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 19:50:38 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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.104 0.537 0.307- 44 1.68 9 2.35 26 2.36 5 2.36 7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.337 0.658 0.523- 76 1.59 78 1.62 43 1.65 74 1.68 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.37 17 0.101 0.542 0.824- 48 1.65 36 2.35 16 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.36 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 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 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.349 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35 37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.37 40 2.38 38 0.349 0.464 0.563- 23 2.37 26 2.38 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39 42 0.603 0.660 0.740- 77 1.60 75 1.60 56 1.65 74 1.69 43 0.354 0.593 0.521- 26 1.64 11 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.127 0.599 0.753- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.595 0.595 0.743- 37 1.64 42 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.030 0.623 0.735- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.622 0.520- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.436 0.746 0.654- 79 1.01 74 0.467 0.685 0.631- 11 1.68 42 1.69 75 0.804 0.675 0.721- 42 1.60 76 0.361 0.679 0.386- 11 1.59 77 0.557 0.680 0.876- 42 1.60 78 0.132 0.668 0.549- 11 1.62 79 0.415 0.784 0.678- 73 1.01 80 0.593 0.745 0.512- 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) 0.848350840 0.307071070 0.063010580 0.848803920 0.385157710 0.444766970 0.098324060 0.307007330 0.193041740 0.098591500 0.383176750 0.317917140 0.855843860 0.541150350 0.436712000 0.103596180 0.537472530 0.307365750 0.849763150 0.458738390 0.064474930 0.845042140 0.229288560 0.442205850 0.099555710 0.458463780 0.193102970 0.094896650 0.228540750 0.313903510 0.337089090 0.658244500 0.522788420 0.848758820 0.307662520 0.564502080 0.849116420 0.383609560 0.938994420 0.098832050 0.308176000 0.693810050 0.099470120 0.386429430 0.812257520 0.850028160 0.537718960 0.948600260 0.101277150 0.541601010 0.823551310 0.850079380 0.464027450 0.562689790 0.844996240 0.228467870 0.942729200 0.099213690 0.465357720 0.693409210 0.095097990 0.229342300 0.814838170 0.348305990 0.307048030 0.063010960 0.348694030 0.385391190 0.444694650 0.598294900 0.307024570 0.192964090 0.598894040 0.383201490 0.317903200 0.354151550 0.539920610 0.433986420 0.605985450 0.538299290 0.308347060 0.350222830 0.458197140 0.066292180 0.345016330 0.229125700 0.442044540 0.600849660 0.458845700 0.193982960 0.595065360 0.228618130 0.313934630 0.348542880 0.307673380 0.564151680 0.349324130 0.383606130 0.939399970 0.598500830 0.307919620 0.693557810 0.599000430 0.385897430 0.812224800 0.349080890 0.536689110 0.951526140 0.596828120 0.539935890 0.823512950 0.349020630 0.464094780 0.562909680 0.345033230 0.228437600 0.942800500 0.599425070 0.464410350 0.692461750 0.594999430 0.229227880 0.814760340 0.602875960 0.660147360 0.739863340 0.353586590 0.593154030 0.520565880 0.111401830 0.589607220 0.211656190 0.333995890 0.177902020 0.541196700 0.083677370 0.176895440 0.215943920 0.362501850 0.588674670 0.047005320 0.127125870 0.598792900 0.752558800 0.333805710 0.176929540 0.041109010 0.084008040 0.178546080 0.714502820 0.854055230 0.593789060 0.526463680 0.614349160 0.589795920 0.211204460 0.833822080 0.178116350 0.541471170 0.583977910 0.177014570 0.215884600 0.861614170 0.589581330 0.044865800 0.595194350 0.595018980 0.743425530 0.833907510 0.176964770 0.041044080 0.583911230 0.178343780 0.714705400 0.011641950 0.593470370 0.151339830 0.933117290 0.174691720 0.601560260 0.182708690 0.173271120 0.155863500 0.262361470 0.593830420 0.106270180 0.030022170 0.622593190 0.734808620 0.932903920 0.173369980 0.101181550 0.183433830 0.174918760 0.654577800 0.940420170 0.622276780 0.519580640 0.513095910 0.593976830 0.152178210 0.433191050 0.174398330 0.601318140 0.682944670 0.173413900 0.155742060 0.761795340 0.594193110 0.105063980 0.432828580 0.173349650 0.101210520 0.683265710 0.174830220 0.654681280 0.436344170 0.745885030 0.654430790 0.467334500 0.685035090 0.630979280 0.804395050 0.674636070 0.720528490 0.361027190 0.679174780 0.385814530 0.557298680 0.680134160 0.875796570 0.131703320 0.668474220 0.549233440 0.415125750 0.783824100 0.677600050 0.593309620 0.745143940 0.511886750 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) 0.84835084 0.30707107 0.06301058 0.84880392 0.38515771 0.44476697 0.09832406 0.30700733 0.19304174 0.09859150 0.38317675 0.31791714 0.85584386 0.54115035 0.43671200 0.10359618 0.53747253 0.30736575 0.84976315 0.45873839 0.06447493 0.84504214 0.22928856 0.44220585 0.09955571 0.45846378 0.19310297 0.09489665 0.22854075 0.31390351 0.33708909 0.65824450 0.52278842 0.84875882 0.30766252 0.56450208 0.84911642 0.38360956 0.93899442 0.09883205 0.30817600 0.69381005 0.09947012 0.38642943 0.81225752 0.85002816 0.53771896 0.94860026 0.10127715 0.54160101 0.82355131 0.85007938 0.46402745 0.56268979 0.84499624 0.22846787 0.94272920 0.09921369 0.46535772 0.69340921 0.09509799 0.22934230 0.81483817 0.34830599 0.30704803 0.06301096 0.34869403 0.38539119 0.44469465 0.59829490 0.30702457 0.19296409 0.59889404 0.38320149 0.31790320 0.35415155 0.53992061 0.43398642 0.60598545 0.53829929 0.30834706 0.35022283 0.45819714 0.06629218 0.34501633 0.22912570 0.44204454 0.60084966 0.45884570 0.19398296 0.59506536 0.22861813 0.31393463 0.34854288 0.30767338 0.56415168 0.34932413 0.38360613 0.93939997 0.59850083 0.30791962 0.69355781 0.59900043 0.38589743 0.81222480 0.34908089 0.53668911 0.95152614 0.59682812 0.53993589 0.82351295 0.34902063 0.46409478 0.56290968 0.34503323 0.22843760 0.94280050 0.59942507 0.46441035 0.69246175 0.59499943 0.22922788 0.81476034 0.60287596 0.66014736 0.73986334 0.35358659 0.59315403 0.52056588 0.11140183 0.58960722 0.21165619 0.33399589 0.17790202 0.54119670 0.08367737 0.17689544 0.21594392 0.36250185 0.58867467 0.04700532 0.12712587 0.59879290 0.75255880 0.33380571 0.17692954 0.04110901 0.08400804 0.17854608 0.71450282 0.85405523 0.59378906 0.52646368 0.61434916 0.58979592 0.21120446 0.83382208 0.17811635 0.54147117 0.58397791 0.17701457 0.21588460 0.86161417 0.58958133 0.04486580 0.59519435 0.59501898 0.74342553 0.83390751 0.17696477 0.04104408 0.58391123 0.17834378 0.71470540 0.01164195 0.59347037 0.15133983 0.93311729 0.17469172 0.60156026 0.18270869 0.17327112 0.15586350 0.26236147 0.59383042 0.10627018 0.03002217 0.62259319 0.73480862 0.93290392 0.17336998 0.10118155 0.18343383 0.17491876 0.65457780 0.94042017 0.62227678 0.51958064 0.51309591 0.59397683 0.15217821 0.43319105 0.17439833 0.60131814 0.68294467 0.17341390 0.15574206 0.76179534 0.59419311 0.10506398 0.43282858 0.17334965 0.10121052 0.68326571 0.17483022 0.65468128 0.43634417 0.74588503 0.65443079 0.46733450 0.68503509 0.63097928 0.80439505 0.67463607 0.72052849 0.36102719 0.67917478 0.38581453 0.55729868 0.68013416 0.87579657 0.13170332 0.66847422 0.54923344 0.41512575 0.78382410 0.67760005 0.59330962 0.74514394 0.51188675 position of ions in cartesian coordinates (Angst): 6.50099732 7.77694333 0.68286204 6.50446932 9.75458120 4.82005529 0.75346710 7.77532904 2.09204353 0.75551652 9.70441101 3.44535070 6.55841708 13.70528199 4.73276149 0.79386789 13.61213679 3.33100255 6.51181999 11.61810021 0.69873158 6.47564242 5.80700793 4.79229977 0.76290536 11.61114539 2.09270709 0.72720252 5.78806874 3.40185395 2.58314741 16.67083186 5.66559403 6.50412371 7.79192251 6.11765581 6.50686404 9.71537244 10.17612667 0.75735988 7.80492701 7.51899990 0.76224948 9.78678903 8.80264593 6.51385079 13.61837792 10.28022765 0.77609693 13.71669550 8.92503967 6.51424330 11.75205200 6.09801555 6.47529069 5.78622297 10.21660145 0.76028443 11.78574269 7.51465590 0.72874541 5.80836896 8.83061311 2.66910363 7.77635982 0.68286616 2.67207722 9.76049436 4.81927154 4.58479365 7.77576566 2.09120201 4.58938492 9.70503758 3.44519963 2.71389874 13.67413735 4.70322367 4.64372710 13.63307548 3.34163726 2.68379257 11.60439241 0.71842559 2.64389464 5.80288330 4.79055161 4.60437103 11.62081797 2.10224377 4.56004536 5.79002848 3.40219121 2.67091894 7.79219756 6.11385844 2.67690574 9.71528557 10.18052172 4.58637171 7.79843388 7.51626631 4.59020020 9.77331549 8.80229134 2.67504177 13.59229574 10.31193618 4.57355357 13.67452434 8.92462395 2.67457999 11.75375722 6.10039856 2.64402414 5.78545635 10.21737415 4.59345425 11.76174941 7.50438802 4.55954013 5.80547113 8.82976964 4.61989877 16.71902407 8.01809138 2.70956940 15.02233759 5.64150779 0.85368336 14.93251038 2.29377316 2.55944390 4.50558214 5.86508935 0.64122805 4.48008929 2.34024041 2.77788793 14.90889243 0.50940887 0.97417825 15.16514874 8.15567538 2.55798654 4.48095292 0.44550903 0.64376201 4.52189373 7.74325283 6.54471063 15.03842049 5.70542378 4.70781905 14.93728943 2.28887765 6.38966198 4.51101030 5.86806385 4.47508112 4.48310640 2.33959754 6.60263555 14.93185468 0.48622234 4.56103382 15.06956969 8.05669576 6.39031664 4.48184516 0.44480537 4.47457015 4.51677024 7.74544824 0.08921343 15.03034928 1.64010909 7.15057110 4.42427744 6.51926494 1.40011496 4.38829904 1.68913327 2.01050218 15.03946798 1.15167757 0.23006289 15.76791965 7.96331207 7.14893603 4.39080279 1.09653076 1.40567178 4.43002750 7.09382981 7.20653380 15.75990619 5.63083049 3.93190527 15.04317599 1.64919483 3.31958634 4.41684699 6.51664103 5.23347330 4.39191511 1.68781720 5.83771387 15.04865354 1.13860567 3.31680869 4.39028791 1.09684472 5.23593346 4.42778512 7.09495125 3.34374901 18.89043345 7.09223662 3.58123101 17.34933570 6.83808651 6.16415971 17.08596804 7.80855458 2.76658746 17.20091631 4.18117237 4.27063551 17.22521376 9.49123514 1.00925571 16.92991179 5.95218559 3.18115013 19.85128592 7.34332792 4.54659095 18.87166445 5.54744980 -------------------------------------------------------------------------------------------------------- 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 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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 2356 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 : 1704 total energy-change (2. order) : 0.2088401E+04 (-0.1161033E+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 = 22699.01733433 -Hartree energ DENC = -36880.48328712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.54438730 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00359159 eigenvalues EBANDS = -539.76873702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.40064198 eV energy without entropy = 2088.39705038 energy(sigma->0) = 2088.39944478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2229720E+04 (-0.2139141E+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 = 22699.01733433 -Hartree energ DENC = -36880.48328712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.54438730 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00832031 eigenvalues EBANDS = -2769.47686186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.31939476 eV energy without entropy = -141.31107445 energy(sigma->0) = -141.31662132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3245300E+03 (-0.3210755E+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 = 22699.01733433 -Hartree energ DENC = -36880.48328712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.54438730 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03245416 eigenvalues EBANDS = -3093.98271442 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.84938118 eV energy without entropy = -465.81692701 energy(sigma->0) = -465.83856312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1233901E+02 (-0.1228873E+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 = 22699.01733433 -Hartree energ DENC = -36880.48328712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.54438730 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03129191 eigenvalues EBANDS = -3106.32288337 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.18838787 eV energy without entropy = -478.15709596 energy(sigma->0) = -478.17795723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4708673E+00 (-0.4706128E+00) number of electron 325.9999800 magnetization augmentation part 12.2455042 magnetization Broyden mixing: rms(total) = 0.42966E+01 rms(broyden)= 0.42934E+01 rms(prec ) = 0.44931E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -36880.48328712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.54438730 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03133830 eigenvalues EBANDS = -3106.79370429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.65925518 eV energy without entropy = -478.62791688 energy(sigma->0) = -478.64880908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3076727E+02 (-0.1466517E+02) number of electron 325.9999824 magnetization augmentation part 8.4416215 magnetization Broyden mixing: rms(total) = 0.38057E+01 rms(broyden)= 0.38034E+01 rms(prec ) = 0.40956E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5901 0.5901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37277.60160993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19894717 PAW double counting = 19929.10448045 -19260.32538445 entropy T*S EENTRO = -0.01344669 eigenvalues EBANDS = -2699.15417734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.89198225 eV energy without entropy = -447.87853556 energy(sigma->0) = -447.88750002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.6378066E+01 (-0.2790394E+02) number of electron 325.9999829 magnetization augmentation part 9.4290733 magnetization Broyden mixing: rms(total) = 0.20871E+01 rms(broyden)= 0.20842E+01 rms(prec ) = 0.22053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7790 1.1572 0.4008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37307.50853294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09101632 PAW double counting = 23995.14973736 -23325.10418047 entropy T*S EENTRO = -0.02866642 eigenvalues EBANDS = -2676.76863094 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.27004856 eV energy without entropy = -454.24138214 energy(sigma->0) = -454.26049309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.6091261E+01 (-0.8846183E+00) number of electron 325.9999829 magnetization augmentation part 9.5047355 magnetization Broyden mixing: rms(total) = 0.12861E+01 rms(broyden)= 0.12859E+01 rms(prec ) = 0.13963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1594 0.4552 0.9587 2.0642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37350.34825832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38967984 PAW double counting = 29227.12811149 -28557.65904585 entropy T*S EENTRO = 0.01053076 eigenvalues EBANDS = -2631.59901377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.17878732 eV energy without entropy = -448.18931808 energy(sigma->0) = -448.18229757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1824933E+01 (-0.2436672E+01) number of electron 325.9999831 magnetization augmentation part 8.9476917 magnetization Broyden mixing: rms(total) = 0.95690E+00 rms(broyden)= 0.95163E+00 rms(prec ) = 0.10243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9417 2.0549 0.9911 0.4326 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37377.35723952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.45465704 PAW double counting = 35068.85332379 -34400.46874619 entropy T*S EENTRO = 0.01516916 eigenvalues EBANDS = -2607.75022672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.35385390 eV energy without entropy = -446.36902306 energy(sigma->0) = -446.35891028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.7094340E+00 (-0.4917551E+00) number of electron 325.9999831 magnetization augmentation part 8.8854280 magnetization Broyden mixing: rms(total) = 0.10422E+01 rms(broyden)= 0.10415E+01 rms(prec ) = 0.11057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8456 1.9862 0.9846 0.4443 0.4064 0.4064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37378.81924766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56952708 PAW double counting = 35249.29602645 -34580.72099820 entropy T*S EENTRO = 0.01876304 eigenvalues EBANDS = -2605.88769914 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64441988 eV energy without entropy = -445.66318293 energy(sigma->0) = -445.65067423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7735723E+00 (-0.8406094E-01) number of electron 325.9999830 magnetization augmentation part 9.0017438 magnetization Broyden mixing: rms(total) = 0.71673E+00 rms(broyden)= 0.71634E+00 rms(prec ) = 0.77763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8680 1.8376 0.9601 0.8132 0.8132 0.4605 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37377.21259018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.19055819 PAW double counting = 34810.53270555 -34141.68999348 entropy T*S EENTRO = 0.02043180 eigenvalues EBANDS = -2606.61116800 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.87084759 eV energy without entropy = -444.89127939 energy(sigma->0) = -444.87765819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.1138572E-01 (-0.8141472E+00) number of electron 325.9999830 magnetization augmentation part 9.4619187 magnetization Broyden mixing: rms(total) = 0.70101E+00 rms(broyden)= 0.69466E+00 rms(prec ) = 0.81154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8998 2.1754 0.9316 0.9316 0.7631 0.7631 0.4494 0.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37375.92252521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.70623982 PAW double counting = 34060.00848800 -33390.78908587 entropy T*S EENTRO = -0.01481528 eigenvalues EBANDS = -2607.76974330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.88223331 eV energy without entropy = -444.86741802 energy(sigma->0) = -444.87729488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.1653782E+00 (-0.1019700E+00) number of electron 325.9999833 magnetization augmentation part 8.9557871 magnetization Broyden mixing: rms(total) = 0.74214E+00 rms(broyden)= 0.73591E+00 rms(prec ) = 0.79290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8722 2.2354 1.0433 1.0433 0.6802 0.6802 0.5838 0.4083 0.3031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37379.75846412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05881302 PAW double counting = 35058.46616573 -34389.32823300 entropy T*S EENTRO = 0.03318005 eigenvalues EBANDS = -2605.08752534 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71685512 eV energy without entropy = -444.75003517 energy(sigma->0) = -444.72791513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4847215E+00 (-0.1367406E+00) number of electron 325.9999825 magnetization augmentation part 9.0564328 magnetization Broyden mixing: rms(total) = 0.31125E+00 rms(broyden)= 0.30554E+00 rms(prec ) = 0.32623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7874 2.2074 1.0411 1.0411 0.7452 0.6142 0.6142 0.4150 0.3019 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37379.25759350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07421818 PAW double counting = 34790.15804232 -34120.78974870 entropy T*S EENTRO = -0.07763255 eigenvalues EBANDS = -2605.23862791 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23213363 eV energy without entropy = -444.15450108 energy(sigma->0) = -444.20625611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.5707592E-02 (-0.1882056E-01) number of electron 325.9999830 magnetization augmentation part 9.1494306 magnetization Broyden mixing: rms(total) = 0.10474E+00 rms(broyden)= 0.10286E+00 rms(prec ) = 0.10898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8741 2.0716 2.0716 0.9127 0.9127 0.6837 0.6837 0.5681 0.3996 0.2984 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37379.01201714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97172625 PAW double counting = 34760.85880291 -34091.45555277 entropy T*S EENTRO = -0.05076084 eigenvalues EBANDS = -2605.44924818 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23784122 eV energy without entropy = -444.18708038 energy(sigma->0) = -444.22092094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.2697014E+00 (-0.1671062E+00) number of electron 325.9999829 magnetization augmentation part 9.4336173 magnetization Broyden mixing: rms(total) = 0.71779E+00 rms(broyden)= 0.71530E+00 rms(prec ) = 0.80431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9241 2.3818 2.3818 0.9375 0.9375 0.9754 0.7195 0.4750 0.4750 0.4426 0.3042 0.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37374.86541029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.80463925 PAW double counting = 34487.40403713 -33817.84192424 entropy T*S EENTRO = -0.00576191 eigenvalues EBANDS = -2609.90233105 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50754258 eV energy without entropy = -444.50178067 energy(sigma->0) = -444.50562194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.2782550E+00 (-0.2311299E-01) number of electron 325.9999826 magnetization augmentation part 9.2237780 magnetization Broyden mixing: rms(total) = 0.35361E+00 rms(broyden)= 0.35285E+00 rms(prec ) = 0.37756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9120 2.1699 2.1699 1.5266 0.9854 0.9854 0.7400 0.4895 0.4895 0.4904 0.4552 0.3049 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37371.68868916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96642038 PAW double counting = 34531.62487764 -33862.04328735 entropy T*S EENTRO = -0.08436866 eigenvalues EBANDS = -2612.90344899 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22928760 eV energy without entropy = -444.14491894 energy(sigma->0) = -444.20116471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1808306E-01 (-0.5927920E-01) number of electron 325.9999831 magnetization augmentation part 9.1373503 magnetization Broyden mixing: rms(total) = 0.19918E+00 rms(broyden)= 0.19117E+00 rms(prec ) = 0.21031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8883 2.5342 1.4180 1.4180 1.0176 1.0176 0.8818 0.8818 0.4613 0.4613 0.5825 0.4323 0.3046 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37372.92271705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12543198 PAW double counting = 34769.28432592 -34099.79191592 entropy T*S EENTRO = -0.01445738 eigenvalues EBANDS = -2611.82724674 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24737066 eV energy without entropy = -444.23291328 energy(sigma->0) = -444.24255153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2497177E-01 (-0.3141817E-02) number of electron 325.9999829 magnetization augmentation part 9.1187060 magnetization Broyden mixing: rms(total) = 0.13531E+00 rms(broyden)= 0.13513E+00 rms(prec ) = 0.15421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8747 2.5199 1.6037 1.6037 0.8959 0.8959 0.9641 0.9641 0.6188 0.4785 0.4785 0.4249 0.3048 0.3557 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37373.65591098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17215655 PAW double counting = 34802.14307737 -34132.64956133 entropy T*S EENTRO = -0.04630538 eigenvalues EBANDS = -2611.13500720 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27234243 eV energy without entropy = -444.22603705 energy(sigma->0) = -444.25690730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.5344934E-02 (-0.1441858E-02) number of electron 325.9999829 magnetization augmentation part 9.1253270 magnetization Broyden mixing: rms(total) = 0.10474E+00 rms(broyden)= 0.10470E+00 rms(prec ) = 0.11996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9084 2.5644 1.9720 1.9720 0.9055 0.9055 0.6429 0.6429 0.7954 0.7243 0.6721 0.4766 0.4766 0.4344 0.3044 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37374.10189330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18088335 PAW double counting = 34820.69447693 -34151.20561571 entropy T*S EENTRO = -0.04666800 eigenvalues EBANDS = -2610.68738930 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26699750 eV energy without entropy = -444.22032949 energy(sigma->0) = -444.25144150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2637196E-02 (-0.3533448E-03) number of electron 325.9999830 magnetization augmentation part 9.1362951 magnetization Broyden mixing: rms(total) = 0.10053E+00 rms(broyden)= 0.10043E+00 rms(prec ) = 0.11414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 2.5318 1.9713 1.9713 1.0657 1.0657 0.8355 0.8355 0.8405 0.8405 0.4742 0.4742 0.5530 0.4797 0.4474 0.3045 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37373.70599899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18249681 PAW double counting = 34822.12602523 -34152.62919101 entropy T*S EENTRO = -0.03807384 eigenvalues EBANDS = -2611.10410143 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26963469 eV energy without entropy = -444.23156086 energy(sigma->0) = -444.25694341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4695360E-02 (-0.1003192E-02) number of electron 325.9999829 magnetization augmentation part 9.1561153 magnetization Broyden mixing: rms(total) = 0.47747E-01 rms(broyden)= 0.47569E-01 rms(prec ) = 0.54580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9990 2.6219 2.4263 2.4263 1.1504 1.1504 0.9248 0.9248 0.8388 0.8388 0.4812 0.4812 0.6403 0.6403 0.5570 0.4385 0.3045 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37373.18125130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15535464 PAW double counting = 34781.08262320 -34111.56943236 entropy T*S EENTRO = -0.04707200 eigenvalues EBANDS = -2611.60437006 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26493933 eV energy without entropy = -444.21786734 energy(sigma->0) = -444.24924867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.4537874E-02 (-0.1287260E-02) number of electron 325.9999830 magnetization augmentation part 9.1847938 magnetization Broyden mixing: rms(total) = 0.15318E-01 rms(broyden)= 0.14558E-01 rms(prec ) = 0.17726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0194 2.9069 2.4047 2.4047 1.2576 1.2576 0.9421 0.9421 0.8930 0.8930 0.7435 0.7435 0.4802 0.4802 0.5596 0.5596 0.4388 0.3045 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37373.21937907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15328306 PAW double counting = 34776.27782598 -34106.75580326 entropy T*S EENTRO = -0.05296061 eigenvalues EBANDS = -2611.57165185 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26947721 eV energy without entropy = -444.21651660 energy(sigma->0) = -444.25182367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2603691E-02 (-0.2778911E-03) number of electron 325.9999830 magnetization augmentation part 9.1910283 magnetization Broyden mixing: rms(total) = 0.26918E-01 rms(broyden)= 0.26861E-01 rms(prec ) = 0.31169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9913 2.9712 2.4302 2.4302 1.2949 1.2949 0.9503 0.9503 0.8538 0.7676 0.7676 0.7586 0.4803 0.4803 0.5573 0.5573 0.3045 0.4382 0.1369 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37373.17636328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16357281 PAW double counting = 34781.47284611 -34111.94928160 entropy T*S EENTRO = -0.05276205 eigenvalues EBANDS = -2611.62930142 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27208090 eV energy without entropy = -444.21931885 energy(sigma->0) = -444.25449355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.4626864E-03 (-0.2014157E-04) number of electron 325.9999830 magnetization augmentation part 9.1924351 magnetization Broyden mixing: rms(total) = 0.30240E-01 rms(broyden)= 0.30231E-01 rms(prec ) = 0.34929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0592 3.2112 2.5254 2.5254 1.3380 1.3380 1.0769 1.0769 0.9312 0.9312 0.9408 0.9408 0.6965 0.6965 0.4802 0.4802 0.5578 0.5578 0.4388 0.3045 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37373.06026674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16270468 PAW double counting = 34783.41327375 -34113.89081618 entropy T*S EENTRO = -0.05359880 eigenvalues EBANDS = -2611.74304884 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27254358 eV energy without entropy = -444.21894478 energy(sigma->0) = -444.25467732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.6321132E-03 (-0.8964059E-04) number of electron 325.9999830 magnetization augmentation part 9.1843510 magnetization Broyden mixing: rms(total) = 0.12973E-01 rms(broyden)= 0.12889E-01 rms(prec ) = 0.14951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0914 4.0770 2.4924 2.3096 1.4625 1.4625 1.2091 1.2091 0.9298 0.9298 1.0313 0.7630 0.7630 0.4802 0.4802 0.6489 0.6489 0.5713 0.5713 0.4388 0.3045 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37372.68479113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16514580 PAW double counting = 34786.21878329 -34116.69954442 entropy T*S EENTRO = -0.05180324 eigenvalues EBANDS = -2612.12017454 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27317570 eV energy without entropy = -444.22137246 energy(sigma->0) = -444.25590795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.6072433E-03 (-0.4642745E-04) number of electron 325.9999830 magnetization augmentation part 9.1826385 magnetization Broyden mixing: rms(total) = 0.10777E-01 rms(broyden)= 0.10747E-01 rms(prec ) = 0.11822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0704 4.2059 2.5539 1.9237 1.4217 1.4217 1.1573 1.1573 1.1741 0.9189 0.9189 0.9475 0.7233 0.7233 0.4802 0.4802 0.6706 0.6706 0.5593 0.5593 0.4388 0.3045 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37372.46201701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16209494 PAW double counting = 34785.62129551 -34116.10238900 entropy T*S EENTRO = -0.05100622 eigenvalues EBANDS = -2612.34096970 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27378294 eV energy without entropy = -444.22277672 energy(sigma->0) = -444.25678087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) :-0.2040770E-03 (-0.6824005E-05) number of electron 325.9999830 magnetization augmentation part 9.1819006 magnetization Broyden mixing: rms(total) = 0.66866E-02 rms(broyden)= 0.66369E-02 rms(prec ) = 0.78013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1064 4.5895 2.5932 1.9206 1.9206 1.4797 1.4797 0.9357 0.9357 0.9612 0.9612 0.8603 0.8603 0.8087 0.8087 0.4802 0.4802 0.6827 0.6827 0.5628 0.5628 0.4388 0.3045 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37372.33696166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16203385 PAW double counting = 34784.14584049 -34114.62642022 entropy T*S EENTRO = -0.05248605 eigenvalues EBANDS = -2612.46520197 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27398702 eV energy without entropy = -444.22150097 energy(sigma->0) = -444.25649167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.3532022E-03 (-0.1223217E-04) number of electron 325.9999830 magnetization augmentation part 9.1805157 magnetization Broyden mixing: rms(total) = 0.65107E-02 rms(broyden)= 0.64730E-02 rms(prec ) = 0.71952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 4.9222 2.6677 2.1665 2.1665 1.6671 1.6671 1.0740 1.0740 0.9125 0.9125 0.7987 0.7987 0.8147 0.8147 0.4802 0.4802 0.7867 0.7017 0.7017 0.5630 0.5630 0.4388 0.3045 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37372.18696032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16241755 PAW double counting = 34784.04518947 -34114.52532367 entropy T*S EENTRO = -0.05315185 eigenvalues EBANDS = -2612.61571995 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27434022 eV energy without entropy = -444.22118837 energy(sigma->0) = -444.25662294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1360 total energy-change (2. order) :-0.2017988E-03 (-0.2321063E-05) number of electron 325.9999829 magnetization augmentation part 9.1805783 magnetization Broyden mixing: rms(total) = 0.80784E-02 rms(broyden)= 0.80693E-02 rms(prec ) = 0.88020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2078 5.9435 2.8002 2.2452 2.2452 1.7084 1.7084 1.0211 1.0211 0.8976 0.8976 1.1032 0.9520 0.9520 0.8087 0.8087 0.4802 0.4802 0.7678 0.6739 0.6739 0.5625 0.5625 0.4388 0.3045 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37372.04410697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15874726 PAW double counting = 34780.58350285 -34111.06293870 entropy T*S EENTRO = -0.05354018 eigenvalues EBANDS = -2612.75541482 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27454202 eV energy without entropy = -444.22100184 energy(sigma->0) = -444.25669529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.8509259E-04 (-0.6479487E-05) number of electron 325.9999829 magnetization augmentation part 9.1786536 magnetization Broyden mixing: rms(total) = 0.26010E-02 rms(broyden)= 0.25595E-02 rms(prec ) = 0.26943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2225 6.3620 2.8408 2.1567 1.8300 1.8300 1.8638 1.1687 1.1687 1.0290 1.0290 0.9373 0.9373 1.1134 0.8224 0.8224 0.4802 0.4802 0.7627 0.7627 0.6902 0.6902 0.5628 0.5628 0.4388 0.3045 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37371.97837858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15990740 PAW double counting = 34782.01549326 -34112.49627731 entropy T*S EENTRO = -0.05265061 eigenvalues EBANDS = -2612.82192982 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27462711 eV energy without entropy = -444.22197651 energy(sigma->0) = -444.25707691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.5368915E-04 (-0.1750560E-05) number of electron 325.9999830 magnetization augmentation part 9.1788065 magnetization Broyden mixing: rms(total) = 0.15631E-02 rms(broyden)= 0.15537E-02 rms(prec ) = 0.16642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2490 6.5953 2.9509 2.0549 2.0549 2.1898 2.1898 1.2364 1.2364 1.0496 1.0496 0.9258 0.9258 0.8627 0.8627 0.9436 0.7704 0.7704 0.4802 0.4802 0.7324 0.6784 0.6784 0.5627 0.5627 0.4388 0.3045 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37371.98191186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16022574 PAW double counting = 34782.35675363 -34112.83827769 entropy T*S EENTRO = -0.05250714 eigenvalues EBANDS = -2612.81817202 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27468080 eV energy without entropy = -444.22217366 energy(sigma->0) = -444.25717842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.3047765E-04 (-0.6256605E-06) number of electron 325.9999830 magnetization augmentation part 9.1790347 magnetization Broyden mixing: rms(total) = 0.15213E-02 rms(broyden)= 0.15202E-02 rms(prec ) = 0.16789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 7.0892 3.0800 2.5021 2.1942 2.1942 1.4946 1.3896 1.3896 1.0318 1.0318 0.9278 0.9278 0.9908 0.9908 1.0010 0.8228 0.8228 0.4802 0.4802 0.7249 0.7249 0.6851 0.6851 0.5627 0.5627 0.4388 0.3045 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37371.97229272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15989086 PAW double counting = 34781.96968876 -34112.45127281 entropy T*S EENTRO = -0.05250328 eigenvalues EBANDS = -2612.82743063 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27471128 eV energy without entropy = -444.22220800 energy(sigma->0) = -444.25721018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1849163E-04 (-0.2478715E-06) number of electron 325.9999830 magnetization augmentation part 9.1789388 magnetization Broyden mixing: rms(total) = 0.94338E-03 rms(broyden)= 0.94083E-03 rms(prec ) = 0.10481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 7.2193 3.1953 2.5457 1.9821 1.9821 1.7254 1.7254 1.0758 1.0758 1.2219 0.9266 0.9266 1.0643 1.0643 0.8987 0.8987 0.8195 0.8195 0.7816 0.7816 0.4802 0.4802 0.6854 0.6854 0.5628 0.5628 0.4388 0.3045 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37371.96147989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16005138 PAW double counting = 34782.37576438 -34112.85757172 entropy T*S EENTRO = -0.05239087 eigenvalues EBANDS = -2612.83831158 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27472977 eV energy without entropy = -444.22233890 energy(sigma->0) = -444.25726615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7948725E-05 (-0.4289973E-06) number of electron 325.9999830 magnetization augmentation part 9.1789388 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22699.01733433 -Hartree energ DENC = -37371.94659968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16047476 PAW double counting = 34783.15079234 -34113.63278500 entropy T*S EENTRO = -0.05221432 eigenvalues EBANDS = -2612.85361436 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27473772 eV energy without entropy = -444.22252340 energy(sigma->0) = -444.25733295 -------------------------------------------------------------------------------------------------------- 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 -89.9200 2 -89.9471 3 -89.9180 4 -89.9182 5 -90.0573 6 -90.0658 7 -89.7847 8 -90.2534 9 -89.7806 10 -90.2471 11 -90.4623 12 -89.8849 13 -89.9205 14 -89.8949 15 -89.9706 16 -90.0565 17 -90.0330 18 -89.9013 19 -90.2450 20 -89.9136 21 -90.2551 22 -89.9148 23 -89.9591 24 -89.9176 25 -89.9170 26 -90.1362 27 -90.0635 28 -89.7576 29 -90.2577 30 -89.7792 31 -90.2454 32 -89.8913 33 -89.9198 34 -89.8928 35 -89.9658 36 -89.9986 37 -90.1374 38 -89.9195 39 -90.2425 40 -89.9322 41 -90.2542 42 -90.4586 43 -76.6083 44 -76.8462 45 -77.0257 46 -77.0281 47 -76.7787 48 -76.5455 49 -77.0265 50 -77.0276 51 -76.5303 52 -76.8154 53 -77.0196 54 -77.0250 55 -76.8256 56 -76.6299 57 -77.0283 58 -77.0228 59 -40.0370 60 -40.3282 61 -40.3609 62 -39.9917 63 -40.3987 64 -40.3587 65 -40.3315 66 -40.2998 67 -39.9733 68 -40.3357 69 -40.3579 70 -39.9777 71 -40.3595 72 -40.3274 73 -37.2146 74 -68.5544 75 -80.7683 76 -80.4288 77 -80.4892 78 -80.9061 79 -77.5780 80 -77.8735 E-fermi : -0.9667 XC(G=0): -5.5460 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1812 2.00000 2 -25.0976 2.00000 3 -24.5160 2.00000 4 -24.5056 2.00000 5 -21.7666 2.00000 6 -21.7445 2.00000 7 -21.7233 2.00000 8 -21.6344 2.00000 9 -21.2360 2.00000 10 -21.2353 2.00000 11 -21.2320 2.00000 12 -21.2298 2.00000 13 -21.0614 2.00000 14 -21.0296 2.00000 15 -20.8601 2.00000 16 -20.7962 2.00000 17 -20.7725 2.00000 18 -20.7351 2.00000 19 -20.6771 2.00000 20 -20.5946 2.00000 21 -20.5688 2.00000 22 -20.4751 2.00000 23 -15.4961 2.00000 24 -12.4215 2.00000 25 -11.7393 2.00000 26 -11.4233 2.00000 27 -11.3465 2.00000 28 -10.9907 2.00000 29 -10.9801 2.00000 30 -10.7934 2.00000 31 -10.6633 2.00000 32 -10.4865 2.00000 33 -10.4624 2.00000 34 -10.3575 2.00000 35 -10.3523 2.00000 36 -10.2457 2.00000 37 -10.2153 2.00000 38 -10.1267 2.00000 39 -10.1132 2.00000 40 -10.0892 2.00000 41 -9.7631 2.00000 42 -9.7083 2.00000 43 -9.6944 2.00000 44 -9.6702 2.00000 45 -9.5447 2.00000 46 -9.3712 2.00000 47 -9.3295 2.00000 48 -9.2177 2.00000 49 -9.1283 2.00000 50 -8.9189 2.00000 51 -8.8933 2.00000 52 -8.7575 2.00000 53 -8.7199 2.00000 54 -8.5194 2.00000 55 -8.3719 2.00000 56 -8.1684 2.00000 57 -8.0733 2.00000 58 -7.9943 2.00000 59 -7.8606 2.00000 60 -7.8472 2.00000 61 -7.7339 2.00000 62 -7.6930 2.00000 63 -7.6250 2.00000 64 -7.5247 2.00000 65 -7.1891 2.00000 66 -7.1009 2.00000 67 -7.0528 2.00000 68 -6.9934 2.00000 69 -6.9709 2.00000 70 -6.9257 2.00000 71 -6.9012 2.00000 72 -6.8872 2.00000 73 -6.8235 2.00000 74 -6.7399 2.00000 75 -6.6936 2.00000 76 -6.5891 2.00000 77 -6.4525 2.00000 78 -6.3539 2.00000 79 -6.2990 2.00000 80 -6.1263 2.00000 81 -5.9526 2.00000 82 -5.8950 2.00000 83 -5.8112 2.00000 84 -5.7720 2.00000 85 -5.7496 2.00000 86 -5.7396 2.00000 87 -5.6608 2.00000 88 -5.6335 2.00000 89 -5.5993 2.00000 90 -5.5218 2.00000 91 -5.3868 2.00000 92 -5.3665 2.00000 93 -5.2065 2.00000 94 -5.1708 2.00000 95 -5.1023 2.00000 96 -5.0527 2.00000 97 -5.0497 2.00000 98 -5.0197 2.00000 99 -4.9405 2.00000 100 -4.8956 2.00000 101 -4.8258 2.00000 102 -4.7941 2.00000 103 -4.7557 2.00000 104 -4.7406 2.00000 105 -4.7087 2.00000 106 -4.6882 2.00000 107 -4.6867 2.00000 108 -4.6032 2.00000 109 -4.5795 2.00000 110 -4.5366 2.00000 111 -4.5210 2.00000 112 -4.4761 2.00000 113 -4.4547 2.00000 114 -4.4397 2.00000 115 -4.4166 2.00000 116 -4.2689 2.00000 117 -4.2342 2.00000 118 -4.1725 2.00000 119 -4.1682 2.00000 120 -4.1165 2.00000 121 -4.1015 2.00000 122 -4.0372 2.00000 123 -3.8102 2.00000 124 -3.7963 2.00000 125 -3.7724 2.00000 126 -3.7573 2.00000 127 -3.6572 2.00000 128 -3.5904 2.00000 129 -3.5626 2.00000 130 -3.5411 2.00000 131 -3.5046 2.00000 132 -3.5002 2.00000 133 -3.2885 2.00000 134 -3.2468 2.00000 135 -3.2095 2.00000 136 -2.7101 2.00000 137 -2.6820 2.00000 138 -2.6149 2.00000 139 -2.5178 2.00000 140 -2.3911 2.00000 141 -2.3892 2.00000 142 -2.3790 2.00000 143 -2.3550 2.00000 144 -2.3061 2.00000 145 -2.3004 2.00000 146 -2.2900 2.00000 147 -2.2517 2.00000 148 -2.2305 2.00000 149 -2.2250 2.00000 150 -2.1667 2.00000 151 -2.0371 2.00000 152 -2.0225 2.00000 153 -2.0049 2.00000 154 -1.8806 2.00000 155 -1.8654 2.00000 156 -1.8114 2.00000 157 -1.7040 2.00000 158 -1.5389 2.00040 159 -1.5065 2.00091 160 -1.2660 2.05561 161 -1.0987 1.89031 162 -1.0370 1.55638 163 -0.9391 0.76877 164 -0.7131 -0.07038 165 0.2470 -0.00000 166 0.5634 -0.00000 167 0.5713 -0.00000 168 0.6415 -0.00000 169 0.6425 -0.00000 170 0.6500 -0.00000 171 0.8226 -0.00000 172 0.8480 -0.00000 173 0.8904 -0.00000 174 0.9294 -0.00000 175 0.9944 -0.00000 176 1.1391 -0.00000 177 1.1568 -0.00000 178 1.3061 -0.00000 179 1.4921 -0.00000 180 1.5180 -0.00000 181 1.6315 -0.00000 182 1.6373 -0.00000 183 2.0022 -0.00000 184 2.0129 -0.00000 185 2.0785 -0.00000 186 2.1536 -0.00000 187 2.1825 -0.00000 188 2.2131 -0.00000 189 2.3365 -0.00000 190 2.3800 -0.00000 191 2.3994 -0.00000 192 2.4267 -0.00000 193 2.4546 -0.00000 194 2.4899 -0.00000 195 2.4990 -0.00000 196 2.7416 -0.00000 197 2.7463 -0.00000 198 2.8091 -0.00000 199 2.9140 -0.00000 200 3.0843 -0.00000 201 3.1086 -0.00000 202 3.1197 -0.00000 203 3.1233 -0.00000 204 3.1388 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.1792 2.00000 2 -25.0983 2.00000 3 -24.5156 2.00000 4 -24.5048 2.00000 5 -21.7438 2.00000 6 -21.6095 2.00000 7 -21.6078 2.00000 8 -21.5765 2.00000 9 -21.5746 2.00000 10 -21.4708 2.00000 11 -21.4503 2.00000 12 -20.9167 2.00000 13 -20.9150 2.00000 14 -20.8767 2.00000 15 -20.8742 2.00000 16 -20.8534 2.00000 17 -20.7835 2.00000 18 -20.6834 2.00000 19 -20.6454 2.00000 20 -20.6416 2.00000 21 -20.5734 2.00000 22 -20.5680 2.00000 23 -15.4954 2.00000 24 -11.8939 2.00000 25 -11.8865 2.00000 26 -11.2637 2.00000 27 -11.2485 2.00000 28 -11.0348 2.00000 29 -10.9987 2.00000 30 -10.8860 2.00000 31 -10.8773 2.00000 32 -10.7817 2.00000 33 -10.6783 2.00000 34 -10.5902 2.00000 35 -10.5673 2.00000 36 -10.3967 2.00000 37 -10.3564 2.00000 38 -10.3476 2.00000 39 -10.2970 2.00000 40 -9.7719 2.00000 41 -9.7563 2.00000 42 -9.7299 2.00000 43 -9.6295 2.00000 44 -9.6118 2.00000 45 -9.4681 2.00000 46 -9.4507 2.00000 47 -9.4490 2.00000 48 -9.3873 2.00000 49 -9.3451 2.00000 50 -8.7336 2.00000 51 -8.7221 2.00000 52 -8.6915 2.00000 53 -8.5167 2.00000 54 -8.5098 2.00000 55 -8.4222 2.00000 56 -8.3202 2.00000 57 -8.1000 2.00000 58 -7.9410 2.00000 59 -7.8104 2.00000 60 -7.6025 2.00000 61 -7.5931 2.00000 62 -7.5278 2.00000 63 -7.5019 2.00000 64 -7.3874 2.00000 65 -7.2886 2.00000 66 -7.0728 2.00000 67 -6.9326 2.00000 68 -6.8860 2.00000 69 -6.8550 2.00000 70 -6.7864 2.00000 71 -6.7227 2.00000 72 -6.6773 2.00000 73 -6.5574 2.00000 74 -6.4227 2.00000 75 -6.1866 2.00000 76 -6.0831 2.00000 77 -6.0433 2.00000 78 -6.0219 2.00000 79 -5.9809 2.00000 80 -5.9145 2.00000 81 -5.8687 2.00000 82 -5.8559 2.00000 83 -5.7357 2.00000 84 -5.6766 2.00000 85 -5.6656 2.00000 86 -5.6038 2.00000 87 -5.5368 2.00000 88 -5.5065 2.00000 89 -5.4671 2.00000 90 -5.4353 2.00000 91 -5.4251 2.00000 92 -5.3925 2.00000 93 -5.3137 2.00000 94 -5.2661 2.00000 95 -5.2330 2.00000 96 -5.1747 2.00000 97 -5.0608 2.00000 98 -5.0486 2.00000 99 -5.0059 2.00000 100 -4.9980 2.00000 101 -4.9538 2.00000 102 -4.9444 2.00000 103 -4.9218 2.00000 104 -4.8342 2.00000 105 -4.7720 2.00000 106 -4.7303 2.00000 107 -4.7274 2.00000 108 -4.6861 2.00000 109 -4.6069 2.00000 110 -4.5749 2.00000 111 -4.5604 2.00000 112 -4.5158 2.00000 113 -4.4811 2.00000 114 -4.3877 2.00000 115 -4.3591 2.00000 116 -4.3236 2.00000 117 -4.3092 2.00000 118 -4.2515 2.00000 119 -4.2321 2.00000 120 -4.1215 2.00000 121 -4.1060 2.00000 122 -4.0305 2.00000 123 -3.9920 2.00000 124 -3.9575 2.00000 125 -3.8967 2.00000 126 -3.8834 2.00000 127 -3.8648 2.00000 128 -3.7416 2.00000 129 -3.6984 2.00000 130 -3.5116 2.00000 131 -3.4920 2.00000 132 -3.4242 2.00000 133 -3.3912 2.00000 134 -3.3311 2.00000 135 -3.3134 2.00000 136 -3.2516 2.00000 137 -3.1577 2.00000 138 -3.1408 2.00000 139 -3.1317 2.00000 140 -3.0821 2.00000 141 -2.9529 2.00000 142 -2.9277 2.00000 143 -2.7485 2.00000 144 -2.6790 2.00000 145 -2.3954 2.00000 146 -2.3912 2.00000 147 -2.2986 2.00000 148 -2.2799 2.00000 149 -2.2417 2.00000 150 -2.2308 2.00000 151 -2.2103 2.00000 152 -2.1434 2.00000 153 -2.0999 2.00000 154 -2.0802 2.00000 155 -1.9822 2.00000 156 -1.9738 2.00000 157 -1.9125 2.00000 158 -1.8951 2.00000 159 -1.8759 2.00000 160 -1.7611 2.00000 161 -1.7464 2.00000 162 -1.5365 2.00042 163 -1.0954 1.87735 164 -0.9471 0.83518 165 0.3130 -0.00000 166 0.3212 -0.00000 167 0.7800 -0.00000 168 0.7839 -0.00000 169 1.4773 -0.00000 170 1.5016 -0.00000 171 1.5560 -0.00000 172 1.5607 -0.00000 173 1.5737 -0.00000 174 1.5899 -0.00000 175 1.7254 -0.00000 176 1.7328 -0.00000 177 1.9206 -0.00000 178 1.9346 -0.00000 179 2.1360 -0.00000 180 2.1400 -0.00000 181 2.1941 -0.00000 182 2.2065 -0.00000 183 2.3001 -0.00000 184 2.3066 -0.00000 185 2.3188 -0.00000 186 2.3295 -0.00000 187 2.3482 -0.00000 188 2.3560 -0.00000 189 2.5374 -0.00000 190 2.5458 -0.00000 191 2.5715 -0.00000 192 2.5803 -0.00000 193 2.7460 -0.00000 194 2.7697 -0.00000 195 3.2643 -0.00000 196 3.2715 -0.00000 197 3.3595 -0.00000 198 3.3668 -0.00000 199 3.4298 -0.00000 200 3.4342 -0.00000 201 3.4622 -0.00000 202 3.4654 -0.00000 203 3.5588 -0.00000 204 3.5767 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.1806 2.00000 2 -25.0970 2.00000 3 -24.5154 2.00000 4 -24.5054 2.00000 5 -21.7498 2.00000 6 -21.7441 2.00000 7 -21.7410 2.00000 8 -21.6340 2.00000 9 -21.2355 2.00000 10 -21.2349 2.00000 11 -21.2324 2.00000 12 -21.2299 2.00000 13 -21.0613 2.00000 14 -21.0295 2.00000 15 -20.8640 2.00000 16 -20.7742 2.00000 17 -20.7694 2.00000 18 -20.7553 2.00000 19 -20.6795 2.00000 20 -20.5849 2.00000 21 -20.5682 2.00000 22 -20.4808 2.00000 23 -15.4960 2.00000 24 -12.1726 2.00000 25 -12.1410 2.00000 26 -11.5294 2.00000 27 -11.4865 2.00000 28 -10.8841 2.00000 29 -10.8176 2.00000 30 -10.4806 2.00000 31 -10.4114 2.00000 32 -10.3979 2.00000 33 -10.3893 2.00000 34 -10.3163 2.00000 35 -10.2268 2.00000 36 -10.2207 2.00000 37 -10.2002 2.00000 38 -10.1818 2.00000 39 -10.1515 2.00000 40 -10.1205 2.00000 41 -10.0998 2.00000 42 -9.7830 2.00000 43 -9.7323 2.00000 44 -9.7084 2.00000 45 -9.6999 2.00000 46 -9.4099 2.00000 47 -9.3733 2.00000 48 -9.3431 2.00000 49 -9.2352 2.00000 50 -8.8800 2.00000 51 -8.8468 2.00000 52 -8.8312 2.00000 53 -8.7898 2.00000 54 -8.3702 2.00000 55 -8.3267 2.00000 56 -8.3215 2.00000 57 -8.2956 2.00000 58 -8.0326 2.00000 59 -7.9122 2.00000 60 -7.7771 2.00000 61 -7.7628 2.00000 62 -7.5635 2.00000 63 -7.5049 2.00000 64 -7.0996 2.00000 65 -7.0525 2.00000 66 -6.9706 2.00000 67 -6.9488 2.00000 68 -6.9136 2.00000 69 -6.9079 2.00000 70 -6.9032 2.00000 71 -6.8919 2.00000 72 -6.8545 2.00000 73 -6.8031 2.00000 74 -6.7456 2.00000 75 -6.6567 2.00000 76 -6.6448 2.00000 77 -6.5461 2.00000 78 -6.3762 2.00000 79 -6.2485 2.00000 80 -6.2052 2.00000 81 -6.0522 2.00000 82 -6.0399 2.00000 83 -5.9220 2.00000 84 -5.7382 2.00000 85 -5.6763 2.00000 86 -5.6096 2.00000 87 -5.5662 2.00000 88 -5.5593 2.00000 89 -5.4951 2.00000 90 -5.4789 2.00000 91 -5.4753 2.00000 92 -5.4641 2.00000 93 -5.4541 2.00000 94 -5.4106 2.00000 95 -5.3389 2.00000 96 -5.2647 2.00000 97 -5.1781 2.00000 98 -5.0566 2.00000 99 -4.9680 2.00000 100 -4.9421 2.00000 101 -4.9178 2.00000 102 -4.8503 2.00000 103 -4.8468 2.00000 104 -4.7899 2.00000 105 -4.7401 2.00000 106 -4.6681 2.00000 107 -4.6453 2.00000 108 -4.6288 2.00000 109 -4.6150 2.00000 110 -4.5764 2.00000 111 -4.5025 2.00000 112 -4.4749 2.00000 113 -4.4620 2.00000 114 -4.3769 2.00000 115 -4.3291 2.00000 116 -4.3119 2.00000 117 -4.2889 2.00000 118 -4.2360 2.00000 119 -4.2062 2.00000 120 -4.0198 2.00000 121 -3.9596 2.00000 122 -3.7099 2.00000 123 -3.6843 2.00000 124 -3.6572 2.00000 125 -3.6323 2.00000 126 -3.5185 2.00000 127 -3.4961 2.00000 128 -3.4896 2.00000 129 -3.4845 2.00000 130 -3.4631 2.00000 131 -3.4235 2.00000 132 -3.2859 2.00000 133 -3.2104 2.00000 134 -3.1951 2.00000 135 -3.0337 2.00000 136 -3.0066 2.00000 137 -2.8651 2.00000 138 -2.8286 2.00000 139 -2.7555 2.00000 140 -2.7480 2.00000 141 -2.7091 2.00000 142 -2.6920 2.00000 143 -2.3388 2.00000 144 -2.3029 2.00000 145 -2.2549 2.00000 146 -2.2445 2.00000 147 -2.2301 2.00000 148 -2.2043 2.00000 149 -2.1266 2.00000 150 -2.0678 2.00000 151 -2.0426 2.00000 152 -2.0211 2.00000 153 -1.8770 2.00000 154 -1.7233 2.00000 155 -1.7101 2.00000 156 -1.6552 2.00001 157 -1.6324 2.00003 158 -1.5379 2.00041 159 -1.3147 2.03368 160 -1.3055 2.03761 161 -1.1379 2.00604 162 -1.1044 1.91187 163 -1.0572 1.68621 164 -0.9326 0.71641 165 0.2905 -0.00000 166 0.3488 -0.00000 167 0.8961 -0.00000 168 0.9091 -0.00000 169 0.9174 -0.00000 170 0.9261 -0.00000 171 1.0037 -0.00000 172 1.0127 -0.00000 173 1.0265 -0.00000 174 1.0350 -0.00000 175 1.0505 -0.00000 176 1.0591 -0.00000 177 1.1080 -0.00000 178 1.1445 -0.00000 179 1.4444 -0.00000 180 1.4603 -0.00000 181 1.5928 -0.00000 182 1.6425 -0.00000 183 1.6868 -0.00000 184 1.7521 -0.00000 185 1.7863 -0.00000 186 1.8099 -0.00000 187 1.9106 -0.00000 188 1.9320 -0.00000 189 2.0311 -0.00000 190 2.0462 -0.00000 191 2.3011 -0.00000 192 2.4097 -0.00000 193 2.4190 -0.00000 194 2.4273 -0.00000 195 2.4605 -0.00000 196 2.4907 -0.00000 197 2.5484 -0.00000 198 2.5973 -0.00000 199 2.8149 -0.00000 200 2.9011 -0.00000 201 3.0087 -0.00000 202 3.0760 -0.00000 203 3.0842 -0.00000 204 3.0993 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.1794 2.00000 2 -25.0987 2.00000 3 -24.5158 2.00000 4 -24.5049 2.00000 5 -21.7440 2.00000 6 -21.5965 2.00000 7 -21.5945 2.00000 8 -21.5914 2.00000 9 -21.5890 2.00000 10 -21.4710 2.00000 11 -21.4505 2.00000 12 -20.9030 2.00000 13 -20.9015 2.00000 14 -20.8896 2.00000 15 -20.8861 2.00000 16 -20.8575 2.00000 17 -20.7823 2.00000 18 -20.6811 2.00000 19 -20.6530 2.00000 20 -20.6238 2.00000 21 -20.5832 2.00000 22 -20.5681 2.00000 23 -15.4954 2.00000 24 -11.6647 2.00000 25 -11.6550 2.00000 26 -11.6371 2.00000 27 -11.6249 2.00000 28 -11.1037 2.00000 29 -11.0757 2.00000 30 -11.0682 2.00000 31 -11.0494 2.00000 32 -10.5980 2.00000 33 -10.5052 2.00000 34 -10.4832 2.00000 35 -10.4762 2.00000 36 -10.1448 2.00000 37 -9.9299 2.00000 38 -9.9203 2.00000 39 -9.9119 2.00000 40 -9.9048 2.00000 41 -9.9011 2.00000 42 -9.8732 2.00000 43 -9.8620 2.00000 44 -9.5572 2.00000 45 -9.5110 2.00000 46 -9.4889 2.00000 47 -9.4773 2.00000 48 -9.4484 2.00000 49 -9.3811 2.00000 50 -9.2968 2.00000 51 -9.2705 2.00000 52 -8.6653 2.00000 53 -8.2999 2.00000 54 -8.2845 2.00000 55 -8.2775 2.00000 56 -8.2713 2.00000 57 -8.2491 2.00000 58 -8.1998 2.00000 59 -7.9677 2.00000 60 -7.7416 2.00000 61 -7.5761 2.00000 62 -7.1470 2.00000 63 -7.0904 2.00000 64 -7.0681 2.00000 65 -7.0469 2.00000 66 -6.9593 2.00000 67 -6.9180 2.00000 68 -6.9024 2.00000 69 -6.8653 2.00000 70 -6.8462 2.00000 71 -6.8041 2.00000 72 -6.7266 2.00000 73 -6.5715 2.00000 74 -6.5264 2.00000 75 -6.5102 2.00000 76 -6.4731 2.00000 77 -6.1518 2.00000 78 -6.1147 2.00000 79 -6.0552 2.00000 80 -5.9559 2.00000 81 -5.8674 2.00000 82 -5.7407 2.00000 83 -5.7190 2.00000 84 -5.6772 2.00000 85 -5.6393 2.00000 86 -5.6189 2.00000 87 -5.5731 2.00000 88 -5.5576 2.00000 89 -5.4731 2.00000 90 -5.4046 2.00000 91 -5.3466 2.00000 92 -5.2836 2.00000 93 -5.2405 2.00000 94 -5.2298 2.00000 95 -5.2104 2.00000 96 -5.1714 2.00000 97 -5.1553 2.00000 98 -5.1440 2.00000 99 -5.1182 2.00000 100 -5.0652 2.00000 101 -4.9885 2.00000 102 -4.9079 2.00000 103 -4.8608 2.00000 104 -4.8064 2.00000 105 -4.7134 2.00000 106 -4.6904 2.00000 107 -4.6530 2.00000 108 -4.5938 2.00000 109 -4.4428 2.00000 110 -4.3896 2.00000 111 -4.3874 2.00000 112 -4.3843 2.00000 113 -4.3726 2.00000 114 -4.2860 2.00000 115 -4.2133 2.00000 116 -4.1975 2.00000 117 -4.1670 2.00000 118 -4.1220 2.00000 119 -4.1165 2.00000 120 -4.0984 2.00000 121 -4.0702 2.00000 122 -4.0633 2.00000 123 -4.0387 2.00000 124 -3.9952 2.00000 125 -3.9911 2.00000 126 -3.9134 2.00000 127 -3.9028 2.00000 128 -3.8475 2.00000 129 -3.8137 2.00000 130 -3.6990 2.00000 131 -3.6890 2.00000 132 -3.6229 2.00000 133 -3.5700 2.00000 134 -3.4048 2.00000 135 -3.3463 2.00000 136 -3.3155 2.00000 137 -3.2875 2.00000 138 -3.2259 2.00000 139 -3.0069 2.00000 140 -3.0002 2.00000 141 -2.9431 2.00000 142 -2.9362 2.00000 143 -2.6003 2.00000 144 -2.5554 2.00000 145 -2.5273 2.00000 146 -2.4890 2.00000 147 -2.4761 2.00000 148 -2.4720 2.00000 149 -2.4465 2.00000 150 -2.4346 2.00000 151 -2.2298 2.00000 152 -2.1436 2.00000 153 -1.9928 2.00000 154 -1.9650 2.00000 155 -1.9030 2.00000 156 -1.8789 2.00000 157 -1.8742 2.00000 158 -1.7988 2.00000 159 -1.7920 2.00000 160 -1.7514 2.00000 161 -1.7430 2.00000 162 -1.5366 2.00042 163 -1.0954 1.87726 164 -0.9447 0.81510 165 1.0781 -0.00000 166 1.0809 -0.00000 167 1.0956 -0.00000 168 1.0975 -0.00000 169 1.1785 -0.00000 170 1.1896 -0.00000 171 1.2062 -0.00000 172 1.2083 -0.00000 173 1.2616 -0.00000 174 1.2772 -0.00000 175 1.3225 -0.00000 176 1.3273 -0.00000 177 1.6973 -0.00000 178 1.7053 -0.00000 179 1.7210 -0.00000 180 1.7239 -0.00000 181 2.0748 -0.00000 182 2.0794 -0.00000 183 2.0924 -0.00000 184 2.1003 -0.00000 185 2.6020 -0.00000 186 2.6076 -0.00000 187 2.6446 -0.00000 188 2.6584 -0.00000 189 2.7138 -0.00000 190 2.7273 -0.00000 191 2.7896 -0.00000 192 2.8410 -0.00000 193 3.0706 -0.00000 194 3.0784 -0.00000 195 3.0790 -0.00000 196 3.0893 -0.00000 197 3.2472 -0.00000 198 3.2772 -0.00000 199 3.2798 -0.00000 200 3.3060 -0.00000 201 3.6904 -0.00000 202 3.7040 -0.00000 203 3.7267 -0.00000 204 3.7394 -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 19.202 26.795 0.001 0.001 0.000 0.003 0.003 0.000 26.795 37.395 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000 0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000 0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013 0.003 0.004 8.013 -0.001 -0.000 14.952 -0.001 -0.000 0.003 0.003 -0.001 8.013 -0.000 -0.001 14.952 -0.000 0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.952 total augmentation occupancy for first ion, spin component: 1 5.531 -2.063 -0.004 0.019 -0.003 0.005 -0.004 0.001 -2.063 0.883 -0.015 -0.027 0.002 0.001 0.005 -0.001 -0.004 -0.015 2.986 0.006 0.008 -0.667 0.003 -0.003 0.019 -0.027 0.006 2.895 0.005 0.003 -0.648 -0.001 -0.003 0.002 0.008 0.005 2.858 -0.003 -0.001 -0.634 0.005 0.001 -0.667 0.003 -0.003 0.157 -0.001 0.001 -0.004 0.005 0.003 -0.648 -0.001 -0.001 0.153 0.000 0.001 -0.001 -0.003 -0.001 -0.634 0.001 0.000 0.149 ------------------------ 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 28740.26187-34241.75889 28200.44870 86.91920 -38.46811 -65.10378 Hartree 33134.27482-27923.46584 32161.30544 60.84402 -36.51719 -52.15066 E(xc) -1327.61254 -1329.07194 -1327.15515 -0.00000 0.14818 -0.16338 Local -66127.43573 57904.04567-64598.07306 -153.62063 69.90081 109.39096 n-local 893.95257 910.34184 909.30648 1.26610 -2.59326 3.54726 augment -23.27257 -21.87005 -23.31192 -0.08963 1.02617 1.54524 Kinetic 4560.91426 4536.40841 4513.51940 3.48254 7.75838 1.61731 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.3606760 -20.8141377 -19.4034581 -1.1983920 1.2549766 -1.3170493 in kB -3.3217763 -15.8553191 -14.7807238 -0.9128837 0.9559874 -1.0032718 external PRESSURE = -11.3192731 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 ----------------------------------------------------------------------------------------------- -.291E+00 0.142E+03 0.265E+01 0.267E+00 -.142E+03 -.314E+01 0.254E-01 0.574E+00 0.490E+00 -.201E-05 -.123E-02 -.142E-03 0.302E-01 0.832E+02 -.226E+01 -.345E-01 -.834E+02 0.195E+01 -.421E-02 0.296E+00 0.313E+00 -.156E-04 -.305E-03 -.102E-03 -.194E+00 0.142E+03 -.229E+01 0.167E+00 -.143E+03 0.281E+01 0.289E-01 0.526E+00 -.512E+00 0.447E-05 -.121E-02 0.108E-03 0.387E+00 0.887E+02 -.915E+00 -.410E+00 -.882E+02 0.846E+00 0.161E-01 -.439E+00 0.755E-01 -.549E-06 -.363E-03 0.165E-03 0.344E+01 -.315E+02 0.556E+02 -.248E+01 0.321E+02 -.570E+02 -.955E+00 -.638E+00 0.151E+01 -.980E-04 0.320E-02 0.863E-03 0.112E+02 -.382E+02 -.332E+02 -.114E+02 0.372E+02 0.348E+02 0.137E+00 0.972E+00 -.166E+01 -.185E-04 0.256E-02 0.231E-03 -.815E+00 0.287E+02 0.795E+00 0.829E+00 -.281E+02 -.154E+01 -.218E-01 -.685E+00 0.764E+00 -.194E-04 0.669E-03 -.613E-05 -.292E+01 0.210E+03 0.519E+02 0.292E+01 -.209E+03 -.534E+02 -.291E-02 -.106E+01 0.146E+01 -.176E-04 -.183E-02 0.605E-04 0.213E+01 0.294E+02 -.838E+00 -.200E+01 -.287E+02 0.155E+01 -.141E+00 -.743E+00 -.745E+00 0.461E-05 0.678E-03 0.126E-03 -.293E+01 0.212E+03 -.505E+02 0.294E+01 -.210E+03 0.520E+02 -.535E-02 -.129E+01 -.144E+01 -.570E-05 -.197E-02 -.319E-03 -.133E+02 -.343E+03 0.162E+02 0.165E+02 0.344E+03 -.150E+02 -.320E+01 -.553E+00 -.127E+01 0.299E-02 0.728E-02 0.281E-02 -.367E+00 0.141E+03 0.288E+01 0.346E+00 -.141E+03 -.323E+01 0.238E-01 0.230E+00 0.354E+00 -.100E-04 -.107E-02 -.121E-03 -.356E+00 0.883E+02 0.103E+01 0.361E+00 -.878E+02 -.946E+00 0.886E-03 -.475E+00 -.929E-01 -.105E-04 -.429E-03 -.157E-03 -.221E+00 0.140E+03 -.362E+01 0.206E+00 -.141E+03 0.388E+01 0.182E-01 0.347E+00 -.257E+00 -.346E-05 -.110E-02 0.155E-03 0.287E+00 0.820E+02 0.262E+01 -.295E+00 -.823E+02 -.223E+01 0.172E-02 0.293E+00 -.387E+00 0.958E-05 -.363E-03 0.864E-04 -.427E+01 -.394E+02 0.359E+02 0.422E+01 0.385E+02 -.374E+02 0.631E-01 0.846E+00 0.156E+01 -.117E-04 0.257E-02 -.753E-04 0.128E+02 -.245E+02 -.430E+02 -.129E+02 0.254E+02 0.452E+02 0.826E-01 -.849E+00 -.214E+01 0.128E-03 0.339E-02 -.118E-02 -.480E-01 0.263E+02 0.138E+01 0.196E+00 -.255E+02 -.181E+01 -.153E+00 -.841E+00 0.420E+00 -.294E-04 0.123E-02 -.520E-04 -.291E+01 0.212E+03 0.508E+02 0.292E+01 -.211E+03 -.523E+02 -.486E-02 -.131E+01 0.145E+01 -.727E-05 -.209E-02 0.259E-03 0.189E+01 0.240E+02 -.224E+01 -.200E+01 -.232E+02 0.262E+01 0.100E+00 -.779E+00 -.399E+00 0.391E-04 0.128E-02 -.769E-04 -.285E+01 0.210E+03 -.522E+02 0.287E+01 -.209E+03 0.538E+02 -.127E-01 -.106E+01 -.155E+01 -.796E-05 -.194E-02 0.112E-04 -.107E+00 0.142E+03 0.260E+01 0.976E-01 -.143E+03 -.311E+01 0.772E-02 0.527E+00 0.511E+00 -.104E-05 -.123E-02 -.143E-03 0.311E-01 0.840E+02 -.221E+01 -.312E-01 -.843E+02 0.190E+01 0.612E-02 0.247E+00 0.292E+00 0.119E-04 -.298E-03 -.101E-03 -.319E+00 0.142E+03 -.232E+01 0.282E+00 -.143E+03 0.283E+01 0.361E-01 0.551E+00 -.505E+00 -.625E-05 -.120E-02 0.114E-03 -.249E+00 0.886E+02 -.839E+00 0.291E+00 -.881E+02 0.773E+00 -.397E-01 -.428E+00 0.685E-01 -.104E-05 -.338E-03 0.155E-03 -.312E+01 -.225E+01 0.542E+02 0.322E+01 0.227E+01 -.562E+02 -.110E+00 0.488E-01 0.205E+01 0.130E-03 0.338E-02 0.101E-02 -.777E+01 -.419E+02 -.384E+02 0.754E+01 0.410E+02 0.399E+02 0.241E+00 0.910E+00 -.152E+01 -.539E-04 0.280E-02 0.257E-03 0.537E+00 0.319E+02 0.305E+00 -.600E+00 -.310E+02 -.123E+01 0.767E-01 -.959E+00 0.954E+00 0.240E-04 0.667E-03 -.230E-04 -.280E+01 0.210E+03 0.517E+02 0.280E+01 -.209E+03 -.532E+02 -.577E-02 -.105E+01 0.151E+01 -.541E-05 -.184E-02 0.551E-04 -.130E+01 0.294E+02 -.208E+01 0.137E+01 -.287E+02 0.280E+01 -.413E-01 -.684E+00 -.739E+00 -.191E-04 0.702E-03 0.142E-03 -.287E+01 0.211E+03 -.506E+02 0.287E+01 -.210E+03 0.521E+02 0.388E-03 -.128E+01 -.142E+01 -.949E-05 -.196E-02 -.306E-03 -.194E+00 0.141E+03 0.317E+01 0.162E+00 -.142E+03 -.346E+01 0.315E-01 0.255E+00 0.292E+00 0.640E-05 -.107E-02 -.120E-03 0.357E+00 0.887E+02 0.123E+01 -.342E+00 -.883E+02 -.111E+01 -.200E-01 -.445E+00 -.121E+00 0.419E-05 -.410E-03 -.143E-03 -.251E+00 0.141E+03 -.335E+01 0.229E+00 -.141E+03 0.364E+01 0.211E-01 0.323E+00 -.300E+00 0.153E-05 -.109E-02 0.149E-03 -.346E+00 0.833E+02 0.238E+01 0.354E+00 -.836E+02 -.201E+01 -.708E-03 0.300E+00 -.359E+00 -.436E-05 -.362E-03 0.811E-04 0.115E+02 -.335E+02 0.344E+02 -.117E+02 0.325E+02 -.359E+02 0.246E+00 0.999E+00 0.156E+01 0.363E-04 0.269E-02 -.106E-03 -.470E+01 -.337E+00 -.475E+02 0.474E+01 0.350E+00 0.499E+02 -.925E-03 0.916E-01 -.248E+01 -.180E-03 0.324E-02 -.106E-02 0.957E+00 0.304E+02 0.381E+00 -.948E+00 -.297E+02 -.771E+00 -.364E-02 -.781E+00 0.403E+00 0.161E-04 0.128E-02 -.186E-04 -.289E+01 0.212E+03 0.508E+02 0.289E+01 -.211E+03 -.523E+02 -.285E-02 -.132E+01 0.145E+01 -.365E-05 -.208E-02 0.254E-03 -.216E+01 0.285E+02 -.165E+00 0.210E+01 -.279E+02 0.501E+00 0.717E-01 -.657E+00 -.331E+00 -.232E-04 0.126E-02 -.827E-04 -.284E+01 0.211E+03 -.522E+02 0.284E+01 -.209E+03 0.537E+02 -.294E-02 -.107E+01 -.151E+01 -.163E-04 -.196E-02 -.138E-05 0.149E+02 -.350E+03 -.251E+02 -.172E+02 0.350E+03 0.234E+02 0.232E+01 -.422E+00 0.145E+01 -.216E-02 0.664E-02 -.429E-02 -.181E+02 -.190E+03 0.139E+02 0.207E+02 0.185E+03 0.477E+01 -.262E+01 0.444E+01 -.188E+02 0.101E-02 0.102E-01 0.234E-02 0.100E+01 -.445E+03 -.345E+01 0.211E+02 0.467E+03 0.987E+01 -.221E+02 -.215E+02 -.641E+01 -.375E-03 0.527E-02 0.276E-03 0.260E+02 0.622E+03 0.502E+02 -.496E+02 -.643E+03 -.564E+02 0.237E+02 0.209E+02 0.623E+01 -.144E-03 -.289E-02 0.858E-04 0.262E+02 0.624E+03 -.501E+02 -.501E+02 -.645E+03 0.566E+02 0.239E+02 0.210E+02 -.647E+01 -.145E-03 -.359E-02 -.595E-03 -.337E+01 -.429E+03 0.114E+02 0.263E+02 0.450E+03 -.177E+02 -.230E+02 -.206E+02 0.637E+01 -.985E-04 0.539E-02 0.715E-04 -.238E+02 -.352E+03 -.817E+02 0.580E+02 0.358E+03 0.744E+02 -.342E+02 -.596E+01 0.730E+01 0.838E-03 0.754E-02 -.224E-02 0.263E+02 0.624E+03 0.504E+02 -.502E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.638E+01 -.137E-03 -.385E-02 0.220E-03 0.259E+02 0.619E+03 -.503E+02 -.496E+02 -.640E+03 0.562E+02 0.237E+02 0.206E+02 -.590E+01 -.139E-03 -.303E-02 0.287E-03 0.385E+02 -.307E+03 0.452E+02 -.650E+02 0.307E+03 -.227E+02 0.264E+02 0.418E+00 -.225E+02 -.278E-03 0.793E-02 0.927E-03 -.478E+02 -.440E+03 -.210E+02 0.700E+02 0.461E+03 0.269E+02 -.222E+02 -.213E+02 -.583E+01 -.613E-03 0.591E-02 0.480E-03 0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.617E+01 -.196E-03 -.284E-02 0.860E-04 0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.210E+02 -.644E+01 -.164E-03 -.363E-02 -.612E-03 -.449E+02 -.448E+03 0.710E+01 0.673E+02 0.469E+03 -.133E+02 -.224E+02 -.207E+02 0.616E+01 -.591E-03 0.508E-02 0.237E-03 -.686E+00 -.203E+03 -.152E+02 -.518E+00 0.199E+03 -.187E+01 0.116E+01 0.372E+01 0.171E+02 -.148E-02 0.984E-02 -.267E-02 0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.637E+01 -.169E-03 -.382E-02 0.226E-03 0.261E+02 0.620E+03 -.504E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.596E+01 -.177E-03 -.310E-02 0.272E-03 0.400E+02 -.854E+02 0.313E+02 -.451E+02 0.863E+02 -.358E+02 0.509E+01 -.909E+00 0.448E+01 -.207E-03 0.881E-03 -.907E-04 -.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.840E+00 -.466E+01 -.644E-04 -.437E-03 -.127E-04 -.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.882E+00 0.470E+01 -.389E-04 -.580E-03 -.335E-04 0.420E+02 -.862E+02 -.285E+02 -.472E+02 0.873E+02 0.329E+02 0.514E+01 -.114E+01 -.444E+01 0.413E-05 0.905E-03 0.511E-04 0.493E+02 -.115E+03 -.701E+01 -.555E+02 0.120E+03 0.532E+01 0.608E+01 -.528E+01 0.171E+01 0.138E-03 0.120E-02 -.336E-03 -.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.876E+00 -.470E+01 -.361E-04 -.590E-03 -.368E-04 -.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.875E+00 0.465E+01 -.363E-04 -.453E-03 0.674E-04 -.333E+02 -.119E+03 0.253E+02 0.385E+02 0.125E+03 -.258E+02 -.527E+01 -.606E+01 0.414E+00 0.133E-03 0.159E-02 0.181E-03 0.376E+02 -.826E+02 0.296E+02 -.428E+02 0.836E+02 -.340E+02 0.516E+01 -.969E+00 0.438E+01 -.182E-03 0.974E-03 -.624E-04 -.413E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.856E+00 -.467E+01 -.544E-04 -.444E-03 -.713E-05 -.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.878E+00 0.470E+01 -.354E-04 -.582E-03 -.411E-04 0.347E+02 -.857E+02 -.328E+02 -.397E+02 0.867E+02 0.372E+02 0.504E+01 -.103E+01 -.442E+01 -.131E-03 0.913E-03 0.100E-03 -.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.874E+00 -.470E+01 -.312E-04 -.596E-03 -.341E-04 -.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.855E+00 0.465E+01 -.558E-04 -.453E-03 0.739E-04 0.604E+01 -.582E+02 -.251E+01 -.523E+01 0.539E+02 0.115E+01 -.101E+01 0.568E+01 0.160E+01 0.819E-03 0.585E-03 -.991E-03 0.187E+02 -.484E+03 -.298E+02 -.215E+02 0.496E+03 0.322E+02 0.304E+01 -.112E+02 -.269E+01 0.284E-02 0.877E-02 -.343E-02 -.213E+03 -.754E+03 -.725E+02 0.256E+03 0.768E+03 0.656E+02 -.427E+02 -.142E+02 0.688E+01 -.395E-02 0.843E-02 -.474E-02 -.340E+01 -.757E+03 0.347E+03 0.996E+01 0.776E+03 -.393E+03 -.649E+01 -.190E+02 0.450E+02 0.381E-02 0.871E-02 0.693E-02 0.492E+02 -.781E+03 -.332E+03 -.600E+02 0.797E+03 0.376E+03 0.108E+02 -.168E+02 -.439E+02 -.127E-02 0.639E-02 -.706E-02 0.196E+03 -.743E+03 0.381E+02 -.236E+03 0.755E+03 -.296E+02 0.398E+02 -.117E+02 -.841E+01 0.329E-02 0.825E-02 0.198E-02 0.874E+02 -.847E+03 -.123E+03 -.935E+02 0.889E+03 0.132E+03 0.583E+01 -.426E+02 -.913E+01 0.423E-02 -.569E-02 -.590E-02 -.162E+03 -.819E+03 0.215E+03 0.164E+03 0.824E+03 -.218E+03 -.278E+01 -.632E+01 0.324E+01 -.378E-02 0.738E-04 0.660E-02 ----------------------------------------------------------------------------------------------- -.755E+02 0.506E+02 0.223E+02 0.284E-13 0.909E-12 0.142E-12 0.756E+02 -.507E+02 -.223E+02 0.320E-02 0.860E-01 -.894E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50100 7.77694 0.68286 0.001217 0.011999 -0.002448 6.50447 9.75458 4.82006 -0.008664 0.010089 -0.000451 0.75347 7.77533 2.09204 0.001595 0.002097 0.006115 0.75552 9.70441 3.44535 -0.006792 0.014023 0.006886 6.55842 13.70528 4.73276 0.007755 0.015860 0.022902 0.79387 13.61214 3.33100 -0.019652 -0.017750 -0.032261 6.51182 11.61810 0.69873 -0.008472 -0.009016 0.015997 6.47564 5.80701 4.79230 0.002871 -0.001058 -0.001091 0.76291 11.61115 2.09271 -0.017390 -0.017441 -0.031048 0.72720 5.78807 3.40185 0.003313 -0.000451 0.004187 2.58315 16.67083 5.66559 0.076828 0.010247 -0.066416 6.50412 7.79192 6.11766 0.002786 0.002081 0.001896 6.50686 9.71537 10.17613 0.005531 0.026308 -0.005046 0.75736 7.80493 7.51900 0.002755 0.002223 0.001496 0.76225 9.78679 8.80265 -0.006241 -0.015189 0.001907 6.51385 13.61838 10.28023 0.014129 -0.017820 0.042442 0.77610 13.71670 8.92504 -0.021044 0.075090 -0.004625 6.51424 11.75205 6.09802 -0.005227 0.000191 -0.014760 6.47529 5.78622 10.21660 0.003318 -0.001874 -0.005189 0.76028 11.78574 7.51466 -0.008050 -0.036328 -0.010930 0.72875 5.80837 8.83061 0.003537 0.008682 -0.004684 2.66910 7.77636 0.68287 -0.001720 -0.005152 -0.002966 2.67208 9.76049 4.81927 0.005891 -0.026662 -0.020473 4.58479 7.77577 2.09120 -0.001005 0.013851 0.012059 4.58938 9.70504 3.44520 0.002805 0.027926 0.002515 2.71390 13.67414 4.70322 -0.010904 0.064581 0.043323 4.64373 13.63308 3.34164 0.015918 -0.013389 0.004730 2.68379 11.60439 0.71843 0.013705 -0.016407 0.031299 2.64389 5.80288 4.79055 0.001262 0.009599 0.000350 4.60437 11.62082 2.10224 0.026641 -0.005567 -0.018680 4.56005 5.79003 3.40219 -0.000014 -0.001789 0.002338 2.67092 7.79220 6.11386 -0.000067 -0.001592 -0.000384 2.67691 9.71529 10.18052 -0.005184 0.002285 -0.005995 4.58637 7.79843 7.51627 -0.000537 -0.002609 -0.004570 4.59020 9.77332 8.80229 0.006805 -0.006488 0.002339 2.67504 13.59230 10.31194 0.026146 0.012875 0.026453 4.57355 13.67452 8.92462 0.041168 0.107245 -0.049615 2.67458 11.75376 6.10040 0.005153 -0.049353 0.013005 2.64402 5.78546 10.21737 -0.001269 -0.003313 -0.003159 4.59345 11.76175 7.50439 0.010129 -0.024024 0.005301 4.55954 5.80547 8.82977 -0.000413 0.003787 -0.000970 4.61990 16.71902 8.01809 -0.012804 -0.026600 -0.231686 2.70957 15.02234 5.64151 0.019469 0.123284 -0.106090 0.85368 14.93251 2.29377 -0.005066 0.000543 0.008969 2.55944 4.50558 5.86509 0.001171 0.008506 0.001116 0.64123 4.48009 2.34024 0.001647 0.000852 -0.000417 2.77789 14.90889 0.50941 0.010474 0.009819 0.007717 0.97418 15.16515 8.15568 -0.040911 -0.080662 0.040212 2.55799 4.48095 0.44551 0.001537 -0.002905 0.000890 0.64376 4.52189 7.74325 0.002072 0.002239 0.000913 6.54471 15.03842 5.70542 -0.004235 -0.022267 0.010564 4.70782 14.93729 2.28888 0.001926 0.009678 0.016773 6.38966 4.51101 5.86806 0.003106 -0.002365 -0.000065 4.47508 4.48311 2.33960 0.001714 -0.005139 0.000366 6.60264 14.93185 0.48622 0.008845 0.032393 -0.009958 4.56103 15.06957 8.05670 -0.043801 0.090686 0.014792 6.39032 4.48185 0.44481 0.000448 -0.001497 -0.000154 4.47457 4.51677 7.74545 0.002305 -0.001286 -0.000464 0.08921 15.03035 1.64011 -0.008732 0.008020 0.000568 7.15057 4.42428 6.51926 0.001121 -0.003233 -0.000921 1.40011 4.38830 1.68913 0.001314 -0.003161 0.001008 2.01050 15.03947 1.15168 -0.011726 0.004078 0.007164 0.23006 15.76792 7.96331 -0.068695 0.039017 0.015025 7.14894 4.39080 1.09653 0.000780 -0.004048 -0.000813 1.40567 4.43003 7.09383 0.000358 -0.001306 0.003006 7.20653 15.75991 5.63083 -0.036244 0.019390 -0.046573 3.93191 15.04318 1.64919 -0.003045 0.006890 0.002347 3.31959 4.41685 6.51664 0.001368 0.001970 -0.002277 5.23347 4.39192 1.68782 0.001576 -0.004768 0.000244 5.83771 15.04865 1.13861 0.000217 -0.007891 -0.011040 3.31681 4.39029 1.09684 0.001863 -0.003745 -0.000105 5.23593 4.42779 7.09495 0.002377 -0.002628 0.001070 3.34375 18.89043 7.09224 -0.199355 1.311547 0.236656 3.58123 17.34934 6.83809 0.290199 0.073979 -0.215380 6.16416 17.08597 7.80855 0.134580 0.008206 -0.018878 2.76659 17.20092 4.18117 0.074235 -0.104388 -0.116746 4.27064 17.22521 9.49124 -0.059214 0.005374 -0.078201 1.00926 16.92991 5.95219 -0.004701 0.037705 0.032802 3.18115 19.85129 7.34333 -0.215960 -0.624493 0.252046 4.54659 18.87166 5.54745 -0.008825 -1.039560 0.223741 ----------------------------------------------------------------------------------- total drift: 0.006617 0.025371 0.012642 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2747377187 eV energy without entropy= -444.2225233983 energy(sigma->0) = -444.25733295 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.924 0.057 1.705 2 0.723 0.925 0.061 1.709 3 0.725 0.925 0.057 1.706 4 0.723 0.931 0.062 1.717 5 0.705 0.922 0.166 1.793 6 0.711 0.925 0.153 1.789 7 0.726 0.935 0.059 1.720 8 0.706 0.915 0.149 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.625 0.946 0.477 2.049 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.921 0.060 1.704 16 0.711 0.923 0.152 1.786 17 0.706 0.923 0.166 1.794 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.915 0.055 1.697 21 0.706 0.915 0.149 1.770 22 0.725 0.925 0.057 1.706 23 0.723 0.924 0.061 1.708 24 0.725 0.925 0.057 1.706 25 0.723 0.931 0.062 1.716 26 0.705 0.919 0.171 1.795 27 0.711 0.921 0.153 1.785 28 0.726 0.941 0.060 1.727 29 0.706 0.914 0.148 1.769 30 0.726 0.936 0.058 1.720 31 0.706 0.916 0.149 1.772 32 0.725 0.925 0.057 1.707 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 0.930 0.154 1.795 37 0.704 0.918 0.170 1.792 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.624 0.946 0.481 2.051 43 1.238 2.965 0.005 4.209 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.245 2.942 0.010 4.197 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.944 0.010 4.197 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.237 2.966 0.005 4.208 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 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 0.147 0.006 0.000 0.153 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 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.125 0.006 0.000 0.132 74 0.997 2.095 0.006 3.099 75 1.473 3.754 0.005 5.232 76 1.475 3.750 0.006 5.231 77 1.475 3.748 0.006 5.228 78 1.472 3.755 0.005 5.232 79 1.473 3.727 0.006 5.206 80 1.496 3.570 0.001 5.066 -------------------------------------------------- tot 61.82 110.34 5.01 177.17 total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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): 790.122 User time (sec): 788.122 System time (sec): 2.000 Elapsed time (sec): 790.299 Maximum memory used (kb): 1598320. Average memory used (kb): N/A Minor page faults: 198271 Major page faults: 0 Voluntary context switches: 8626