 0.145E+01 -.168E-04 -.433E-02 -.132E-02 -.655E+01 -.158E+01 -.470E+02 0.652E+01 0.111E+01 0.496E+02 0.128E-01 0.426E+00 -.251E+01 0.843E-04 -.469E-02 0.147E-02 0.957E-01 0.307E+02 0.605E+00 -.114E+00 -.301E+02 -.921E+00 0.195E-01 -.582E+00 0.336E+00 -.364E-04 -.315E-02 0.138E-02 -.281E+01 0.212E+03 0.506E+02 0.281E+01 -.211E+03 -.521E+02 0.192E-02 -.133E+01 0.148E+01 0.113E-04 0.219E-02 0.103E-03 -.219E+01 0.276E+02 -.438E+00 0.215E+01 -.270E+02 0.666E+00 0.374E-01 -.525E+00 -.211E+00 0.123E-04 -.232E-02 0.112E-02 -.281E+01 0.210E+03 -.522E+02 0.281E+01 -.209E+03 0.538E+02 0.484E-02 -.107E+01 -.154E+01 -.506E-05 0.230E-02 0.276E-03 0.118E+02 -.345E+03 -.277E+02 -.141E+02 0.346E+03 0.264E+02 0.248E+01 -.600E+00 0.144E+01 0.544E-03 -.689E-02 0.363E-02 -.158E+02 -.181E+03 0.149E+02 0.132E+02 0.174E+03 0.501E+01 0.316E+01 0.696E+01 -.201E+02 -.117E-02 -.888E-02 0.188E-02 0.786E+00 -.447E+03 -.645E+01 0.214E+02 0.468E+03 0.130E+02 -.222E+02 -.211E+02 -.654E+01 -.183E-03 -.669E-02 -.284E-02 0.258E+02 0.622E+03 0.503E+02 -.494E+02 -.644E+03 -.566E+02 0.236E+02 0.211E+02 0.632E+01 0.954E-04 0.479E-02 -.285E-03 0.261E+02 0.624E+03 -.500E+02 -.500E+02 -.645E+03 0.565E+02 0.238E+02 0.210E+02 -.651E+01 0.924E-04 0.367E-02 -.502E-03 -.413E+01 -.433E+03 0.900E+01 0.264E+02 0.454E+03 -.156E+02 -.222E+02 -.212E+02 0.658E+01 0.628E-04 -.849E-02 -.252E-02 -.108E+02 -.361E+03 -.768E+02 0.338E+02 0.370E+03 0.750E+02 -.236E+02 -.458E+01 -.481E+00 -.274E-03 -.927E-02 0.263E-02 0.262E+02 0.624E+03 0.504E+02 -.501E+02 -.645E+03 -.568E+02 0.238E+02 0.210E+02 0.641E+01 0.612E-04 0.334E-02 0.437E-04 0.259E+02 0.618E+03 -.504E+02 -.496E+02 -.639E+03 0.563E+02 0.237E+02 0.206E+02 -.592E+01 0.800E-04 0.454E-02 0.742E-03 0.416E+02 -.318E+03 0.498E+02 -.698E+02 0.319E+03 -.302E+02 0.281E+02 -.307E+00 -.194E+02 0.130E-02 -.803E-02 0.209E-02 -.456E+02 -.442E+03 -.255E+02 0.682E+02 0.463E+03 0.304E+02 -.226E+02 -.202E+02 -.477E+01 -.211E-03 -.684E-02 -.329E-02 0.258E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.236E+02 0.211E+02 0.621E+01 0.435E-04 0.483E-02 -.297E-03 0.261E+02 0.623E+03 -.499E+02 -.499E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.649E+01 0.581E-04 0.362E-02 -.504E-03 -.436E+02 -.451E+03 0.581E+01 0.655E+02 0.473E+03 -.125E+02 -.219E+02 -.215E+02 0.665E+01 -.307E-04 -.873E-02 -.257E-02 -.181E+01 -.203E+03 -.137E+02 -.488E-01 0.199E+03 -.317E+01 0.183E+01 0.461E+01 0.168E+02 0.552E-03 -.105E-01 0.399E-02 0.260E+02 0.624E+03 0.506E+02 -.498E+02 -.645E+03 -.571E+02 0.238E+02 0.211E+02 0.646E+01 0.386E-04 0.336E-02 0.514E-04 0.260E+02 0.620E+03 -.504E+02 -.496E+02 -.640E+03 0.564E+02 0.236E+02 0.208E+02 -.597E+01 0.116E-04 0.452E-02 0.740E-03 0.405E+02 -.863E+02 0.308E+02 -.456E+02 0.872E+02 -.353E+02 0.512E+01 -.940E+00 0.448E+01 0.484E-04 -.124E-02 -.409E-03 -.411E+02 0.109E+03 -.309E+02 0.464E+02 -.110E+03 0.355E+02 -.527E+01 0.815E+00 -.467E+01 0.110E-04 0.807E-03 0.252E-04 -.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.866E+00 0.470E+01 0.391E-04 0.582E-03 -.876E-04 0.407E+02 -.850E+02 -.291E+02 -.458E+02 0.861E+02 0.335E+02 0.504E+01 -.103E+01 -.443E+01 -.336E-04 -.128E-02 -.398E-03 0.320E+02 -.124E+03 0.314E+01 -.344E+02 0.127E+03 -.486E+01 0.337E+01 -.529E+01 0.271E+01 -.500E-04 -.137E-02 0.351E-03 -.415E+02 0.110E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.854E+00 -.470E+01 0.238E-04 0.570E-03 -.153E-04 -.412E+02 0.109E+03 0.304E+02 0.464E+02 -.110E+03 -.350E+02 -.527E+01 0.863E+00 0.465E+01 -.119E-04 0.789E-03 0.919E-04 -.362E+02 -.118E+03 0.193E+02 0.419E+02 0.124E+03 -.193E+02 -.561E+01 -.587E+01 -.143E+00 0.161E-03 -.140E-02 0.242E-03 0.380E+02 -.833E+02 0.285E+02 -.432E+02 0.842E+02 -.328E+02 0.520E+01 -.986E+00 0.433E+01 0.266E-04 -.123E-02 -.460E-03 -.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.822E+00 -.468E+01 0.102E-04 0.798E-03 0.269E-04 -.415E+02 0.110E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.863E+00 0.470E+01 0.397E-04 0.580E-03 -.943E-04 0.338E+02 -.844E+02 -.330E+02 -.387E+02 0.853E+02 0.374E+02 0.495E+01 -.917E+00 -.441E+01 -.742E-04 -.130E-02 -.395E-03 -.416E+02 0.110E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.858E+00 -.470E+01 0.342E-04 0.563E-03 -.741E-05 -.412E+02 0.109E+03 0.305E+02 0.464E+02 -.110E+03 -.352E+02 -.527E+01 0.834E+00 0.466E+01 -.327E-04 0.790E-03 0.992E-04 0.196E+02 -.112E+03 -.278E+02 -.201E+02 0.114E+03 0.281E+02 0.123E+00 -.150E+01 -.924E-01 -.232E-02 -.547E-03 0.366E-02 0.249E+02 -.467E+03 -.466E+02 -.285E+02 0.475E+03 0.490E+02 0.352E+01 -.790E+01 -.183E+01 -.545E-02 -.138E-01 0.925E-02 -.221E+03 -.756E+03 -.672E+02 0.264E+03 0.771E+03 0.606E+02 -.427E+02 -.146E+02 0.654E+01 0.358E-02 -.101E-01 0.564E-02 0.803E+01 -.760E+03 0.360E+03 -.801E+01 0.783E+03 -.405E+03 0.558E+00 -.235E+02 0.443E+02 -.614E-02 -.116E-01 -.680E-02 0.519E+02 -.783E+03 -.334E+03 -.631E+02 0.801E+03 0.378E+03 0.112E+02 -.174E+02 -.440E+02 0.236E-03 -.782E-02 0.312E-02 0.216E+03 -.736E+03 0.171E+02 -.253E+03 0.749E+03 -.788E+01 0.371E+02 -.127E+02 -.897E+01 -.288E-02 -.866E-02 0.155E-02 0.796E+02 -.818E+03 -.119E+03 -.809E+02 0.834E+03 0.121E+03 0.128E+01 -.171E+02 -.112E+01 -.769E-02 0.101E-01 0.136E-01 -.180E+03 -.820E+03 0.246E+03 0.184E+03 0.826E+03 -.251E+03 -.343E+01 -.579E+01 0.398E+01 0.723E-03 -.119E-02 -.589E-03 ----------------------------------------------------------------------------------------------- -.951E+02 0.329E+02 0.188E+02 -.284E-12 -.239E-11 0.171E-12 0.951E+02 -.328E+02 -.188E+02 -.218E-01 -.130E+00 0.313E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50187 7.78017 0.68246 -0.001759 -0.005699 -0.005198 6.50543 9.75484 4.81713 -0.006246 0.002830 0.015427 0.75349 7.77742 2.09046 0.001710 -0.007577 0.004650 0.75630 9.70461 3.44514 -0.008453 0.003351 -0.013255 6.56223 13.71507 4.73064 0.030586 -0.184849 -0.180716 0.79075 13.60840 3.32690 -0.009039 -0.005122 0.030209 6.49995 11.60980 0.71291 -0.012523 0.023297 -0.013444 6.47391 5.80796 4.79121 0.001576 -0.001888 0.003864 0.75950 11.60777 2.08745 0.005474 0.000772 0.004667 0.72603 5.79041 3.40297 0.002363 -0.009306 -0.005752 2.65690 16.62005 5.65644 -1.190256 0.679529 0.470043 6.50328 7.79347 6.11794 0.005304 0.002511 -0.001978 6.50777 9.71826 10.17556 -0.005969 0.011840 0.013077 0.75492 7.80787 7.51912 0.005097 -0.001972 0.015258 0.76341 9.78926 8.80517 -0.000566 -0.000779 -0.021325 6.52192 13.60011 10.29331 -0.036295 -0.061135 -0.008827 0.76783 13.70647 8.90795 -0.292592 -2.483118 1.362185 6.51703 11.75409 6.08857 0.000200 -0.026202 -0.011468 6.47391 5.78892 10.21629 0.009011 -0.009174 0.002378 0.76460 11.77672 7.49855 -0.023137 -0.051699 0.030727 0.72704 5.81285 8.83226 0.005367 -0.006655 -0.015401 2.66943 7.77984 0.68334 0.001364 -0.004086 -0.003361 2.67597 9.74342 4.81153 0.005683 0.006683 0.001607 4.58611 7.78102 2.08900 -0.003285 0.001207 0.007539 4.59287 9.70959 3.44350 -0.000639 0.005366 -0.008266 2.70472 13.65269 4.70306 0.000533 -0.180696 -0.223360 4.64123 13.66093 3.35936 0.040561 -0.170742 -0.023217 2.68902 11.60570 0.72554 0.013830 0.031182 -0.011058 2.64199 5.80237 4.79047 0.006128 -0.008416 -0.002020 4.60207 11.63724 2.12095 -0.006618 -0.031042 0.008231 4.55818 5.79328 3.40207 0.005078 -0.007410 -0.002540 2.66883 7.78638 6.11730 0.001409 0.006575 0.000240 2.67953 9.71916 10.17931 0.003072 0.009860 0.016818 4.58572 7.79878 7.51428 0.006423 0.000833 0.006469 4.59348 9.77244 8.80314 -0.006718 -0.002288 -0.009087 2.68315 13.59415 10.31074 -0.027156 -0.076497 -0.009196 4.58691 13.67497 8.90964 -0.021090 -0.042682 0.104122 2.68247 11.73001 6.09500 0.001456 -0.014817 0.020563 2.64227 5.78886 10.21744 0.005632 -0.009960 0.002251 4.60045 11.75504 7.49653 -0.002059 0.013153 0.017397 4.55775 5.80816 8.83172 0.004966 -0.008512 -0.008758 4.60179 16.71500 8.03250 0.173846 -0.015314 0.170623 2.64438 14.98381 5.67401 0.619705 0.290910 -0.142474 0.86016 14.93171 2.28761 0.003514 -0.008787 0.016602 2.55836 4.50340 5.86376 0.005015 0.017046 0.000961 0.64129 4.48189 2.34120 0.001091 0.011586 -0.003867 2.77180 14.91748 0.50175 0.025931 -0.000117 0.000549 0.88933 15.09767 8.24349 -0.645234 4.509808 -2.301648 2.55781 4.48316 0.44514 0.002318 0.011542 0.002619 0.64364 4.52674 7.74388 0.002030 0.007539 -0.004634 6.54820 15.04372 5.70112 -0.089744 0.185998 0.203399 4.71740 14.93352 2.26562 -0.043408 0.081251 0.112912 6.38924 4.51148 5.86742 0.003200 0.015215 -0.000342 4.47516 4.48517 2.33968 0.001510 0.014441 -0.001783 6.60552 14.93118 0.47779 0.016607 -0.003478 -0.009109 4.54388 15.07616 8.04909 -0.029620 0.054644 -0.063548 6.39058 4.48349 0.44436 0.000819 0.014407 0.003024 4.47382 4.51993 7.74602 0.001911 0.009351 -0.003970 0.09415 15.03412 1.63687 -0.002423 -0.000333 0.003424 7.14965 4.42822 6.51991 -0.000091 -0.008079 -0.003703 1.39972 4.39236 1.68905 0.000133 -0.007144 0.002587 2.00774 15.03285 1.15467 -0.003285 0.000245 -0.010191 0.35379 15.87499 7.83522 0.984527 -1.797405 0.985249 7.14834 4.39556 1.09785 -0.000261 -0.008887 -0.006164 1.40524 4.43647 7.09370 -0.001907 -0.009057 0.004385 7.24396 15.73238 5.69894 0.046133 0.061510 -0.164465 3.93575 15.04307 1.63410 -0.020880 0.000200 -0.019152 3.31759 4.41948 6.51712 0.001988 -0.008466 -0.004206 5.23316 4.39605 1.68672 -0.000880 -0.006969 0.004667 5.84359 15.03229 1.13903 0.005445 0.015869 -0.020066 3.31666 4.39465 1.09709 -0.002281 -0.007259 -0.003908 5.23486 4.43383 7.09451 0.000222 -0.010459 0.003713 3.45966 18.66739 6.96851 -0.379739 0.662405 0.225428 3.56089 17.37031 6.86897 -0.036733 0.315212 0.520829 6.13636 17.10539 7.81819 0.254931 0.009320 -0.062351 2.66738 17.25524 4.21093 0.573084 -0.360553 -0.495922 4.24100 17.23898 9.49231 -0.063619 0.000983 0.034649 1.10386 16.90483 6.02971 -0.701001 -0.000811 0.257243 3.28122 20.05491 7.21204 -0.020687 -1.626848 0.094008 4.32290 18.85910 5.68255 0.809410 0.203820 -0.884864 ----------------------------------------------------------------------------------- total drift: 0.003686 -0.016010 0.048845 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -442.7446757182 eV energy without entropy= -442.6952544916 energy(sigma->0) = -442.72820198 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.724 0.926 0.061 1.711 3 0.724 0.925 0.057 1.707 4 0.723 0.932 0.062 1.718 5 0.704 0.927 0.169 1.800 6 0.709 0.929 0.151 1.789 7 0.726 0.940 0.059 1.724 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.060 1.724 10 0.706 0.916 0.149 1.771 11 0.630 0.958 0.485 2.073 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.723 0.921 0.060 1.704 16 0.713 0.922 0.151 1.786 17 0.707 0.959 0.225 1.891 18 0.726 0.919 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.919 0.055 1.700 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.712 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.718 26 0.705 0.923 0.167 1.796 27 0.709 0.923 0.152 1.785 28 0.726 0.940 0.059 1.725 29 0.706 0.915 0.148 1.770 30 0.726 0.934 0.058 1.719 31 0.706 0.916 0.149 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.713 0.922 0.152 1.786 37 0.705 0.911 0.167 1.784 38 0.725 0.923 0.056 1.704 39 0.706 0.917 0.149 1.773 40 0.725 0.919 0.055 1.699 41 0.706 0.915 0.149 1.770 42 0.628 0.958 0.490 2.076 43 1.240 2.967 0.006 4.213 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.232 2.987 0.008 4.226 49 1.247 2.931 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.242 2.951 0.010 4.202 52 1.246 2.939 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.236 2.971 0.005 4.213 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.128 0.004 0.000 0.133 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.093 0.003 0.000 0.096 74 0.992 2.132 0.008 3.132 75 1.472 3.756 0.005 5.234 76 1.476 3.750 0.006 5.232 77 1.475 3.750 0.006 5.230 78 1.470 3.763 0.005 5.238 79 1.486 3.617 0.001 5.104 80 1.500 3.589 0.002 5.090 -------------------------------------------------- tot 61.77 110.43 5.08 177.28 total amount of memory used by VASP MPI-rank0 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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): 840.398 User time (sec): 838.394 System time (sec): 2.004 Elapsed time (sec): 840.451 Maximum memory used (kb): 1600700. Average memory used (kb): N/A Minor page faults: 184174 Major page faults: 0 Voluntary context switches: 10100