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 18:31:38 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.38 6 0.105 0.538 0.308- 44 1.68 26 2.36 5 2.36 9 2.36 7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.194- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.342 0.661 0.517- 76 1.62 43 1.65 78 1.68 74 1.76 80 1.87 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.850 0.537 0.949- 55 1.68 37 2.35 17 2.36 7 2.36 17 0.102 0.543 0.825- 48 1.64 36 2.35 16 2.36 20 2.41 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.467 0.692- 18 2.37 38 2.38 15 2.39 17 2.41 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.386 0.444- 4 2.36 25 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.357 0.541 0.432- 43 1.66 27 2.34 6 2.36 38 2.38 27 0.607 0.539 0.309- 52 1.68 26 2.34 5 2.36 30 2.36 28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36 29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.460 0.195- 25 2.34 7 2.36 28 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.349 0.537 0.952- 47 1.68 28 2.34 17 2.35 37 2.35 37 0.598 0.539 0.825- 56 1.66 36 2.35 16 2.35 40 2.38 38 0.350 0.465 0.562- 40 2.38 20 2.38 23 2.38 26 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.465 0.692- 38 2.38 35 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.598 0.660 0.745- 77 1.59 75 1.59 56 1.63 74 1.73 43 0.369 0.596 0.515- 11 1.65 26 1.66 44 0.112 0.590 0.210- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.68 48 0.137 0.603 0.773- 63 0.97 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.862 0.592 0.533- 66 0.98 5 1.66 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.68 56 0.598 0.595 0.745- 42 1.63 37 1.66 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.065 0.622 0.714- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.942 0.622 0.521- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.435 0.753 0.658- 79 0.98 74 0.449 0.688 0.646- 42 1.73 11 1.76 75 0.792 0.679 0.718- 42 1.59 76 0.295 0.679 0.378- 11 1.62 77 0.548 0.680 0.879- 42 1.59 78 0.137 0.668 0.570- 11 1.68 79 0.433 0.791 0.662- 73 0.98 80 0.563 0.689 0.492- 11 1.87 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) 0.849071140 0.307551850 0.063009210 0.849784070 0.385189550 0.444579670 0.099065680 0.307346860 0.192700730 0.099193610 0.383474730 0.317655210 0.857060910 0.541361370 0.437133510 0.104662850 0.538211830 0.308080980 0.849949440 0.458750180 0.065897310 0.845366460 0.229658900 0.442083140 0.100289910 0.458843720 0.193503220 0.095223360 0.228915640 0.313909490 0.341551760 0.660893120 0.517342650 0.849428000 0.307932740 0.564977880 0.849621220 0.384124460 0.939105330 0.099391660 0.308922040 0.694021000 0.100137630 0.387429580 0.812727260 0.849915170 0.537320400 0.949174960 0.101783450 0.542838510 0.824977200 0.851007890 0.463983030 0.562145210 0.845379020 0.228925920 0.942565370 0.100159310 0.466530950 0.692329470 0.095570290 0.229959370 0.815038740 0.349050170 0.307586620 0.062996310 0.349190690 0.385977300 0.444493800 0.599049350 0.307641240 0.192619760 0.599810960 0.383694130 0.318188000 0.356832400 0.541385690 0.432235300 0.607395580 0.539151300 0.309021580 0.351696580 0.458563320 0.067762630 0.345295450 0.229552140 0.441868710 0.602048690 0.459516650 0.195191710 0.595391280 0.229238310 0.313999910 0.348941400 0.308147850 0.564547750 0.350147750 0.384315760 0.939744750 0.599004930 0.308294980 0.693536650 0.599594240 0.386286090 0.812537710 0.349476150 0.536612950 0.951658420 0.598137040 0.539420650 0.824733680 0.350192810 0.465414380 0.562087410 0.345574710 0.228901220 0.942678990 0.600401050 0.464584010 0.691551900 0.595396180 0.229598820 0.814788260 0.598150610 0.659562200 0.744982480 0.368906440 0.596428980 0.515013170 0.111669460 0.589595390 0.210340320 0.334540930 0.178130370 0.540699360 0.084197520 0.177181140 0.216011320 0.364394730 0.588805500 0.046692370 0.136627310 0.602905550 0.773324710 0.334332040 0.177339250 0.041011640 0.084504430 0.179279490 0.714193360 0.862201460 0.592135550 0.533499350 0.614581070 0.590962420 0.212458110 0.834271570 0.178296200 0.541013640 0.584537000 0.177578850 0.215905800 0.861186620 0.589731330 0.044287830 0.598144560 0.595304660 0.745387270 0.834453290 0.177360240 0.040870730 0.584417860 0.178719200 0.714537710 0.011872000 0.593421360 0.150045310 0.933409830 0.175129910 0.601274900 0.183114250 0.173726810 0.155801820 0.263754170 0.593858300 0.105549980 0.064809510 0.621693720 0.713846220 0.933346500 0.173850920 0.101087400 0.183946060 0.175648680 0.654315850 0.942310220 0.621914680 0.520996390 0.513824470 0.594206950 0.152697070 0.433615350 0.174725920 0.600913450 0.683450940 0.174082340 0.155712170 0.762138860 0.594268090 0.104698110 0.433259100 0.173934250 0.101223910 0.683691740 0.175339020 0.654422710 0.435315740 0.752710030 0.657519240 0.448500630 0.688059620 0.646162560 0.791989990 0.678980830 0.717764050 0.294821480 0.679169110 0.378307940 0.548239510 0.680206040 0.879074880 0.136978590 0.667639210 0.569660000 0.432989630 0.791205670 0.662020920 0.563307020 0.689298380 0.491726450 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) 0.84907114 0.30755185 0.06300921 0.84978407 0.38518955 0.44457967 0.09906568 0.30734686 0.19270073 0.09919361 0.38347473 0.31765521 0.85706091 0.54136137 0.43713351 0.10466285 0.53821183 0.30808098 0.84994944 0.45875018 0.06589731 0.84536646 0.22965890 0.44208314 0.10028991 0.45884372 0.19350322 0.09522336 0.22891564 0.31390949 0.34155176 0.66089312 0.51734265 0.84942800 0.30793274 0.56497788 0.84962122 0.38412446 0.93910533 0.09939166 0.30892204 0.69402100 0.10013763 0.38742958 0.81272726 0.84991517 0.53732040 0.94917496 0.10178345 0.54283851 0.82497720 0.85100789 0.46398303 0.56214521 0.84537902 0.22892592 0.94256537 0.10015931 0.46653095 0.69232947 0.09557029 0.22995937 0.81503874 0.34905017 0.30758662 0.06299631 0.34919069 0.38597730 0.44449380 0.59904935 0.30764124 0.19261976 0.59981096 0.38369413 0.31818800 0.35683240 0.54138569 0.43223530 0.60739558 0.53915130 0.30902158 0.35169658 0.45856332 0.06776263 0.34529545 0.22955214 0.44186871 0.60204869 0.45951665 0.19519171 0.59539128 0.22923831 0.31399991 0.34894140 0.30814785 0.56454775 0.35014775 0.38431576 0.93974475 0.59900493 0.30829498 0.69353665 0.59959424 0.38628609 0.81253771 0.34947615 0.53661295 0.95165842 0.59813704 0.53942065 0.82473368 0.35019281 0.46541438 0.56208741 0.34557471 0.22890122 0.94267899 0.60040105 0.46458401 0.69155190 0.59539618 0.22959882 0.81478826 0.59815061 0.65956220 0.74498248 0.36890644 0.59642898 0.51501317 0.11166946 0.58959539 0.21034032 0.33454093 0.17813037 0.54069936 0.08419752 0.17718114 0.21601132 0.36439473 0.58880550 0.04669237 0.13662731 0.60290555 0.77332471 0.33433204 0.17733925 0.04101164 0.08450443 0.17927949 0.71419336 0.86220146 0.59213555 0.53349935 0.61458107 0.59096242 0.21245811 0.83427157 0.17829620 0.54101364 0.58453700 0.17757885 0.21590580 0.86118662 0.58973133 0.04428783 0.59814456 0.59530466 0.74538727 0.83445329 0.17736024 0.04087073 0.58441786 0.17871920 0.71453771 0.01187200 0.59342136 0.15004531 0.93340983 0.17512991 0.60127490 0.18311425 0.17372681 0.15580182 0.26375417 0.59385830 0.10554998 0.06480951 0.62169372 0.71384622 0.93334650 0.17385092 0.10108740 0.18394606 0.17564868 0.65431585 0.94231022 0.62191468 0.52099639 0.51382447 0.59420695 0.15269707 0.43361535 0.17472592 0.60091345 0.68345094 0.17408234 0.15571217 0.76213886 0.59426809 0.10469811 0.43325910 0.17393425 0.10122391 0.68369174 0.17533902 0.65442271 0.43531574 0.75271003 0.65751924 0.44850063 0.68805962 0.64616256 0.79198999 0.67898083 0.71776405 0.29482148 0.67916911 0.37830794 0.54823951 0.68020604 0.87907488 0.13697859 0.66763921 0.56966000 0.43298963 0.79120567 0.66202092 0.56330702 0.68929838 0.49172645 position of ions in cartesian coordinates (Angst): 6.50651705 7.78911966 0.68284719 6.51198031 9.75538758 4.81802547 0.75915021 7.78392805 2.08834791 0.76013055 9.71195771 3.44251210 6.56774346 13.71062633 4.73732950 0.80204189 13.63086045 3.33875368 6.51324755 11.61839881 0.71414628 6.47812772 5.81638723 4.79096993 0.76853161 11.62076782 2.09704471 0.72970613 5.79756328 3.40191876 2.61734529 16.73791134 5.60657681 6.50925171 7.79876616 6.12281218 6.51073237 9.72841290 10.17732863 0.76164823 7.82382137 7.52128602 0.76736467 9.81211903 8.80773663 6.51298494 13.60828391 10.28645583 0.77997676 13.74803667 8.94049241 6.52135856 11.75092701 6.09211380 6.47822397 5.79782364 10.21482598 0.76753081 11.81545615 7.50295447 0.73236469 5.82399700 8.83278674 2.67480636 7.79000026 0.68270739 2.67588318 9.77533830 4.81709488 4.59057507 7.79138357 2.08747042 4.59641137 9.71751428 3.44828608 2.73444236 13.71124226 4.68424633 4.65453307 13.65465365 3.34894721 2.69508606 11.61366635 0.73436124 2.64603356 5.81368341 4.78864610 4.61355932 11.63781058 2.11534331 4.56254292 5.80573529 3.40289866 2.67397284 7.80421408 6.11815075 2.68321722 9.73325780 10.18425819 4.59023468 7.80794032 7.51603700 4.59475062 9.78315877 8.80568242 2.67807069 13.59036689 10.31336973 4.58358395 13.66147527 8.93785332 2.68356252 11.78717767 6.09148740 2.64817356 5.79719808 10.21605731 4.60093329 11.76614755 7.49452774 4.56258047 5.81486564 8.83007222 4.58368794 16.70420419 8.07356883 2.82696694 15.10527963 5.58133163 0.85573424 14.93221077 2.27951274 2.56362060 4.51136538 5.85969955 0.64521402 4.48732499 2.34097084 2.79239326 14.91220585 0.50601735 1.04698874 15.26930654 8.38072095 2.56201986 4.49132931 0.44445381 0.64756590 4.54046822 7.73989913 6.60713601 14.99654337 5.78167117 4.70959620 14.96683244 2.30246378 6.39310647 4.51556522 5.86310548 4.47936548 4.49739747 2.33982729 6.59935919 14.93565361 0.47995873 4.58364158 15.07680488 8.07795565 6.39449901 4.49186091 0.44292673 4.47845250 4.52627820 7.74363094 0.09097632 15.02910805 1.62608004 7.15281287 4.43537513 6.51617242 1.40322281 4.39983994 1.68846483 2.02117458 15.04017408 1.14387258 0.49664176 15.74513949 7.73613709 7.15232756 4.40298317 1.09551044 1.40959705 4.44851360 7.09099099 7.22101745 15.75073557 5.64617334 3.93748830 15.04900406 1.65481785 3.32283779 4.42514360 6.51225530 5.23735290 4.40884416 1.68749327 5.84034630 15.05055250 1.13464064 3.32010781 4.40509360 1.09698983 5.23919817 4.44067109 7.09214906 3.33586805 19.06328476 7.12570696 3.43690518 17.42593555 7.00263166 6.06909849 17.19600430 7.77859563 2.25924648 17.20077271 4.09982151 4.20121419 17.22703421 9.52676303 1.04968063 16.90876416 6.17355353 3.31804283 20.03823304 7.17449284 4.31667802 17.45730863 5.32896739 -------------------------------------------------------------------------------------------------------- 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 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2358 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2101386E+04 (-0.1160235E+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 = 23570.87127120 -Hartree energ DENC = -37748.33113621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09044857 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01541377 eigenvalues EBANDS = -531.34702393 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.38632628 eV energy without entropy = 2101.37091252 energy(sigma->0) = 2101.38118836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2239167E+04 (-0.2146370E+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 = 23570.87127120 -Hartree energ DENC = -37748.33113621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09044857 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01374672 eigenvalues EBANDS = -2770.51189233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.78020917 eV energy without entropy = -137.79395588 energy(sigma->0) = -137.78479140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3264227E+03 (-0.3213195E+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 = 23570.87127120 -Hartree energ DENC = -37748.33113621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09044857 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03052754 eigenvalues EBANDS = -3096.89028820 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.20287930 eV energy without entropy = -464.17235175 energy(sigma->0) = -464.19270345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1283950E+02 (-0.1279120E+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 = 23570.87127120 -Hartree energ DENC = -37748.33113621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09044857 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03052504 eigenvalues EBANDS = -3109.72979390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.04238250 eV energy without entropy = -477.01185746 energy(sigma->0) = -477.03220748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4849831E+00 (-0.4847351E+00) number of electron 325.9999820 magnetization augmentation part 12.2303790 magnetization Broyden mixing: rms(total) = 0.42817E+01 rms(broyden)= 0.42783E+01 rms(prec ) = 0.44780E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -37748.33113621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09044857 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03056778 eigenvalues EBANDS = -3110.21473427 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.52736560 eV energy without entropy = -477.49679782 energy(sigma->0) = -477.51717634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2880146E+02 (-0.1482818E+02) number of electron 325.9999813 magnetization augmentation part 9.3539825 magnetization Broyden mixing: rms(total) = 0.27166E+01 rms(broyden)= 0.27143E+01 rms(prec ) = 0.27747E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 0.8942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38156.80914051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.56041630 PAW double counting = 19880.71826142 -19211.82568958 entropy T*S EENTRO = 0.01542756 eigenvalues EBANDS = -2693.13832153 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.72590094 eV energy without entropy = -448.74132850 energy(sigma->0) = -448.73104346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.2880631E+01 (-0.2711036E+01) number of electron 325.9999820 magnetization augmentation part 8.8392685 magnetization Broyden mixing: rms(total) = 0.12781E+01 rms(broyden)= 0.12778E+01 rms(prec ) = 0.13084E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0957 1.0957 1.0957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38198.03569407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.24839858 PAW double counting = 26716.68219018 -26047.62741252 entropy T*S EENTRO = -0.02075874 eigenvalues EBANDS = -2652.84513919 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.84527035 eV energy without entropy = -445.82451161 energy(sigma->0) = -445.83835077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.3516222E+00 (-0.1064927E+01) number of electron 325.9999847 magnetization augmentation part 9.4768408 magnetization Broyden mixing: rms(total) = 0.99006E+00 rms(broyden)= 0.98592E+00 rms(prec ) = 0.11038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0370 1.5747 0.7682 0.7682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38203.25417486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.76970460 PAW double counting = 30662.43090858 -29992.58238009 entropy T*S EENTRO = -0.01957187 eigenvalues EBANDS = -2650.29452429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.19689252 eV energy without entropy = -446.17732065 energy(sigma->0) = -446.19036856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2408 total energy-change (2. order) :-0.3050455E+00 (-0.6733797E+00) number of electron 325.9999815 magnetization augmentation part 9.0934441 magnetization Broyden mixing: rms(total) = 0.64982E+00 rms(broyden)= 0.64406E+00 rms(prec ) = 0.70397E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0780 2.1280 0.8810 0.8810 0.4219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38232.09770311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.73746376 PAW double counting = 32544.77058630 -31875.40427203 entropy T*S EENTRO = 0.00350831 eigenvalues EBANDS = -2624.26466665 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.50193800 eV energy without entropy = -446.50544631 energy(sigma->0) = -446.50310744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4009986E+00 (-0.1461749E+00) number of electron 325.9999812 magnetization augmentation part 9.0102597 magnetization Broyden mixing: rms(total) = 0.54794E+00 rms(broyden)= 0.54744E+00 rms(prec ) = 0.60691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0576 2.2556 0.9826 0.9826 0.5336 0.5336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38258.42956705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08419597 PAW double counting = 34440.57117352 -33771.36752836 entropy T*S EENTRO = 0.00331874 eigenvalues EBANDS = -2599.71567761 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.10093938 eV energy without entropy = -446.10425812 energy(sigma->0) = -446.10204563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4400704E+00 (-0.3873720E-01) number of electron 325.9999815 magnetization augmentation part 9.0541020 magnetization Broyden mixing: rms(total) = 0.42024E+00 rms(broyden)= 0.42016E+00 rms(prec ) = 0.47839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0714 2.3605 1.1403 1.1403 0.6684 0.6684 0.4505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38260.03934286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26505417 PAW double counting = 34593.02621852 -33923.57557876 entropy T*S EENTRO = 0.01406232 eigenvalues EBANDS = -2598.10442779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66086898 eV energy without entropy = -445.67493130 energy(sigma->0) = -445.66555642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) : 0.3485453E+00 (-0.1489239E+00) number of electron 325.9999825 magnetization augmentation part 9.2050522 magnetization Broyden mixing: rms(total) = 0.84921E-01 rms(broyden)= 0.79226E-01 rms(prec ) = 0.85186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0698 2.5168 1.1528 1.1528 0.6791 0.6791 0.8275 0.4804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38262.16105203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31314393 PAW double counting = 34527.87154114 -33858.22781296 entropy T*S EENTRO = -0.03711396 eigenvalues EBANDS = -2595.82417521 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31232368 eV energy without entropy = -445.27520972 energy(sigma->0) = -445.29995236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2699404E-01 (-0.1422570E-01) number of electron 325.9999822 magnetization augmentation part 9.1873820 magnetization Broyden mixing: rms(total) = 0.71550E-01 rms(broyden)= 0.71492E-01 rms(prec ) = 0.79419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9675 2.5235 1.1459 1.1459 0.8271 0.6784 0.6784 0.4965 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38265.47851287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61341010 PAW double counting = 34661.50727490 -33991.89416361 entropy T*S EENTRO = -0.02104581 eigenvalues EBANDS = -2592.81942584 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.33931772 eV energy without entropy = -445.31827191 energy(sigma->0) = -445.33230245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.2113311E-02 (-0.1113497E-02) number of electron 325.9999823 magnetization augmentation part 9.1910538 magnetization Broyden mixing: rms(total) = 0.50384E-01 rms(broyden)= 0.50262E-01 rms(prec ) = 0.53342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0435 2.5049 1.5059 0.9931 0.9931 0.8181 0.8181 0.6519 0.6519 0.4547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38265.95811898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63424485 PAW double counting = 34666.39881043 -33996.78208320 entropy T*S EENTRO = -0.02906148 eigenvalues EBANDS = -2592.35414143 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.33720441 eV energy without entropy = -445.30814292 energy(sigma->0) = -445.32751725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.5444311E-02 (-0.9302229E-03) number of electron 325.9999822 magnetization augmentation part 9.1692847 magnetization Broyden mixing: rms(total) = 0.60647E-01 rms(broyden)= 0.60521E-01 rms(prec ) = 0.70535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1567 2.7132 2.4963 1.0875 0.8486 0.8486 0.8972 0.8972 0.6692 0.6692 0.4398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38267.20709626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72471750 PAW double counting = 34642.40720808 -33972.78952757 entropy T*S EENTRO = -0.02034318 eigenvalues EBANDS = -2591.21075270 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34264872 eV energy without entropy = -445.32230554 energy(sigma->0) = -445.33586766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.5879085E-03 (-0.5599139E-03) number of electron 325.9999824 magnetization augmentation part 9.1930702 magnetization Broyden mixing: rms(total) = 0.17763E-01 rms(broyden)= 0.16666E-01 rms(prec ) = 0.19208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1081 2.6731 2.2990 1.0595 1.0595 0.9547 0.9547 0.7622 0.7622 0.6115 0.6115 0.4413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38268.44124924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78054814 PAW double counting = 34595.88192350 -33926.23381425 entropy T*S EENTRO = -0.03462764 eigenvalues EBANDS = -2590.04798672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34206081 eV energy without entropy = -445.30743317 energy(sigma->0) = -445.33051826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1023097E-02 (-0.1553837E-03) number of electron 325.9999823 magnetization augmentation part 9.1908846 magnetization Broyden mixing: rms(total) = 0.75494E-02 rms(broyden)= 0.75374E-02 rms(prec ) = 0.97565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0846 2.7425 2.3726 1.0004 1.0004 1.0647 1.0647 0.7343 0.7343 0.6314 0.6314 0.5997 0.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38268.70637626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79876615 PAW double counting = 34613.96404485 -33944.32524171 entropy T*S EENTRO = -0.03124606 eigenvalues EBANDS = -2589.79617629 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34308391 eV energy without entropy = -445.31183785 energy(sigma->0) = -445.33266855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1546975E-02 (-0.4759966E-04) number of electron 325.9999824 magnetization augmentation part 9.1929064 magnetization Broyden mixing: rms(total) = 0.10643E-01 rms(broyden)= 0.10587E-01 rms(prec ) = 0.12821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2011 3.0982 2.3159 2.0686 1.2425 1.0144 1.0144 0.8055 0.8055 0.6636 0.6636 0.7414 0.7414 0.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38269.17841280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82260682 PAW double counting = 34617.72335656 -33948.09096025 entropy T*S EENTRO = -0.03378192 eigenvalues EBANDS = -2589.34058471 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34463088 eV energy without entropy = -445.31084896 energy(sigma->0) = -445.33337024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3162990E-02 (-0.7544436E-04) number of electron 325.9999823 magnetization augmentation part 9.1860991 magnetization Broyden mixing: rms(total) = 0.78606E-02 rms(broyden)= 0.77536E-02 rms(prec ) = 0.88969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2243 3.0784 2.7303 2.0997 1.1055 1.1055 1.0923 1.0923 0.7950 0.7950 0.6636 0.6636 0.7394 0.7394 0.4395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38269.72693297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86261373 PAW double counting = 34635.31000651 -33965.69424221 entropy T*S EENTRO = -0.03021046 eigenvalues EBANDS = -2588.82217388 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34779387 eV energy without entropy = -445.31758341 energy(sigma->0) = -445.33772372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.9684774E-03 (-0.2832219E-04) number of electron 325.9999823 magnetization augmentation part 9.1885206 magnetization Broyden mixing: rms(total) = 0.35276E-02 rms(broyden)= 0.34977E-02 rms(prec ) = 0.40699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 3.2051 2.6177 2.1195 1.3073 1.1260 1.1260 0.7999 0.7999 0.9617 0.6654 0.6654 0.7626 0.7626 0.4396 0.4788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38269.55298787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85113350 PAW double counting = 34630.68919068 -33961.07176504 entropy T*S EENTRO = -0.03187710 eigenvalues EBANDS = -2588.98560195 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34876235 eV energy without entropy = -445.31688526 energy(sigma->0) = -445.33813665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.5516484E-03 (-0.1220250E-04) number of electron 325.9999823 magnetization augmentation part 9.1901705 magnetization Broyden mixing: rms(total) = 0.24753E-02 rms(broyden)= 0.24718E-02 rms(prec ) = 0.30398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2626 4.0597 2.6444 2.4754 1.1346 1.1346 1.0532 1.0532 0.9552 0.9552 0.8075 0.8075 0.6586 0.6586 0.4395 0.6821 0.6821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38269.39856080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84707170 PAW double counting = 34630.12631831 -33960.50678798 entropy T*S EENTRO = -0.03197013 eigenvalues EBANDS = -2589.13853051 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34931400 eV energy without entropy = -445.31734387 energy(sigma->0) = -445.33865729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.7147738E-03 (-0.8238891E-05) number of electron 325.9999823 magnetization augmentation part 9.1892247 magnetization Broyden mixing: rms(total) = 0.19589E-02 rms(broyden)= 0.19549E-02 rms(prec ) = 0.21527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 4.9763 2.4875 2.4875 1.8990 1.1921 1.1921 1.0796 1.0796 0.8034 0.8034 0.7971 0.7971 0.6634 0.6634 0.4395 0.7044 0.7044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38269.40019353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85404323 PAW double counting = 34635.04265361 -33965.42601724 entropy T*S EENTRO = -0.03160228 eigenvalues EBANDS = -2589.14205797 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35002877 eV energy without entropy = -445.31842649 energy(sigma->0) = -445.33949468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.3733568E-03 (-0.6520208E-05) number of electron 325.9999824 magnetization augmentation part 9.1908670 magnetization Broyden mixing: rms(total) = 0.45929E-02 rms(broyden)= 0.45773E-02 rms(prec ) = 0.53270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 5.8305 3.0020 2.5234 1.8436 1.2901 1.1584 1.1584 0.9579 0.9579 0.8061 0.8061 0.8908 0.8908 0.6624 0.6624 0.4395 0.6817 0.6817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38269.16381493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84626936 PAW double counting = 34631.31072517 -33961.68952237 entropy T*S EENTRO = -0.03255424 eigenvalues EBANDS = -2589.37465054 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35040213 eV energy without entropy = -445.31784789 energy(sigma->0) = -445.33955072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1172284E-03 (-0.2537106E-05) number of electron 325.9999823 magnetization augmentation part 9.1889207 magnetization Broyden mixing: rms(total) = 0.21315E-02 rms(broyden)= 0.20632E-02 rms(prec ) = 0.22719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 6.7049 3.2249 2.5011 2.3741 1.4840 1.1222 1.1222 1.1056 1.1056 0.8009 0.8009 0.4395 0.8334 0.8334 0.8816 0.6610 0.6610 0.6655 0.6655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38269.01090299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84309140 PAW double counting = 34629.93647927 -33960.31453906 entropy T*S EENTRO = -0.03114377 eigenvalues EBANDS = -2589.52664962 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35051936 eV energy without entropy = -445.31937559 energy(sigma->0) = -445.34013810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.6137331E-04 (-0.1975607E-05) number of electron 325.9999823 magnetization augmentation part 9.1899763 magnetization Broyden mixing: rms(total) = 0.80774E-03 rms(broyden)= 0.80265E-03 rms(prec ) = 0.85157E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 6.9765 3.1928 2.5267 2.5267 1.3833 1.1706 1.1706 1.0561 1.0561 0.7999 0.7999 0.4395 0.7921 0.7921 0.6617 0.6617 0.8663 0.8663 0.6936 0.6936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38268.86477331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83802563 PAW double counting = 34626.05473469 -33956.43026350 entropy T*S EENTRO = -0.03158158 eigenvalues EBANDS = -2589.66986807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35058073 eV energy without entropy = -445.31899915 energy(sigma->0) = -445.34005354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1284258E-04 (-0.3512633E-06) number of electron 325.9999823 magnetization augmentation part 9.1899015 magnetization Broyden mixing: rms(total) = 0.72594E-03 rms(broyden)= 0.72513E-03 rms(prec ) = 0.76072E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 7.0393 2.9140 2.5765 2.5765 1.5782 1.1471 1.1471 0.9536 0.9536 1.0278 1.0278 0.8028 0.8028 0.9690 0.4395 0.8290 0.8290 0.6614 0.6614 0.6677 0.6677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38268.84230193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83845693 PAW double counting = 34625.99215883 -33956.36789859 entropy T*S EENTRO = -0.03146516 eigenvalues EBANDS = -2589.69268906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35059357 eV energy without entropy = -445.31912841 energy(sigma->0) = -445.34010519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5487058E-05 (-0.2046374E-06) number of electron 325.9999823 magnetization augmentation part 9.1899015 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23570.87127120 -Hartree energ DENC = -38268.84377421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83956292 PAW double counting = 34626.74839565 -33957.12458612 entropy T*S EENTRO = -0.03141853 eigenvalues EBANDS = -2589.69192419 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35059906 eV energy without entropy = -445.31918053 energy(sigma->0) = -445.34012622 -------------------------------------------------------------------------------------------------------- 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 -89.7159 2 -89.7374 3 -89.7116 4 -89.7079 5 -89.8609 6 -89.8503 7 -89.5680 8 -90.0566 9 -89.5760 10 -90.0504 11 -90.6291 12 -89.6803 13 -89.7230 14 -89.6992 15 -89.7944 16 -89.8112 17 -89.8220 18 -89.6917 19 -90.0457 20 -89.7327 21 -90.0587 22 -89.7089 23 -89.7699 24 -89.7149 25 -89.7113 26 -89.9412 27 -89.8306 28 -89.5400 29 -90.0662 30 -89.5699 31 -90.0498 32 -89.6951 33 -89.7200 34 -89.6901 35 -89.7714 36 -89.7665 37 -89.9760 38 -89.7357 39 -90.0438 40 -89.7353 41 -90.0553 42 -90.6308 43 -76.3926 44 -76.6129 45 -76.8485 46 -76.8447 47 -76.5675 48 -76.4017 49 -76.8438 50 -76.8491 51 -76.4472 52 -76.6213 53 -76.8360 54 -76.8429 55 -76.6272 56 -76.6347 57 -76.8457 58 -76.8398 59 -39.8148 60 -40.1519 61 -40.1826 62 -39.7836 63 -40.2528 64 -40.1821 65 -40.1576 66 -40.2507 67 -39.7871 68 -40.1632 69 -40.1811 70 -39.8299 71 -40.1817 72 -40.1494 73 -38.0474 74 -69.3972 75 -80.8673 76 -80.0968 77 -80.7125 78 -80.4169 79 -78.1302 80 -80.4835 E-fermi : -0.7407 XC(G=0): -5.5283 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2503 2.00000 2 -24.7711 2.00000 3 -24.7176 2.00000 4 -24.1865 2.00000 5 -23.8203 2.00000 6 -22.4166 2.00000 7 -21.5825 2.00000 8 -21.5390 2.00000 9 -21.4279 2.00000 10 -21.0525 2.00000 11 -21.0511 2.00000 12 -21.0498 2.00000 13 -21.0457 2.00000 14 -20.8488 2.00000 15 -20.8326 2.00000 16 -20.7516 2.00000 17 -20.6642 2.00000 18 -20.6591 2.00000 19 -20.6134 2.00000 20 -20.5528 2.00000 21 -20.3960 2.00000 22 -20.2756 2.00000 23 -15.7239 2.00000 24 -12.2228 2.00000 25 -11.5506 2.00000 26 -11.2313 2.00000 27 -11.1471 2.00000 28 -10.8424 2.00000 29 -10.8026 2.00000 30 -10.5968 2.00000 31 -10.5082 2.00000 32 -10.2936 2.00000 33 -10.2831 2.00000 34 -10.1818 2.00000 35 -10.1686 2.00000 36 -10.0891 2.00000 37 -10.0580 2.00000 38 -9.9579 2.00000 39 -9.9124 2.00000 40 -9.8995 2.00000 41 -9.6054 2.00000 42 -9.5364 2.00000 43 -9.4992 2.00000 44 -9.4832 2.00000 45 -9.3570 2.00000 46 -9.2308 2.00000 47 -9.2013 2.00000 48 -9.0286 2.00000 49 -8.9500 2.00000 50 -8.7501 2.00000 51 -8.7105 2.00000 52 -8.5941 2.00000 53 -8.5356 2.00000 54 -8.3806 2.00000 55 -8.2525 2.00000 56 -7.9877 2.00000 57 -7.9542 2.00000 58 -7.8453 2.00000 59 -7.6743 2.00000 60 -7.6545 2.00000 61 -7.5589 2.00000 62 -7.5066 2.00000 63 -7.4811 2.00000 64 -7.3556 2.00000 65 -7.1892 2.00000 66 -7.0642 2.00000 67 -6.9881 2.00000 68 -6.9031 2.00000 69 -6.8392 2.00000 70 -6.8075 2.00000 71 -6.7520 2.00000 72 -6.7377 2.00000 73 -6.7034 2.00000 74 -6.6015 2.00000 75 -6.5458 2.00000 76 -6.4693 2.00000 77 -6.3598 2.00000 78 -6.2388 2.00000 79 -6.1982 2.00000 80 -6.1251 2.00000 81 -6.0695 2.00000 82 -5.8657 2.00000 83 -5.7697 2.00000 84 -5.7125 2.00000 85 -5.6663 2.00000 86 -5.6066 2.00000 87 -5.5806 2.00000 88 -5.5287 2.00000 89 -5.4770 2.00000 90 -5.4438 2.00000 91 -5.4251 2.00000 92 -5.2349 2.00000 93 -5.1630 2.00000 94 -5.1279 2.00000 95 -5.0280 2.00000 96 -4.9930 2.00000 97 -4.9530 2.00000 98 -4.8896 2.00000 99 -4.8697 2.00000 100 -4.8663 2.00000 101 -4.7461 2.00000 102 -4.7176 2.00000 103 -4.6701 2.00000 104 -4.6084 2.00000 105 -4.5810 2.00000 106 -4.5679 2.00000 107 -4.5388 2.00000 108 -4.4993 2.00000 109 -4.4891 2.00000 110 -4.4565 2.00000 111 -4.3814 2.00000 112 -4.3232 2.00000 113 -4.3178 2.00000 114 -4.3071 2.00000 115 -4.2576 2.00000 116 -4.2222 2.00000 117 -4.1449 2.00000 118 -4.0939 2.00000 119 -4.0350 2.00000 120 -3.9832 2.00000 121 -3.9692 2.00000 122 -3.9569 2.00000 123 -3.9196 2.00000 124 -3.8443 2.00000 125 -3.7193 2.00000 126 -3.6558 2.00000 127 -3.5919 2.00000 128 -3.5746 2.00000 129 -3.5615 2.00000 130 -3.4879 2.00000 131 -3.4085 2.00000 132 -3.3720 2.00000 133 -3.3456 2.00000 134 -3.3162 2.00000 135 -3.2937 2.00000 136 -3.0561 2.00000 137 -3.0197 2.00000 138 -2.5337 2.00000 139 -2.5210 2.00000 140 -2.5000 2.00000 141 -2.3642 2.00000 142 -2.3247 2.00000 143 -2.3221 2.00000 144 -2.3041 2.00000 145 -2.2105 2.00000 146 -2.2038 2.00000 147 -2.1905 2.00000 148 -2.1597 2.00000 149 -2.1139 2.00000 150 -2.1038 2.00000 151 -2.0830 2.00000 152 -2.0427 2.00000 153 -1.9425 2.00000 154 -1.9295 2.00000 155 -1.8287 2.00000 156 -1.8144 2.00000 157 -1.6910 2.00000 158 -1.6202 2.00000 159 -1.5153 2.00000 160 -1.3174 2.00035 161 -1.0725 2.04071 162 -0.8466 1.77195 163 -0.6862 0.55749 164 -0.5287 -0.06053 165 0.4406 -0.00000 166 0.7627 -0.00000 167 0.7693 -0.00000 168 0.8284 -0.00000 169 0.8419 -0.00000 170 0.8447 -0.00000 171 1.0149 -0.00000 172 1.0377 -0.00000 173 1.0847 -0.00000 174 1.1192 -0.00000 175 1.1711 -0.00000 176 1.3277 -0.00000 177 1.3507 -0.00000 178 1.5001 -0.00000 179 1.6730 -0.00000 180 1.7178 -0.00000 181 1.8274 -0.00000 182 1.8346 -0.00000 183 2.1972 -0.00000 184 2.2038 -0.00000 185 2.2733 -0.00000 186 2.3621 -0.00000 187 2.3769 -0.00000 188 2.4041 -0.00000 189 2.5228 -0.00000 190 2.5674 -0.00000 191 2.5967 -0.00000 192 2.6184 -0.00000 193 2.6477 -0.00000 194 2.6905 -0.00000 195 2.7075 -0.00000 196 2.9344 -0.00000 197 2.9482 -0.00000 198 2.9942 -0.00000 199 3.1054 -0.00000 200 3.2347 -0.00000 201 3.2972 -0.00000 202 3.3138 -0.00000 203 3.3324 -0.00000 204 3.3502 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.2489 2.00000 2 -24.7697 2.00000 3 -24.7193 2.00000 4 -24.1851 2.00000 5 -23.8198 2.00000 6 -22.4156 2.00000 7 -21.4259 2.00000 8 -21.4235 2.00000 9 -21.3924 2.00000 10 -21.3905 2.00000 11 -21.2675 2.00000 12 -21.2412 2.00000 13 -20.7418 2.00000 14 -20.7339 2.00000 15 -20.7315 2.00000 16 -20.6949 2.00000 17 -20.6915 2.00000 18 -20.6909 2.00000 19 -20.6428 2.00000 20 -20.4509 2.00000 21 -20.4373 2.00000 22 -20.3798 2.00000 23 -15.7230 2.00000 24 -11.6984 2.00000 25 -11.6851 2.00000 26 -11.0843 2.00000 27 -11.0565 2.00000 28 -10.8641 2.00000 29 -10.8055 2.00000 30 -10.6914 2.00000 31 -10.6742 2.00000 32 -10.6334 2.00000 33 -10.5070 2.00000 34 -10.4232 2.00000 35 -10.3916 2.00000 36 -10.2311 2.00000 37 -10.1662 2.00000 38 -10.1466 2.00000 39 -10.1225 2.00000 40 -9.6633 2.00000 41 -9.5942 2.00000 42 -9.5563 2.00000 43 -9.4539 2.00000 44 -9.4258 2.00000 45 -9.3221 2.00000 46 -9.2634 2.00000 47 -9.2597 2.00000 48 -9.2198 2.00000 49 -9.1527 2.00000 50 -8.6661 2.00000 51 -8.5438 2.00000 52 -8.5292 2.00000 53 -8.3152 2.00000 54 -8.3037 2.00000 55 -8.2404 2.00000 56 -8.1633 2.00000 57 -7.9644 2.00000 58 -7.8108 2.00000 59 -7.6770 2.00000 60 -7.4197 2.00000 61 -7.4053 2.00000 62 -7.3814 2.00000 63 -7.3138 2.00000 64 -7.2676 2.00000 65 -7.2044 2.00000 66 -7.1397 2.00000 67 -7.0086 2.00000 68 -6.7620 2.00000 69 -6.7263 2.00000 70 -6.7151 2.00000 71 -6.5278 2.00000 72 -6.5000 2.00000 73 -6.3913 2.00000 74 -6.3501 2.00000 75 -6.2333 2.00000 76 -6.1100 2.00000 77 -5.9568 2.00000 78 -5.9073 2.00000 79 -5.8417 2.00000 80 -5.8158 2.00000 81 -5.7967 2.00000 82 -5.7598 2.00000 83 -5.7179 2.00000 84 -5.6514 2.00000 85 -5.6035 2.00000 86 -5.5088 2.00000 87 -5.3908 2.00000 88 -5.3555 2.00000 89 -5.3324 2.00000 90 -5.3079 2.00000 91 -5.2503 2.00000 92 -5.2391 2.00000 93 -5.2346 2.00000 94 -5.1664 2.00000 95 -5.1210 2.00000 96 -5.0639 2.00000 97 -5.0517 2.00000 98 -5.0385 2.00000 99 -4.9311 2.00000 100 -4.8640 2.00000 101 -4.8535 2.00000 102 -4.8140 2.00000 103 -4.7812 2.00000 104 -4.7785 2.00000 105 -4.7513 2.00000 106 -4.6407 2.00000 107 -4.6274 2.00000 108 -4.5634 2.00000 109 -4.4819 2.00000 110 -4.4389 2.00000 111 -4.4291 2.00000 112 -4.3916 2.00000 113 -4.3687 2.00000 114 -4.3363 2.00000 115 -4.2659 2.00000 116 -4.2404 2.00000 117 -4.1905 2.00000 118 -4.1550 2.00000 119 -4.1198 2.00000 120 -4.0904 2.00000 121 -4.0558 2.00000 122 -3.9468 2.00000 123 -3.8977 2.00000 124 -3.8204 2.00000 125 -3.7898 2.00000 126 -3.7595 2.00000 127 -3.7506 2.00000 128 -3.7083 2.00000 129 -3.6785 2.00000 130 -3.6672 2.00000 131 -3.5432 2.00000 132 -3.5001 2.00000 133 -3.3039 2.00000 134 -3.2607 2.00000 135 -3.2273 2.00000 136 -3.2069 2.00000 137 -3.1320 2.00000 138 -3.1124 2.00000 139 -2.9645 2.00000 140 -2.9490 2.00000 141 -2.9350 2.00000 142 -2.8919 2.00000 143 -2.7776 2.00000 144 -2.7691 2.00000 145 -2.5593 2.00000 146 -2.5091 2.00000 147 -2.4085 2.00000 148 -2.3218 2.00000 149 -2.3208 2.00000 150 -2.1998 2.00000 151 -2.1955 2.00000 152 -2.0828 2.00000 153 -2.0790 2.00000 154 -2.0279 2.00000 155 -2.0167 2.00000 156 -1.9075 2.00000 157 -1.9007 2.00000 158 -1.7947 2.00000 159 -1.7869 2.00000 160 -1.7228 2.00000 161 -1.7003 2.00000 162 -1.5676 2.00000 163 -1.5657 2.00000 164 -0.6890 0.57845 165 0.5101 -0.00000 166 0.5149 -0.00000 167 0.9844 -0.00000 168 0.9861 -0.00000 169 1.6192 -0.00000 170 1.6849 -0.00000 171 1.7457 -0.00000 172 1.7545 -0.00000 173 1.7692 -0.00000 174 1.7957 -0.00000 175 1.9173 -0.00000 176 1.9350 -0.00000 177 2.1174 -0.00000 178 2.1361 -0.00000 179 2.3074 -0.00000 180 2.3250 -0.00000 181 2.3824 -0.00000 182 2.4006 -0.00000 183 2.4940 -0.00000 184 2.5034 -0.00000 185 2.5101 -0.00000 186 2.5282 -0.00000 187 2.5369 -0.00000 188 2.5560 -0.00000 189 2.7285 -0.00000 190 2.7344 -0.00000 191 2.7731 -0.00000 192 2.7855 -0.00000 193 2.9496 -0.00000 194 2.9782 -0.00000 195 3.4505 -0.00000 196 3.4728 -0.00000 197 3.5430 -0.00000 198 3.5493 -0.00000 199 3.6152 -0.00000 200 3.6376 -0.00000 201 3.6491 -0.00000 202 3.6558 -0.00000 203 3.7543 -0.00000 204 3.8081 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.2498 2.00000 2 -24.7707 2.00000 3 -24.7172 2.00000 4 -24.1860 2.00000 5 -23.8198 2.00000 6 -22.4161 2.00000 7 -21.5659 2.00000 8 -21.5565 2.00000 9 -21.4276 2.00000 10 -21.0517 2.00000 11 -21.0507 2.00000 12 -21.0505 2.00000 13 -21.0459 2.00000 14 -20.8487 2.00000 15 -20.8326 2.00000 16 -20.7556 2.00000 17 -20.6625 2.00000 18 -20.6569 2.00000 19 -20.5907 2.00000 20 -20.5737 2.00000 21 -20.3923 2.00000 22 -20.2785 2.00000 23 -15.7239 2.00000 24 -11.9773 2.00000 25 -11.9395 2.00000 26 -11.3429 2.00000 27 -11.3015 2.00000 28 -10.7339 2.00000 29 -10.6454 2.00000 30 -10.3470 2.00000 31 -10.2417 2.00000 32 -10.2014 2.00000 33 -10.1970 2.00000 34 -10.1413 2.00000 35 -10.0592 2.00000 36 -10.0522 2.00000 37 -10.0207 2.00000 38 -9.9986 2.00000 39 -9.9468 2.00000 40 -9.9236 2.00000 41 -9.9076 2.00000 42 -9.6241 2.00000 43 -9.5598 2.00000 44 -9.5214 2.00000 45 -9.5046 2.00000 46 -9.2431 2.00000 47 -9.1939 2.00000 48 -9.1663 2.00000 49 -9.0920 2.00000 50 -8.7549 2.00000 51 -8.6545 2.00000 52 -8.6421 2.00000 53 -8.6134 2.00000 54 -8.3496 2.00000 55 -8.1467 2.00000 56 -8.1329 2.00000 57 -8.1222 2.00000 58 -7.8770 2.00000 59 -7.7649 2.00000 60 -7.5949 2.00000 61 -7.5650 2.00000 62 -7.4161 2.00000 63 -7.3605 2.00000 64 -7.1776 2.00000 65 -7.0840 2.00000 66 -6.8975 2.00000 67 -6.8234 2.00000 68 -6.7908 2.00000 69 -6.7332 2.00000 70 -6.7194 2.00000 71 -6.7121 2.00000 72 -6.7030 2.00000 73 -6.6557 2.00000 74 -6.6054 2.00000 75 -6.5179 2.00000 76 -6.4752 2.00000 77 -6.4148 2.00000 78 -6.2857 2.00000 79 -6.2239 2.00000 80 -6.0924 2.00000 81 -6.0467 2.00000 82 -5.9977 2.00000 83 -5.8749 2.00000 84 -5.7777 2.00000 85 -5.7315 2.00000 86 -5.6224 2.00000 87 -5.5532 2.00000 88 -5.4259 2.00000 89 -5.3492 2.00000 90 -5.3083 2.00000 91 -5.3021 2.00000 92 -5.2931 2.00000 93 -5.2818 2.00000 94 -5.2719 2.00000 95 -5.2116 2.00000 96 -5.1751 2.00000 97 -5.1281 2.00000 98 -5.0812 2.00000 99 -5.0281 2.00000 100 -4.9536 2.00000 101 -4.8385 2.00000 102 -4.7607 2.00000 103 -4.7186 2.00000 104 -4.6608 2.00000 105 -4.6568 2.00000 106 -4.6360 2.00000 107 -4.5650 2.00000 108 -4.5036 2.00000 109 -4.4451 2.00000 110 -4.4238 2.00000 111 -4.4106 2.00000 112 -4.3814 2.00000 113 -4.3224 2.00000 114 -4.2912 2.00000 115 -4.2219 2.00000 116 -4.1914 2.00000 117 -4.1723 2.00000 118 -4.1379 2.00000 119 -4.0899 2.00000 120 -4.0213 2.00000 121 -3.9698 2.00000 122 -3.8728 2.00000 123 -3.7987 2.00000 124 -3.7156 2.00000 125 -3.5093 2.00000 126 -3.4870 2.00000 127 -3.4459 2.00000 128 -3.4338 2.00000 129 -3.3317 2.00000 130 -3.3060 2.00000 131 -3.2933 2.00000 132 -3.2873 2.00000 133 -3.2582 2.00000 134 -3.2475 2.00000 135 -3.0251 2.00000 136 -2.9996 2.00000 137 -2.8409 2.00000 138 -2.8072 2.00000 139 -2.7047 2.00000 140 -2.6676 2.00000 141 -2.5753 2.00000 142 -2.5584 2.00000 143 -2.5332 2.00000 144 -2.4936 2.00000 145 -2.3952 2.00000 146 -2.3216 2.00000 147 -2.3191 2.00000 148 -2.1472 2.00000 149 -2.0968 2.00000 150 -2.0744 2.00000 151 -2.0726 2.00000 152 -1.9282 2.00000 153 -1.9132 2.00000 154 -1.8424 2.00000 155 -1.8389 2.00000 156 -1.5517 2.00000 157 -1.5138 2.00000 158 -1.4646 2.00000 159 -1.4293 2.00001 160 -1.1253 2.02033 161 -1.1152 2.02361 162 -0.9416 2.05121 163 -0.8706 1.88219 164 -0.6852 0.54984 165 0.4696 -0.00000 166 0.5462 -0.00000 167 1.0850 -0.00000 168 1.1002 -0.00000 169 1.1144 -0.00000 170 1.1252 -0.00000 171 1.1828 -0.00000 172 1.2050 -0.00000 173 1.2166 -0.00000 174 1.2354 -0.00000 175 1.2491 -0.00000 176 1.2760 -0.00000 177 1.2988 -0.00000 178 1.3611 -0.00000 179 1.6272 -0.00000 180 1.6421 -0.00000 181 1.7827 -0.00000 182 1.8354 -0.00000 183 1.8734 -0.00000 184 1.9407 -0.00000 185 1.9770 -0.00000 186 2.0137 -0.00000 187 2.0947 -0.00000 188 2.1198 -0.00000 189 2.2170 -0.00000 190 2.2500 -0.00000 191 2.4771 -0.00000 192 2.5932 -0.00000 193 2.6034 -0.00000 194 2.6288 -0.00000 195 2.6722 -0.00000 196 2.6989 -0.00000 197 2.7382 -0.00000 198 2.7906 -0.00000 199 3.0189 -0.00000 200 3.1071 -0.00000 201 3.2174 -0.00000 202 3.2548 -0.00000 203 3.2858 -0.00000 204 3.3045 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.2495 2.00000 2 -24.7700 2.00000 3 -24.7192 2.00000 4 -24.1854 2.00000 5 -23.8198 2.00000 6 -22.4159 2.00000 7 -21.4139 2.00000 8 -21.4099 2.00000 9 -21.4067 2.00000 10 -21.4048 2.00000 11 -21.2677 2.00000 12 -21.2414 2.00000 13 -20.7450 2.00000 14 -20.7191 2.00000 15 -20.7179 2.00000 16 -20.7087 2.00000 17 -20.7031 2.00000 18 -20.6931 2.00000 19 -20.6386 2.00000 20 -20.4505 2.00000 21 -20.4326 2.00000 22 -20.3846 2.00000 23 -15.7230 2.00000 24 -11.4691 2.00000 25 -11.4613 2.00000 26 -11.4421 2.00000 27 -11.4180 2.00000 28 -10.9362 2.00000 29 -10.8997 2.00000 30 -10.8762 2.00000 31 -10.8605 2.00000 32 -10.4726 2.00000 33 -10.3421 2.00000 34 -10.3291 2.00000 35 -10.2844 2.00000 36 -10.0070 2.00000 37 -9.7872 2.00000 38 -9.7359 2.00000 39 -9.7171 2.00000 40 -9.7076 2.00000 41 -9.7005 2.00000 42 -9.6766 2.00000 43 -9.6449 2.00000 44 -9.4022 2.00000 45 -9.3510 2.00000 46 -9.2981 2.00000 47 -9.2918 2.00000 48 -9.2658 2.00000 49 -9.2177 2.00000 50 -9.1174 2.00000 51 -9.1075 2.00000 52 -8.6577 2.00000 53 -8.1422 2.00000 54 -8.1000 2.00000 55 -8.0865 2.00000 56 -8.0800 2.00000 57 -8.0657 2.00000 58 -8.0000 2.00000 59 -7.7912 2.00000 60 -7.6486 2.00000 61 -7.5314 2.00000 62 -7.2835 2.00000 63 -7.0276 2.00000 64 -6.9205 2.00000 65 -6.8873 2.00000 66 -6.8467 2.00000 67 -6.7934 2.00000 68 -6.7471 2.00000 69 -6.7130 2.00000 70 -6.6579 2.00000 71 -6.6268 2.00000 72 -6.5922 2.00000 73 -6.4897 2.00000 74 -6.4031 2.00000 75 -6.3422 2.00000 76 -6.3000 2.00000 77 -6.2344 2.00000 78 -6.1034 2.00000 79 -5.9599 2.00000 80 -5.8950 2.00000 81 -5.8349 2.00000 82 -5.7755 2.00000 83 -5.7121 2.00000 84 -5.6174 2.00000 85 -5.5822 2.00000 86 -5.5105 2.00000 87 -5.4374 2.00000 88 -5.4047 2.00000 89 -5.3654 2.00000 90 -5.2932 2.00000 91 -5.2445 2.00000 92 -5.1856 2.00000 93 -5.1320 2.00000 94 -5.1036 2.00000 95 -5.0501 2.00000 96 -5.0359 2.00000 97 -5.0204 2.00000 98 -5.0077 2.00000 99 -4.9759 2.00000 100 -4.9550 2.00000 101 -4.9025 2.00000 102 -4.8678 2.00000 103 -4.8494 2.00000 104 -4.7746 2.00000 105 -4.7275 2.00000 106 -4.6795 2.00000 107 -4.5926 2.00000 108 -4.4490 2.00000 109 -4.3569 2.00000 110 -4.3221 2.00000 111 -4.2559 2.00000 112 -4.2133 2.00000 113 -4.2078 2.00000 114 -4.1967 2.00000 115 -4.1940 2.00000 116 -4.1387 2.00000 117 -4.0758 2.00000 118 -4.0420 2.00000 119 -3.9661 2.00000 120 -3.9426 2.00000 121 -3.9159 2.00000 122 -3.9090 2.00000 123 -3.9026 2.00000 124 -3.8699 2.00000 125 -3.8597 2.00000 126 -3.8422 2.00000 127 -3.8244 2.00000 128 -3.7308 2.00000 129 -3.7005 2.00000 130 -3.6797 2.00000 131 -3.6401 2.00000 132 -3.6329 2.00000 133 -3.5026 2.00000 134 -3.4731 2.00000 135 -3.4076 2.00000 136 -3.4019 2.00000 137 -3.1681 2.00000 138 -3.1395 2.00000 139 -3.1043 2.00000 140 -3.0821 2.00000 141 -2.8206 2.00000 142 -2.8028 2.00000 143 -2.7482 2.00000 144 -2.7332 2.00000 145 -2.5248 2.00000 146 -2.3826 2.00000 147 -2.3405 2.00000 148 -2.3228 2.00000 149 -2.3225 2.00000 150 -2.3148 2.00000 151 -2.2968 2.00000 152 -2.2878 2.00000 153 -2.2631 2.00000 154 -2.2448 2.00000 155 -2.2171 2.00000 156 -1.8174 2.00000 157 -1.8046 2.00000 158 -1.6915 2.00000 159 -1.6863 2.00000 160 -1.6153 2.00000 161 -1.5830 2.00000 162 -1.5587 2.00000 163 -1.5513 2.00000 164 -0.6898 0.58439 165 1.2648 -0.00000 166 1.2726 -0.00000 167 1.2908 -0.00000 168 1.2946 -0.00000 169 1.3662 -0.00000 170 1.3801 -0.00000 171 1.3963 -0.00000 172 1.4082 -0.00000 173 1.4522 -0.00000 174 1.4631 -0.00000 175 1.5282 -0.00000 176 1.5335 -0.00000 177 1.8597 -0.00000 178 1.8916 -0.00000 179 1.9051 -0.00000 180 1.9282 -0.00000 181 2.2613 -0.00000 182 2.2681 -0.00000 183 2.2944 -0.00000 184 2.2998 -0.00000 185 2.7726 -0.00000 186 2.8085 -0.00000 187 2.8162 -0.00000 188 2.8517 -0.00000 189 2.8915 -0.00000 190 2.9335 -0.00000 191 3.0008 -0.00000 192 3.0698 -0.00000 193 3.2641 -0.00000 194 3.2787 -0.00000 195 3.2872 -0.00000 196 3.2987 -0.00000 197 3.4208 -0.00000 198 3.4530 -0.00000 199 3.4706 -0.00000 200 3.5123 -0.00000 201 3.8715 -0.00000 202 3.8961 -0.00000 203 3.9310 -0.00000 204 3.9535 -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 19.178 26.761 0.001 0.001 0.000 0.003 0.002 0.000 26.761 37.347 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.293 -0.000 -0.000 8.006 -0.001 -0.000 0.001 0.002 -0.000 4.293 -0.000 -0.001 8.006 -0.000 0.000 0.000 -0.000 -0.000 4.293 -0.000 -0.000 8.006 0.003 0.004 8.006 -0.001 -0.000 14.939 -0.001 -0.000 0.002 0.003 -0.001 8.006 -0.000 -0.001 14.939 -0.000 0.000 0.000 -0.000 -0.000 8.006 -0.000 -0.000 14.939 total augmentation occupancy for first ion, spin component: 1 5.539 -2.068 -0.003 0.024 -0.006 0.004 -0.006 0.002 -2.068 0.885 -0.015 -0.029 0.004 0.002 0.006 -0.001 -0.003 -0.015 2.985 0.004 0.006 -0.667 0.003 -0.002 0.024 -0.029 0.004 2.897 0.005 0.004 -0.649 -0.001 -0.006 0.004 0.006 0.005 2.872 -0.002 -0.001 -0.638 0.004 0.002 -0.667 0.004 -0.002 0.158 -0.002 0.001 -0.006 0.006 0.003 -0.649 -0.001 -0.002 0.153 0.000 0.002 -0.001 -0.002 -0.001 -0.638 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 29695.19164-35386.52445 29262.13815 115.60968 33.83876 85.91032 Hartree 34096.62560-29036.61404 33208.78683 44.69114 40.16105 65.97242 E(xc) -1328.16574 -1329.59603 -1327.38790 0.31678 -0.04766 0.00160 Local -68050.43923 60154.03770-66692.11318 -158.72889 -79.94210 -156.15675 n-local 895.07531 905.70443 909.21184 -0.75506 -0.37741 1.46729 augment -23.21212 -20.02471 -24.47611 -0.38204 0.20716 1.02788 Kinetic 4566.49447 4548.17923 4501.39959 -2.49431 5.14358 0.29670 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.8734068 -20.2812069 -17.8841254 -1.7427168 -1.0166290 -1.4805484 in kB -2.9505955 -15.4493553 -13.6233612 -1.3275271 -0.7744245 -1.1278184 external PRESSURE = -10.6744373 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 ----------------------------------------------------------------------------------------------- -.393E+00 0.145E+03 0.296E+01 0.369E+00 -.145E+03 -.341E+01 0.316E-01 0.546E+00 0.439E+00 -.345E-05 -.533E-03 -.123E-03 -.263E+00 0.866E+02 -.268E+01 0.244E+00 -.868E+02 0.238E+01 0.109E-01 0.251E+00 0.320E+00 -.204E-04 0.249E-03 -.437E-04 -.299E+00 0.145E+03 -.237E+01 0.276E+00 -.146E+03 0.286E+01 0.315E-01 0.479E+00 -.462E+00 0.791E-05 -.543E-03 0.179E-03 0.150E+00 0.917E+02 -.140E+01 -.169E+00 -.912E+02 0.129E+01 0.335E-01 -.507E+00 0.118E+00 0.118E-04 0.165E-03 0.595E-04 0.334E+01 -.318E+02 0.577E+02 -.227E+01 0.319E+02 -.593E+02 -.104E+01 -.250E+00 0.160E+01 -.277E-03 0.257E-02 0.510E-03 0.123E+02 -.354E+02 -.351E+02 -.125E+02 0.346E+02 0.366E+02 0.176E+00 0.834E+00 -.163E+01 0.210E-03 0.246E-02 0.227E-03 -.111E+01 0.319E+02 0.104E+01 0.105E+01 -.312E+02 -.180E+01 0.955E-01 -.711E+00 0.739E+00 -.509E-04 0.868E-03 0.134E-03 -.287E+01 0.212E+03 0.514E+02 0.287E+01 -.211E+03 -.529E+02 0.502E-02 -.108E+01 0.152E+01 0.712E-05 -.373E-03 -.473E-03 0.222E+01 0.319E+02 -.111E+01 -.210E+01 -.313E+02 0.181E+01 -.124E+00 -.570E+00 -.662E+00 0.411E-04 0.103E-02 0.204E-03 -.284E+01 0.214E+03 -.503E+02 0.285E+01 -.213E+03 0.518E+02 -.523E-02 -.131E+01 -.149E+01 0.242E-04 -.601E-03 -.812E-04 0.119E+02 -.364E+03 0.269E+02 -.129E+02 0.361E+03 -.257E+02 0.100E+01 0.342E+01 -.128E+01 0.586E-02 0.566E-02 0.548E-02 -.431E+00 0.144E+03 0.265E+01 0.418E+00 -.144E+03 -.299E+01 0.161E-01 0.172E+00 0.317E+00 -.860E-05 -.322E-03 -.253E-03 -.618E+00 0.909E+02 0.179E+01 0.620E+00 -.904E+02 -.166E+01 0.224E-01 -.497E+00 -.122E+00 -.142E-04 0.694E-04 -.313E-05 -.358E+00 0.142E+03 -.394E+01 0.354E+00 -.142E+03 0.411E+01 0.122E-01 0.423E+00 -.141E+00 0.196E-05 -.315E-03 0.201E-03 0.111E+00 0.834E+02 0.354E+01 -.119E+00 -.838E+02 -.303E+01 0.154E-01 0.429E+00 -.563E+00 0.744E-05 0.147E-03 -.105E-04 -.419E+01 -.362E+02 0.364E+02 0.418E+01 0.353E+02 -.381E+02 0.694E-01 0.945E+00 0.172E+01 -.166E-03 0.210E-02 -.397E-04 0.203E+02 -.178E+02 -.291E+02 -.199E+02 0.187E+02 0.316E+02 -.467E+00 -.114E+01 -.237E+01 0.430E-03 0.324E-02 -.135E-02 -.959E+00 0.300E+02 0.482E+00 0.114E+01 -.292E+02 -.880E+00 -.184E+00 -.801E+00 0.368E+00 -.697E-04 0.151E-02 -.166E-03 -.284E+01 0.215E+03 0.507E+02 0.285E+01 -.214E+03 -.522E+02 -.706E-02 -.134E+01 0.151E+01 0.169E-04 -.499E-03 0.136E-03 0.133E+01 0.236E+02 -.273E+01 -.139E+01 -.230E+02 0.288E+01 0.666E-01 -.619E+00 -.100E+00 0.105E-03 0.154E-02 -.209E-03 -.289E+01 0.213E+03 -.520E+02 0.291E+01 -.212E+03 0.536E+02 -.962E-02 -.107E+01 -.165E+01 0.254E-04 -.201E-03 0.489E-03 -.407E-01 0.145E+03 0.297E+01 0.337E-01 -.145E+03 -.344E+01 0.677E-02 0.488E+00 0.448E+00 -.269E-05 -.528E-03 -.120E-03 0.327E+00 0.864E+02 -.338E+01 -.323E+00 -.867E+02 0.293E+01 0.753E-02 0.350E+00 0.478E+00 0.154E-04 0.291E-03 -.398E-04 -.234E+00 0.145E+03 -.245E+01 0.199E+00 -.145E+03 0.292E+01 0.294E-01 0.523E+00 -.438E+00 -.586E-05 -.529E-03 0.185E-03 0.324E-01 0.917E+02 -.117E+01 0.216E-01 -.912E+02 0.112E+01 -.620E-01 -.472E+00 0.559E-01 -.122E-04 0.193E-03 0.523E-04 0.588E+01 0.160E+01 0.469E+02 -.531E+01 -.195E+01 -.497E+02 -.541E+00 0.723E+00 0.308E+01 0.234E-03 0.301E-02 0.733E-03 -.111E+02 -.379E+02 -.345E+02 0.106E+02 0.370E+02 0.363E+02 0.631E+00 0.853E+00 -.180E+01 -.204E-03 0.280E-02 0.401E-03 0.524E+00 0.354E+02 0.329E+00 -.606E+00 -.343E+02 -.134E+01 0.932E-01 -.107E+01 0.100E+01 0.549E-04 0.946E-03 0.128E-03 -.269E+01 0.212E+03 0.509E+02 0.269E+01 -.211E+03 -.525E+02 0.614E-02 -.103E+01 0.163E+01 0.177E-04 -.394E-03 -.460E-03 -.131E+01 0.316E+02 -.225E+01 0.142E+01 -.310E+02 0.290E+01 -.744E-01 -.618E+00 -.660E+00 -.503E-04 0.108E-02 0.199E-03 -.271E+01 0.213E+03 -.504E+02 0.272E+01 -.212E+03 0.519E+02 -.152E-02 -.128E+01 -.148E+01 0.946E-05 -.615E-03 -.843E-04 -.118E+00 0.144E+03 0.328E+01 0.843E-01 -.144E+03 -.348E+01 0.306E-01 0.259E+00 0.163E+00 0.248E-05 -.323E-03 -.256E-03 0.668E+00 0.912E+02 0.192E+01 -.636E+00 -.907E+02 -.177E+01 -.470E-01 -.470E+00 -.137E+00 0.151E-04 0.941E-04 0.185E-05 -.108E+00 0.143E+03 -.339E+01 0.846E-01 -.144E+03 0.365E+01 0.201E-01 0.346E+00 -.247E+00 -.166E-05 -.313E-03 0.192E-03 -.175E+00 0.860E+02 0.285E+01 0.169E+00 -.863E+02 -.247E+01 0.497E-02 0.324E+00 -.416E+00 -.132E-04 0.192E-03 -.195E-04 0.103E+02 -.271E+02 0.335E+02 -.107E+02 0.261E+02 -.351E+02 0.450E+00 0.948E+00 0.163E+01 0.157E-03 0.251E-02 -.178E-03 -.573E+01 0.137E+01 -.442E+02 0.586E+01 -.215E+01 0.472E+02 -.113E+00 0.892E+00 -.313E+01 -.405E-03 0.271E-02 -.977E-03 0.239E+01 0.312E+02 -.332E-01 -.238E+01 -.306E+02 -.152E+00 -.302E-01 -.729E+00 0.201E+00 0.599E-04 0.175E-02 -.142E-03 -.283E+01 0.215E+03 0.507E+02 0.283E+01 -.214E+03 -.522E+02 -.227E-02 -.134E+01 0.152E+01 0.153E-04 -.508E-03 0.136E-03 -.172E+01 0.316E+02 -.274E+00 0.165E+01 -.310E+02 0.550E+00 0.652E-01 -.611E+00 -.231E+00 -.963E-04 0.158E-02 -.168E-03 -.275E+01 0.213E+03 -.519E+02 0.275E+01 -.212E+03 0.535E+02 0.582E-02 -.113E+01 -.157E+01 0.861E-05 -.215E-03 0.477E-03 0.752E+01 -.352E+03 -.387E+02 -.943E+01 0.352E+03 0.385E+02 0.180E+01 -.330E+00 0.192E+00 -.525E-02 0.546E-02 -.578E-02 -.140E+02 -.176E+03 0.166E+02 0.202E+02 0.171E+03 0.454E+00 -.624E+01 0.464E+01 -.172E+02 0.197E-02 0.104E-01 0.272E-02 0.611E+01 -.437E+03 0.172E+01 0.160E+02 0.458E+03 0.429E+01 -.222E+02 -.214E+02 -.604E+01 0.457E-03 0.350E-02 0.531E-03 0.259E+02 0.626E+03 0.500E+02 -.496E+02 -.647E+03 -.564E+02 0.236E+02 0.210E+02 0.641E+01 0.212E-03 -.583E-04 -.581E-03 0.262E+02 0.628E+03 -.500E+02 -.500E+02 -.649E+03 0.566E+02 0.238E+02 0.210E+02 -.657E+01 0.160E-03 -.142E-02 -.381E-03 -.713E+01 -.426E+03 0.797E+01 0.303E+02 0.447E+03 -.144E+02 -.231E+02 -.206E+02 0.646E+01 0.116E-03 0.425E-02 0.237E-04 -.489E+01 -.385E+03 -.109E+03 0.331E+02 0.397E+03 0.124E+03 -.281E+02 -.130E+02 -.154E+02 0.231E-02 0.670E-02 -.298E-02 0.263E+02 0.628E+03 0.507E+02 -.502E+02 -.649E+03 -.571E+02 0.239E+02 0.210E+02 0.646E+01 0.151E-03 -.126E-02 0.688E-03 0.258E+02 0.621E+03 -.502E+02 -.496E+02 -.642E+03 0.561E+02 0.237E+02 0.204E+02 -.585E+01 0.209E-03 0.197E-03 0.228E-03 0.218E+02 -.288E+03 0.276E+02 -.456E+02 0.285E+03 -.186E+01 0.238E+02 0.327E+01 -.257E+02 -.970E-03 0.599E-02 0.641E-03 -.511E+02 -.445E+03 -.141E+02 0.732E+02 0.467E+03 0.202E+02 -.220E+02 -.220E+02 -.616E+01 -.776E-03 0.411E-02 0.103E-02 0.259E+02 0.626E+03 0.501E+02 -.495E+02 -.647E+03 -.565E+02 0.236E+02 0.211E+02 0.635E+01 0.153E-03 -.188E-04 -.587E-03 0.262E+02 0.627E+03 -.499E+02 -.500E+02 -.648E+03 0.564E+02 0.238E+02 0.209E+02 -.651E+01 0.153E-03 -.146E-02 -.368E-03 -.420E+02 -.450E+03 0.904E+01 0.645E+02 0.470E+03 -.159E+02 -.225E+02 -.208E+02 0.688E+01 -.535E-03 0.334E-02 0.338E-03 -.142E+02 -.199E+03 -.224E+02 0.141E+02 0.193E+03 0.558E+01 0.131E+00 0.596E+01 0.169E+02 -.262E-02 0.967E-02 -.328E-02 0.261E+02 0.628E+03 0.508E+02 -.499E+02 -.649E+03 -.573E+02 0.238E+02 0.209E+02 0.646E+01 0.149E-03 -.124E-02 0.709E-03 0.262E+02 0.624E+03 -.505E+02 -.498E+02 -.644E+03 0.565E+02 0.237E+02 0.207E+02 -.599E+01 0.178E-03 0.184E-03 0.219E-03 0.405E+02 -.848E+02 0.317E+02 -.456E+02 0.857E+02 -.362E+02 0.509E+01 -.902E+00 0.448E+01 0.118E-03 0.520E-03 0.159E-03 -.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.528E+01 0.793E+00 -.468E+01 0.819E-04 -.296E-04 -.938E-05 -.417E+02 0.110E+03 0.313E+02 0.470E+02 -.111E+03 -.360E+02 -.530E+01 0.850E+00 0.471E+01 0.124E-03 -.297E-03 -.860E-04 0.423E+02 -.855E+02 -.283E+02 -.475E+02 0.866E+02 0.327E+02 0.518E+01 -.112E+01 -.441E+01 -.675E-04 0.639E-03 0.195E-03 0.448E+02 -.102E+03 0.242E+02 -.495E+02 0.106E+03 -.299E+02 0.455E+01 -.433E+01 0.551E+01 0.580E-03 0.774E-03 -.164E-03 -.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.860E+00 -.471E+01 0.116E-03 -.287E-03 0.146E-03 -.413E+02 0.109E+03 0.303E+02 0.466E+02 -.110E+03 -.350E+02 -.528E+01 0.873E+00 0.465E+01 0.166E-03 -.292E-04 -.134E-03 -.321E+02 -.122E+03 0.288E+02 0.369E+02 0.129E+03 -.298E+02 -.491E+01 -.631E+01 0.896E+00 0.157E-03 0.109E-02 0.159E-03 0.370E+02 -.811E+02 0.306E+02 -.422E+02 0.819E+02 -.351E+02 0.514E+01 -.803E+00 0.443E+01 -.103E-04 0.653E-03 0.162E-03 -.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.837E+00 -.468E+01 0.710E-04 -.354E-04 -.200E-04 -.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.857E+00 0.471E+01 0.107E-03 -.298E-03 -.731E-04 0.351E+02 -.854E+02 -.331E+02 -.402E+02 0.864E+02 0.376E+02 0.510E+01 -.103E+01 -.452E+01 -.289E-03 0.575E-03 0.238E-03 -.417E+02 0.110E+03 -.312E+02 0.470E+02 -.111E+03 0.359E+02 -.530E+01 0.840E+00 -.471E+01 0.116E-03 -.289E-03 0.146E-03 -.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.829E+00 0.466E+01 0.145E-03 -.271E-04 -.126E-03 0.595E+01 -.545E+02 -.647E+01 -.586E+01 0.478E+02 0.619E+01 -.109E+00 0.703E+01 0.340E+00 0.294E-03 -.218E-02 -.445E-03 0.594E+02 -.556E+03 -.106E+03 -.672E+02 0.570E+03 0.110E+03 0.749E+01 -.137E+02 -.336E+01 0.327E-02 0.587E-03 -.383E-02 -.223E+03 -.796E+03 -.707E+02 0.267E+03 0.812E+03 0.617E+02 -.439E+02 -.166E+02 0.886E+01 -.824E-02 0.188E-02 -.446E-02 0.903E+02 -.805E+03 0.357E+03 -.100E+03 0.819E+03 -.400E+03 0.987E+01 -.141E+02 0.426E+02 0.594E-02 0.197E-02 0.865E-02 0.444E+02 -.800E+03 -.332E+03 -.564E+02 0.817E+03 0.376E+03 0.120E+02 -.171E+02 -.438E+02 -.358E-02 0.215E-02 -.100E-01 0.205E+03 -.744E+03 -.138E+02 -.238E+03 0.753E+03 0.262E+02 0.329E+02 -.925E+01 -.126E+02 0.824E-02 0.343E-02 0.280E-02 0.232E+02 -.829E+03 -.406E+02 -.240E+02 0.877E+03 0.430E+02 0.815E+00 -.477E+02 -.239E+01 0.702E-03 -.880E-02 -.151E-02 -.237E+03 -.799E+03 0.260E+03 0.260E+03 0.811E+03 -.271E+03 -.237E+02 -.120E+02 0.972E+01 -.911E-02 0.951E-03 0.179E-01 ----------------------------------------------------------------------------------------------- -.650E+02 0.539E+02 0.353E+02 0.000E+00 0.568E-12 -.568E-13 0.650E+02 -.540E+02 -.352E+02 0.940E-03 0.832E-01 0.768E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50652 7.78912 0.68285 0.006612 -0.002830 -0.015079 6.51198 9.75539 4.81803 -0.008897 0.006288 0.019727 0.75915 7.78393 2.08835 0.008170 0.000614 0.023382 0.76013 9.71196 3.44251 0.014396 0.007698 0.016433 6.56774 13.71063 4.73733 0.038614 -0.067888 0.021395 0.80204 13.63086 3.33875 -0.054607 -0.018579 -0.049834 6.51325 11.61840 0.71415 0.029855 0.026065 -0.029522 6.47813 5.81639 4.79097 0.004329 0.006323 0.015082 0.76853 11.62077 2.09704 0.000289 0.015335 0.037150 0.72971 5.79756 3.40192 0.002470 0.003768 -0.003133 2.61735 16.73791 5.60658 0.026780 0.455720 -0.017328 6.50925 7.79877 6.12281 0.002535 -0.003612 -0.021208 6.51073 9.72841 10.17733 0.024383 0.009396 0.008142 0.76165 7.82382 7.52129 0.007043 0.017644 0.029440 0.76736 9.81212 8.80774 0.006296 0.019979 -0.056546 6.51298 13.60828 10.28646 0.059122 0.032499 0.025174 0.77998 13.74804 8.94049 0.010131 -0.207177 0.113078 6.52136 11.75093 6.09211 0.000277 0.020614 -0.030957 6.47822 5.79782 10.21483 0.004842 -0.000057 0.008115 0.76753 11.81546 7.50295 0.006703 0.032233 0.045885 0.73236 5.82400 8.83279 0.005403 0.016424 -0.020375 2.67481 7.79000 0.68271 -0.000578 -0.013427 -0.021163 2.67588 9.77534 4.81709 0.010968 0.019546 0.025402 4.59058 7.79138 2.08747 -0.005628 0.013654 0.032773 4.59641 9.71751 3.44829 -0.008316 0.024982 0.006364 2.73444 13.71124 4.68425 0.026807 0.370054 0.263011 4.65453 13.65465 3.34895 0.081790 -0.039177 -0.045150 2.69509 11.61367 0.73436 0.010887 -0.012682 -0.007904 2.64603 5.81368 4.78865 0.000392 0.024867 0.016284 4.61356 11.63781 2.11534 0.034595 -0.006286 -0.014851 4.56254 5.80574 3.40290 0.000504 -0.000813 -0.006997 2.67397 7.80421 6.11815 -0.002993 0.022305 -0.036527 2.68322 9.73326 10.18426 -0.015759 -0.019714 0.011115 4.59023 7.80794 7.51604 -0.003700 -0.001364 0.015424 4.59475 9.78316 8.80568 -0.001641 0.009996 -0.038026 2.67807 13.59037 10.31337 0.045459 -0.039949 0.080477 4.58358 13.66148 8.93785 0.016272 0.118355 -0.109894 2.68356 11.78718 6.09149 -0.017967 -0.082147 0.015578 2.64817 5.79720 10.21606 -0.001597 0.004700 0.012234 4.60093 11.76615 7.49453 -0.006823 -0.007691 0.043966 4.56258 5.81487 8.83007 0.000664 0.003842 -0.015611 4.58369 16.70420 8.07357 -0.117632 0.088868 0.034086 2.82697 15.10528 5.58133 -0.043112 -0.342030 -0.186874 0.85573 14.93221 2.27951 -0.008975 0.025687 -0.024181 2.56362 4.51137 5.85970 -0.001953 0.023388 -0.002863 0.64521 4.48732 2.34097 -0.002503 0.004107 0.004492 2.79239 14.91221 0.50602 0.025830 0.001824 0.028819 1.04699 15.26931 8.38072 0.094006 -0.146897 -0.040553 2.56202 4.49133 0.44445 -0.004097 -0.000468 -0.002259 0.64757 4.54047 7.73990 -0.003400 0.005284 0.007234 6.60714 14.99654 5.78167 0.087384 0.034952 0.046981 4.70960 14.96683 2.30246 0.024107 -0.011622 -0.012136 6.39311 4.51557 5.86311 -0.003313 -0.000916 -0.004591 4.47937 4.49740 2.33983 -0.004064 -0.003270 0.003636 6.59936 14.93565 0.47996 0.017572 0.003199 -0.024197 4.58364 15.07680 8.07796 -0.027763 -0.071856 0.038224 6.39450 4.49186 0.44293 -0.005273 -0.002700 -0.001853 4.47845 4.52628 7.74363 0.000114 -0.001574 0.003686 0.09098 15.02911 1.62608 -0.008222 -0.014164 0.011665 7.15281 4.43538 6.51617 0.005569 -0.003061 0.003033 1.40322 4.39984 1.68846 0.005992 -0.002374 -0.003307 2.02117 15.04017 1.14387 -0.023529 0.020941 0.019727 0.49664 15.74514 7.73614 -0.119077 0.173361 -0.130965 7.15233 4.40298 1.09551 0.006101 -0.002840 0.002445 1.40960 4.44851 7.09099 0.005130 0.002015 -0.001018 7.22102 15.75074 5.64617 -0.063061 0.051101 -0.062158 3.93749 15.04900 1.65482 -0.013734 0.025107 -0.016029 3.32284 4.42514 6.51226 0.005989 0.004828 0.001603 5.23735 4.40884 1.68749 0.006246 -0.003996 -0.005256 5.84035 15.05055 1.13464 -0.047309 0.014966 0.034206 3.32011 4.40509 1.09699 0.007018 -0.003879 0.004458 5.23920 4.44067 7.09215 0.006094 -0.004422 -0.002151 3.33587 19.06328 7.12571 -0.011926 0.305136 0.055883 3.43691 17.42594 7.00263 -0.369230 -0.151465 0.295861 6.06910 17.19600 7.77860 0.032306 0.009027 -0.075663 2.25925 17.20077 4.09982 -0.008880 0.013400 0.184165 4.20121 17.22703 9.52676 -0.029943 -0.025079 0.168431 1.04968 16.90876 6.17355 0.234075 -0.173002 -0.164839 3.31804 20.03823 7.17449 -0.026229 -0.088989 0.008303 4.31668 17.45731 5.32897 0.021611 -0.512095 -0.541569 ----------------------------------------------------------------------------------- total drift: 0.029562 0.002413 0.061561 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.3505990606 eV energy without entropy= -445.3191805319 energy(sigma->0) = -445.34012622 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.927 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.705 0.923 0.163 1.791 6 0.709 0.926 0.153 1.789 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.148 1.771 11 0.597 0.892 0.461 1.950 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.724 0.916 0.059 1.699 16 0.712 0.926 0.151 1.789 17 0.706 0.923 0.170 1.799 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.910 0.054 1.690 21 0.706 0.914 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.724 0.921 0.060 1.704 24 0.724 0.925 0.057 1.706 25 0.723 0.931 0.062 1.717 26 0.704 0.916 0.164 1.784 27 0.711 0.926 0.153 1.790 28 0.726 0.943 0.060 1.729 29 0.706 0.914 0.148 1.768 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.148 1.771 32 0.725 0.924 0.057 1.705 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.932 0.154 1.797 37 0.705 0.916 0.164 1.784 38 0.725 0.917 0.055 1.697 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.628 0.957 0.490 2.074 43 1.236 2.964 0.005 4.206 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.246 2.946 0.010 4.202 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.245 2.941 0.010 4.195 52 1.248 2.935 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.236 2.972 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 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.133 0.007 0.000 0.141 74 1.033 2.004 0.008 3.045 75 1.474 3.751 0.006 5.231 76 1.474 3.749 0.005 5.228 77 1.475 3.748 0.006 5.229 78 1.471 3.748 0.004 5.223 79 1.471 3.744 0.007 5.222 80 1.492 3.647 0.004 5.143 -------------------------------------------------- tot 61.83 110.30 5.00 177.13 total amount of memory used by VASP MPI-rank0 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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): 758.769 User time (sec): 757.010 System time (sec): 1.760 Elapsed time (sec): 758.847 Maximum memory used (kb): 1583952. Average memory used (kb): N/A Minor page faults: 161871 Major page faults: 0 Voluntary context switches: 7983