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 20:43:57 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 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.35 9 2.35 7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.337 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.68 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36 17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.35 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.348 0.385 0.445- 32 2.35 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 2 2.36 24 2.36 23 2.36 26 0.355 0.539 0.432- 43 1.66 27 2.35 6 2.35 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.308 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.357 0.592 0.520- 11 1.63 26 1.66 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.121 0.598 0.748- 63 0.97 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 66 0.98 5 1.66 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.593 0.744- 42 1.63 37 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 0.152- 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 0.593 0.106- 47 1.01 63 0.022 0.622 0.738- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.941 0.621 0.519- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 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 0.453 0.724 0.641- 74 1.04 74 0.459 0.683 0.639- 73 1.04 11 1.68 42 1.69 75 0.801 0.674 0.721- 42 1.61 76 0.376 0.681 0.393- 11 1.59 77 0.561 0.680 0.878- 42 1.60 78 0.131 0.669 0.542- 11 1.62 79 0.441 0.792 0.654- 80 1.64 80 0.574 0.783 0.538- 79 1.64 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) 0.848282970 0.306973430 0.063211110 0.848527670 0.385200590 0.444843200 0.098161450 0.306912450 0.193112730 0.098310520 0.383193110 0.317981380 0.854769850 0.540894770 0.435724580 0.102861840 0.537252880 0.307966150 0.850433780 0.458553350 0.064714690 0.844763730 0.229134730 0.442061330 0.099335890 0.458387040 0.193020640 0.094691570 0.228407220 0.314182900 0.336995940 0.656148540 0.525424250 0.848546000 0.307560480 0.564514530 0.849240700 0.383552980 0.939043690 0.098665760 0.307931920 0.693516240 0.099261820 0.386037600 0.812168420 0.850734410 0.537294230 0.948825550 0.100603100 0.541179560 0.823514380 0.850098260 0.464021880 0.562906710 0.844785260 0.228354200 0.942601240 0.098844520 0.464837450 0.693253450 0.094888430 0.229190950 0.814971260 0.348069860 0.306901680 0.063244320 0.348487820 0.385113210 0.444590450 0.598162130 0.306896410 0.192956000 0.598707090 0.383213540 0.317798100 0.354706030 0.538673830 0.432315340 0.606419670 0.537568470 0.307877400 0.349610860 0.458071600 0.066469380 0.344768310 0.229037300 0.441987670 0.601055610 0.458542360 0.192771390 0.594730850 0.228443880 0.314138560 0.348466060 0.307525600 0.564243180 0.348978140 0.383472990 0.939360580 0.598408390 0.307716240 0.693398560 0.599043440 0.385548600 0.812362850 0.348325790 0.536474740 0.951104360 0.597635820 0.538387460 0.825559880 0.348807950 0.463418890 0.563659110 0.344782620 0.228319680 0.942697580 0.599575260 0.463708810 0.692164830 0.594741420 0.229123830 0.814946000 0.599785600 0.657737910 0.743089830 0.356639540 0.592242860 0.519878240 0.111402980 0.589715950 0.212441780 0.333925890 0.177781410 0.541304650 0.083676310 0.176726520 0.216027560 0.361963520 0.588753970 0.046514630 0.120512200 0.597904240 0.748141280 0.333781780 0.176721080 0.041044470 0.083963870 0.178246560 0.714764110 0.848109750 0.594701310 0.522372750 0.613913560 0.589628000 0.211445680 0.833785270 0.177943780 0.541552160 0.583861670 0.176758890 0.215990130 0.861590770 0.589677610 0.044405850 0.593837800 0.593483840 0.743964380 0.833876630 0.176768750 0.040995230 0.583847590 0.178136680 0.714898330 0.011680110 0.593187330 0.152033020 0.933044690 0.174695710 0.601745680 0.182649330 0.173288760 0.155814580 0.262026880 0.593454150 0.106177550 0.022055990 0.621851330 0.738400040 0.932802500 0.173373890 0.101279320 0.183294620 0.174840350 0.654675700 0.941344280 0.621309870 0.518852030 0.512796180 0.593356160 0.152147990 0.433101920 0.174485320 0.601527130 0.682798900 0.173359030 0.155736200 0.761774370 0.593716420 0.104821860 0.432731660 0.173322500 0.101293290 0.683161940 0.174819070 0.654764720 0.453166240 0.723935800 0.641459850 0.459186670 0.682831970 0.638541840 0.800912790 0.673784840 0.720640420 0.375954360 0.680510380 0.392554130 0.560775760 0.680376690 0.878052720 0.131100130 0.668642410 0.542140040 0.440750690 0.792217010 0.653882180 0.574171250 0.782967470 0.537676080 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) 0.84828297 0.30697343 0.06321111 0.84852767 0.38520059 0.44484320 0.09816145 0.30691245 0.19311273 0.09831052 0.38319311 0.31798138 0.85476985 0.54089477 0.43572458 0.10286184 0.53725288 0.30796615 0.85043378 0.45855335 0.06471469 0.84476373 0.22913473 0.44206133 0.09933589 0.45838704 0.19302064 0.09469157 0.22840722 0.31418290 0.33699594 0.65614854 0.52542425 0.84854600 0.30756048 0.56451453 0.84924070 0.38355298 0.93904369 0.09866576 0.30793192 0.69351624 0.09926182 0.38603760 0.81216842 0.85073441 0.53729423 0.94882555 0.10060310 0.54117956 0.82351438 0.85009826 0.46402188 0.56290671 0.84478526 0.22835420 0.94260124 0.09884452 0.46483745 0.69325345 0.09488843 0.22919095 0.81497126 0.34806986 0.30690168 0.06324432 0.34848782 0.38511321 0.44459045 0.59816213 0.30689641 0.19295600 0.59870709 0.38321354 0.31779810 0.35470603 0.53867383 0.43231534 0.60641967 0.53756847 0.30787740 0.34961086 0.45807160 0.06646938 0.34476831 0.22903730 0.44198767 0.60105561 0.45854236 0.19277139 0.59473085 0.22844388 0.31413856 0.34846606 0.30752560 0.56424318 0.34897814 0.38347299 0.93936058 0.59840839 0.30771624 0.69339856 0.59904344 0.38554860 0.81236285 0.34832579 0.53647474 0.95110436 0.59763582 0.53838746 0.82555988 0.34880795 0.46341889 0.56365911 0.34478262 0.22831968 0.94269758 0.59957526 0.46370881 0.69216483 0.59474142 0.22912383 0.81494600 0.59978560 0.65773791 0.74308983 0.35663954 0.59224286 0.51987824 0.11140298 0.58971595 0.21244178 0.33392589 0.17778141 0.54130465 0.08367631 0.17672652 0.21602756 0.36196352 0.58875397 0.04651463 0.12051220 0.59790424 0.74814128 0.33378178 0.17672108 0.04104447 0.08396387 0.17824656 0.71476411 0.84810975 0.59470131 0.52237275 0.61391356 0.58962800 0.21144568 0.83378527 0.17794378 0.54155216 0.58386167 0.17675889 0.21599013 0.86159077 0.58967761 0.04440585 0.59383780 0.59348384 0.74396438 0.83387663 0.17676875 0.04099523 0.58384759 0.17813668 0.71489833 0.01168011 0.59318733 0.15203302 0.93304469 0.17469571 0.60174568 0.18264933 0.17328876 0.15581458 0.26202688 0.59345415 0.10617755 0.02205599 0.62185133 0.73840004 0.93280250 0.17337389 0.10127932 0.18329462 0.17484035 0.65467570 0.94134428 0.62130987 0.51885203 0.51279618 0.59335616 0.15214799 0.43310192 0.17448532 0.60152713 0.68279890 0.17335903 0.15573620 0.76177437 0.59371642 0.10482186 0.43273166 0.17332250 0.10129329 0.68316194 0.17481907 0.65476472 0.45316624 0.72393580 0.64145985 0.45918667 0.68283197 0.63854184 0.80091279 0.67378484 0.72064042 0.37595436 0.68051038 0.39255413 0.56077576 0.68037669 0.87805272 0.13110013 0.66864241 0.54214004 0.44075069 0.79221701 0.65388218 0.57417125 0.78296747 0.53767608 position of ions in cartesian coordinates (Angst): 6.50047723 7.77447048 0.68503523 6.50235239 9.75566718 4.82088142 0.75222101 7.77292609 2.09281286 0.75336335 9.70482534 3.44604689 6.55018684 13.69880912 4.72206056 0.78824057 13.60657389 3.33750924 6.51695910 11.61341385 0.70132992 6.47350894 5.80311200 4.79073357 0.76122086 11.60920185 2.09181486 0.72563097 5.78468694 3.40488177 2.58243359 16.61774915 5.69415921 6.50249285 7.78933823 6.11779074 6.50781641 9.71393948 10.17666062 0.75608559 7.79874539 7.51581581 0.76065325 9.77686547 8.80168033 6.51926286 13.60762113 10.28266918 0.77093162 13.70602177 8.92463945 6.51438798 11.75191094 6.10036637 6.47367393 5.78334414 10.21521471 0.75745544 11.77256623 7.51296788 0.72713953 5.80453584 8.83205544 2.66729414 7.77265333 0.68539514 2.67049701 9.75345418 4.81814230 4.58377622 7.77251986 2.09111434 4.58795230 9.70534276 3.44406064 2.71814778 13.64256115 4.68511374 4.64705457 13.61456658 3.33654743 2.67910298 11.60121296 0.72034595 2.64199404 5.80064447 4.78993530 4.60594924 11.61313552 2.08911367 4.55748198 5.78561539 3.40440125 2.67033026 7.78845485 6.11485004 2.67425438 9.71191364 10.18009484 4.58566333 7.79328304 7.51454048 4.59052979 9.76448095 8.80378742 2.66925536 13.58686656 10.30736524 4.57974305 13.63530849 8.94680707 2.67295020 11.73663949 6.10852033 2.64210370 5.78246988 10.21625878 4.59460517 11.74398206 7.50117023 4.55756298 5.80283594 8.83178169 4.59621703 16.65800186 8.05305769 2.73296446 14.99926112 5.63405566 0.85369218 14.93526409 2.30228680 2.55890749 4.50252755 5.86625923 0.64121993 4.47581119 2.34114683 2.77376265 14.91090080 0.50409114 0.92349704 15.14264236 8.10780157 2.55780316 4.47567342 0.44480959 0.64342353 4.51430803 7.74608450 6.49914983 15.06152432 5.66108931 4.70448100 14.93303665 2.29149181 6.38937990 4.50663976 5.86894156 4.47419036 4.47663100 2.34074120 6.60245623 14.93429309 0.48123774 4.55063845 15.03069043 8.06253542 6.39008000 4.47688072 0.44427597 4.47408247 4.51152519 7.74753908 0.08950585 15.02318096 1.64762137 7.15001476 4.42437849 6.52127439 1.39966008 4.38874579 1.68860312 2.00793818 15.02993849 1.15067372 0.16901726 15.74913115 8.00223322 7.14815884 4.39090181 1.09759032 1.40460500 4.42804167 7.09489078 7.21361535 15.73541803 5.62293435 3.92960841 15.02745678 1.64886733 3.31890332 4.41905011 6.51890590 5.23235625 4.39052547 1.68775369 5.83755317 15.03658080 1.13598175 3.31606598 4.38960030 1.09774172 5.23513826 4.42750273 7.09585551 3.47265821 18.33454286 6.95166717 3.51879337 17.29353904 6.92004394 6.13747480 17.06440961 7.80976760 2.88097586 17.23474199 4.25421117 4.29728073 17.23135613 9.51568562 1.00463341 16.93417140 5.87531257 3.37751661 20.06384644 7.08629119 4.39993171 19.82959074 5.82693547 -------------------------------------------------------------------------------------------------------- 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 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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 2348 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2096784E+04 (-0.1159952E+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 = 22049.04751155 -Hartree energ DENC = -36232.16060471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78156931 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02558504 eigenvalues EBANDS = -529.99755233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.78386174 eV energy without entropy = 2096.75827671 energy(sigma->0) = 2096.77533340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2148 total energy-change (2. order) :-0.2236446E+04 (-0.2149331E+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 = 22049.04751155 -Hartree energ DENC = -36232.16060471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78156931 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00357687 eigenvalues EBANDS = -2766.42147566 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.66206975 eV energy without entropy = -139.66564662 energy(sigma->0) = -139.66326204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3221250E+03 (-0.3184540E+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 = 22049.04751155 -Hartree energ DENC = -36232.16060471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78156931 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01353601 eigenvalues EBANDS = -3088.55644357 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.78707852 eV energy without entropy = -461.80061453 energy(sigma->0) = -461.79159052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1374381E+02 (-0.1346904E+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 = 22049.04751155 -Hartree energ DENC = -36232.16060471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78156931 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02315364 eigenvalues EBANDS = -3102.26356621 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.53089081 eV energy without entropy = -475.50773717 energy(sigma->0) = -475.52317293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.5086655E+00 (-0.5082506E+00) number of electron 325.9999648 magnetization augmentation part 12.3520994 magnetization Broyden mixing: rms(total) = 0.43404E+01 rms(broyden)= 0.43373E+01 rms(prec ) = 0.45465E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36232.16060471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78156931 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02530431 eigenvalues EBANDS = -3102.77008107 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.03955634 eV energy without entropy = -476.01425203 energy(sigma->0) = -476.03112157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1894300E+02 (-0.1966620E+02) number of electron 325.9999693 magnetization augmentation part 7.8796637 magnetization Broyden mixing: rms(total) = 0.41112E+01 rms(broyden)= 0.41093E+01 rms(prec ) = 0.45102E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5394 0.5394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36618.67095885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.11755057 PAW double counting = 19961.30664671 -19292.93588647 entropy T*S EENTRO = 0.02012985 eigenvalues EBANDS = -2717.86342209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.09655453 eV energy without entropy = -457.11668438 energy(sigma->0) = -457.10326448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4966556E+01 (-0.4233444E+01) number of electron 325.9999688 magnetization augmentation part 9.6084172 magnetization Broyden mixing: rms(total) = 0.22020E+01 rms(broyden)= 0.21994E+01 rms(prec ) = 0.23432E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7622 1.1616 0.3629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36657.59127530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52520680 PAW double counting = 23588.57034322 -22918.15695469 entropy T*S EENTRO = -0.02022577 eigenvalues EBANDS = -2674.38647852 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.12999850 eV energy without entropy = -452.10977273 energy(sigma->0) = -452.12325658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6793616E+01 (-0.9658210E+00) number of electron 325.9999686 magnetization augmentation part 9.2515586 magnetization Broyden mixing: rms(total) = 0.10539E+01 rms(broyden)= 0.10489E+01 rms(prec ) = 0.10884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 1.5194 0.9353 0.3710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36702.39088793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37282921 PAW double counting = 29103.18146557 -28433.72199794 entropy T*S EENTRO = -0.05780337 eigenvalues EBANDS = -2626.64937364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.33638233 eV energy without entropy = -445.27857896 energy(sigma->0) = -445.31711454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.4345565E+00 (-0.5206161E+00) number of electron 325.9999666 magnetization augmentation part 8.9768403 magnetization Broyden mixing: rms(total) = 0.87679E+00 rms(broyden)= 0.87180E+00 rms(prec ) = 0.90677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9046 1.5872 0.3864 0.8872 0.7575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36730.54574433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.07751596 PAW double counting = 32927.33852855 -32258.25819582 entropy T*S EENTRO = 0.01703695 eigenvalues EBANDS = -2601.46035294 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90182588 eV energy without entropy = -444.91886283 energy(sigma->0) = -444.90750486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.5333252E+00 (-0.2258544E+00) number of electron 325.9999682 magnetization augmentation part 9.1913942 magnetization Broyden mixing: rms(total) = 0.28833E+00 rms(broyden)= 0.28496E+00 rms(prec ) = 0.29975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0532 2.1766 1.0690 1.0690 0.3882 0.5633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36743.44791364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.06356834 PAW double counting = 33754.79151663 -33085.53501911 entropy T*S EENTRO = -0.02894406 eigenvalues EBANDS = -2589.14109461 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36850069 eV energy without entropy = -444.33955663 energy(sigma->0) = -444.35885267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1154792E-02 (-0.2870842E-01) number of electron 325.9999680 magnetization augmentation part 9.1483884 magnetization Broyden mixing: rms(total) = 0.10776E+00 rms(broyden)= 0.10770E+00 rms(prec ) = 0.11352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1101 2.3838 1.5174 0.3884 0.8802 0.8802 0.6107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36759.85978337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92099299 PAW double counting = 35070.53415644 -34401.17468790 entropy T*S EENTRO = -0.01848648 eigenvalues EBANDS = -2574.70123291 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36965548 eV energy without entropy = -444.35116900 energy(sigma->0) = -444.36349332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.5071031E-02 (-0.7590405E-02) number of electron 325.9999680 magnetization augmentation part 9.1776352 magnetization Broyden mixing: rms(total) = 0.10578E+00 rms(broyden)= 0.10515E+00 rms(prec ) = 0.11826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0644 2.2701 1.6530 0.9756 0.9756 0.3890 0.5937 0.5937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36763.27537768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27361736 PAW double counting = 35172.94093256 -34503.45061931 entropy T*S EENTRO = -0.02950335 eigenvalues EBANDS = -2571.76316184 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37472651 eV energy without entropy = -444.34522316 energy(sigma->0) = -444.36489206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2726689E-02 (-0.2695018E-02) number of electron 325.9999679 magnetization augmentation part 9.1045684 magnetization Broyden mixing: rms(total) = 0.89965E-01 rms(broyden)= 0.88640E-01 rms(prec ) = 0.95103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1107 2.3550 2.3550 0.9801 0.9801 0.6847 0.6847 0.3911 0.4548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36761.86954173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27075714 PAW double counting = 35093.01977674 -34423.52463995 entropy T*S EENTRO = -0.02411088 eigenvalues EBANDS = -2573.17362688 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37199982 eV energy without entropy = -444.34788894 energy(sigma->0) = -444.36396286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1523123E-03 (-0.1740560E-02) number of electron 325.9999679 magnetization augmentation part 9.1469273 magnetization Broyden mixing: rms(total) = 0.18970E-01 rms(broyden)= 0.18436E-01 rms(prec ) = 0.22073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1384 2.4059 2.4059 1.1844 1.0185 1.0185 0.7780 0.6293 0.3951 0.4098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36761.91488076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24406575 PAW double counting = 34931.62328408 -34262.04405044 entropy T*S EENTRO = -0.01850523 eigenvalues EBANDS = -2573.19145128 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37215213 eV energy without entropy = -444.35364690 energy(sigma->0) = -444.36598372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.3551166E-02 (-0.3384285E-03) number of electron 325.9999679 magnetization augmentation part 9.1567536 magnetization Broyden mixing: rms(total) = 0.24825E-01 rms(broyden)= 0.24756E-01 rms(prec ) = 0.28385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 2.6406 1.9507 1.9507 0.9960 0.9960 0.8794 0.7943 0.6297 0.3929 0.4221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36763.08244426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31578256 PAW double counting = 34915.91200066 -34246.33123864 entropy T*S EENTRO = -0.01874702 eigenvalues EBANDS = -2572.10044236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37570330 eV energy without entropy = -444.35695628 energy(sigma->0) = -444.36945429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1762950E-02 (-0.1179938E-03) number of electron 325.9999679 magnetization augmentation part 9.1432674 magnetization Broyden mixing: rms(total) = 0.64168E-02 rms(broyden)= 0.60377E-02 rms(prec ) = 0.84346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2187 2.8974 2.3779 2.0645 0.9760 0.9760 0.9328 0.9328 0.7978 0.6307 0.3925 0.4276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36763.94883326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37411929 PAW double counting = 34926.85892328 -34257.28947883 entropy T*S EENTRO = -0.01906483 eigenvalues EBANDS = -2571.28251765 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37746625 eV energy without entropy = -444.35840141 energy(sigma->0) = -444.37111130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2792850E-02 (-0.5742028E-04) number of electron 325.9999679 magnetization augmentation part 9.1394053 magnetization Broyden mixing: rms(total) = 0.11498E-01 rms(broyden)= 0.11423E-01 rms(prec ) = 0.12750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2386 3.1304 2.2942 2.2942 0.9721 0.9721 1.0613 0.9109 0.8913 0.8913 0.6273 0.3926 0.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36764.38278860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38362069 PAW double counting = 34908.35664120 -34238.78730717 entropy T*S EENTRO = -0.01961547 eigenvalues EBANDS = -2570.86019551 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38025910 eV energy without entropy = -444.36064363 energy(sigma->0) = -444.37372061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1971121E-02 (-0.4244261E-04) number of electron 325.9999679 magnetization augmentation part 9.1453864 magnetization Broyden mixing: rms(total) = 0.27967E-02 rms(broyden)= 0.26828E-02 rms(prec ) = 0.38135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 3.4296 2.3842 2.3842 0.9768 0.9768 1.1142 1.1142 0.9328 0.9328 0.7943 0.6296 0.3926 0.4257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36764.72750649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37980128 PAW double counting = 34903.08454993 -34233.51227360 entropy T*S EENTRO = -0.01896818 eigenvalues EBANDS = -2570.51721890 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38223022 eV energy without entropy = -444.36326204 energy(sigma->0) = -444.37590749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1606689E-02 (-0.2150256E-04) number of electron 325.9999679 magnetization augmentation part 9.1450111 magnetization Broyden mixing: rms(total) = 0.21758E-02 rms(broyden)= 0.21681E-02 rms(prec ) = 0.26457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 4.5194 2.6849 2.4379 1.8819 0.9779 0.9779 1.0033 1.0033 1.0137 0.8012 0.8012 0.6284 0.3926 0.4255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36765.02643648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38548207 PAW double counting = 34908.93608781 -34239.36444861 entropy T*S EENTRO = -0.01914039 eigenvalues EBANDS = -2570.22476706 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38383691 eV energy without entropy = -444.36469652 energy(sigma->0) = -444.37745678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1087596E-02 (-0.1405393E-04) number of electron 325.9999679 magnetization augmentation part 9.1457856 magnetization Broyden mixing: rms(total) = 0.20630E-02 rms(broyden)= 0.20538E-02 rms(prec ) = 0.23334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 5.4944 2.8358 2.4038 1.9312 1.1772 1.1772 0.9946 0.9946 1.0074 1.0074 0.7972 0.7972 0.6283 0.3926 0.4255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36765.26947316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38509570 PAW double counting = 34914.30492757 -34244.73298909 entropy T*S EENTRO = -0.01901311 eigenvalues EBANDS = -2569.98285818 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38492451 eV energy without entropy = -444.36591139 energy(sigma->0) = -444.37858680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1488 total energy-change (2. order) :-0.2988518E-03 (-0.2674575E-05) number of electron 325.9999679 magnetization augmentation part 9.1455628 magnetization Broyden mixing: rms(total) = 0.15938E-02 rms(broyden)= 0.15938E-02 rms(prec ) = 0.17665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 6.0582 2.9144 2.2961 2.2961 1.3330 1.3330 0.9811 0.9811 1.0056 1.0056 0.3926 0.4255 0.6284 0.9121 0.8034 0.8034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36765.36240990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38538383 PAW double counting = 34914.89160728 -34245.31978190 entropy T*S EENTRO = -0.01904068 eigenvalues EBANDS = -2569.89036773 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38522336 eV energy without entropy = -444.36618268 energy(sigma->0) = -444.37887646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1328 total energy-change (2. order) :-0.1628070E-03 (-0.1297033E-05) number of electron 325.9999679 magnetization augmentation part 9.1449709 magnetization Broyden mixing: rms(total) = 0.54710E-03 rms(broyden)= 0.53579E-03 rms(prec ) = 0.60351E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5648 6.6610 3.0410 2.5191 2.1051 1.7843 1.2608 1.2608 0.9949 0.9949 0.3926 0.4255 0.9926 0.9926 0.6284 0.9380 0.8050 0.8050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36765.40651419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38519263 PAW double counting = 34914.91274771 -34245.34074305 entropy T*S EENTRO = -0.01910277 eigenvalues EBANDS = -2569.84635225 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38538616 eV energy without entropy = -444.36628340 energy(sigma->0) = -444.37901858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.7285017E-04 (-0.5130438E-06) number of electron 325.9999679 magnetization augmentation part 9.1447643 magnetization Broyden mixing: rms(total) = 0.31588E-03 rms(broyden)= 0.31278E-03 rms(prec ) = 0.35395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5975 6.9406 3.1725 2.5416 2.5416 1.8987 1.3086 1.3086 0.9793 0.9793 0.3926 0.4255 1.0310 1.0310 0.6284 1.0239 0.9432 0.8039 0.8039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36765.44400333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38599630 PAW double counting = 34915.62772667 -34246.05596008 entropy T*S EENTRO = -0.01911509 eigenvalues EBANDS = -2569.80948923 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38545901 eV energy without entropy = -444.36634392 energy(sigma->0) = -444.37908732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.4161836E-04 (-0.3859529E-06) number of electron 325.9999679 magnetization augmentation part 9.1447822 magnetization Broyden mixing: rms(total) = 0.30894E-03 rms(broyden)= 0.30877E-03 rms(prec ) = 0.33312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6036 7.2498 3.2396 2.6430 2.6430 1.9284 1.1721 1.1721 1.2851 1.2851 0.9962 0.9962 0.3926 0.4255 0.9753 0.9753 0.6284 0.8076 0.8076 0.8454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36765.44550409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38504524 PAW double counting = 34914.31369168 -34244.74156840 entropy T*S EENTRO = -0.01911479 eigenvalues EBANDS = -2569.80743603 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38550063 eV energy without entropy = -444.36638584 energy(sigma->0) = -444.37912904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1342487E-04 (-0.1045937E-06) number of electron 325.9999679 magnetization augmentation part 9.1449016 magnetization Broyden mixing: rms(total) = 0.22683E-03 rms(broyden)= 0.22667E-03 rms(prec ) = 0.24948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6115 7.2286 3.5106 2.6389 2.4811 2.1692 1.3858 1.3858 1.2660 1.2660 0.9842 0.9842 0.3926 0.4255 1.0199 1.0199 0.6284 0.8031 0.8031 0.9190 0.9190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36765.44117411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38436194 PAW double counting = 34913.59462634 -34244.02236373 entropy T*S EENTRO = -0.01910993 eigenvalues EBANDS = -2569.81124032 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38551406 eV energy without entropy = -444.36640413 energy(sigma->0) = -444.37914408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1264932E-04 (-0.2487063E-06) number of electron 325.9999679 magnetization augmentation part 9.1449227 magnetization Broyden mixing: rms(total) = 0.22671E-03 rms(broyden)= 0.22623E-03 rms(prec ) = 0.24023E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5929 7.2535 3.6628 2.7581 2.3793 2.2362 1.1732 1.1732 1.4311 1.4311 0.9876 0.9876 0.3926 0.4255 1.0354 1.0354 0.6284 1.0059 1.0059 0.8109 0.8109 0.8256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36765.44687275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38441553 PAW double counting = 34913.70759099 -34244.13551383 entropy T*S EENTRO = -0.01911761 eigenvalues EBANDS = -2569.80541479 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38552671 eV energy without entropy = -444.36640910 energy(sigma->0) = -444.37915417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4797956E-05 (-0.5103982E-07) number of electron 325.9999679 magnetization augmentation part 9.1449227 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22049.04751155 -Hartree energ DENC = -36765.45396760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38479754 PAW double counting = 34914.01086960 -34244.43888876 entropy T*S EENTRO = -0.01912529 eigenvalues EBANDS = -2569.79860274 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38553151 eV energy without entropy = -444.36640622 energy(sigma->0) = -444.37915641 -------------------------------------------------------------------------------------------------------- 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 -89.6021 2 -89.6432 3 -89.6010 4 -89.6120 5 -89.7336 6 -89.7480 7 -89.4682 8 -89.9455 9 -89.4692 10 -89.9390 11 -90.5121 12 -89.5732 13 -89.6156 14 -89.5801 15 -89.6588 16 -89.7323 17 -89.7400 18 -89.5853 19 -89.9370 20 -89.5968 21 -89.9465 22 -89.5981 23 -89.6502 24 -89.6006 25 -89.6147 26 -89.8705 27 -89.7225 28 -89.4474 29 -89.9468 30 -89.4660 31 -89.9371 32 -89.5767 33 -89.6160 34 -89.5770 35 -89.6550 36 -89.6804 37 -89.8480 38 -89.6072 39 -89.9343 40 -89.6134 41 -89.9436 42 -90.4645 43 -76.5651 44 -76.5973 45 -76.7380 46 -76.7435 47 -76.5219 48 -76.3433 49 -76.7411 50 -76.7408 51 -76.2997 52 -76.5460 53 -76.7354 54 -76.7401 55 -76.5659 56 -76.5180 57 -76.7427 58 -76.7352 59 -39.8059 60 -40.0457 61 -40.0779 62 -39.7488 63 -40.2899 64 -40.0753 65 -40.0479 66 -40.1225 67 -39.7210 68 -40.0506 69 -40.0754 70 -39.7297 71 -40.0754 72 -40.0436 73 -38.5470 74 -68.3757 75 -80.7903 76 -80.5424 77 -80.5333 78 -80.9840 79 -79.9158 80 -79.6659 E-fermi : -0.5722 XC(G=0): -5.5569 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2702 2.00000 2 -25.1189 2.00000 3 -24.5956 2.00000 4 -24.5334 2.00000 5 -24.0493 2.00000 6 -21.4776 2.00000 7 -21.4343 2.00000 8 -21.3628 2.00000 9 -20.9465 2.00000 10 -20.9458 2.00000 11 -20.9425 2.00000 12 -20.9402 2.00000 13 -20.9146 2.00000 14 -20.7942 2.00000 15 -20.7617 2.00000 16 -20.7026 2.00000 17 -20.6241 2.00000 18 -20.5720 2.00000 19 -20.5425 2.00000 20 -20.5063 2.00000 21 -20.4451 2.00000 22 -20.2188 2.00000 23 -16.4360 2.00000 24 -12.1245 2.00000 25 -11.4572 2.00000 26 -11.1334 2.00000 27 -11.0502 2.00000 28 -10.7421 2.00000 29 -10.7295 2.00000 30 -10.5007 2.00000 31 -10.4246 2.00000 32 -10.2325 2.00000 33 -10.2015 2.00000 34 -10.0967 2.00000 35 -10.0791 2.00000 36 -9.9921 2.00000 37 -9.9871 2.00000 38 -9.8509 2.00000 39 -9.8211 2.00000 40 -9.8014 2.00000 41 -9.5181 2.00000 42 -9.4778 2.00000 43 -9.4018 2.00000 44 -9.3896 2.00000 45 -9.2536 2.00000 46 -9.1452 2.00000 47 -9.0758 2.00000 48 -8.9211 2.00000 49 -8.8459 2.00000 50 -8.6933 2.00000 51 -8.6299 2.00000 52 -8.4999 2.00000 53 -8.4510 2.00000 54 -8.2543 2.00000 55 -8.1531 2.00000 56 -8.0172 2.00000 57 -7.9207 2.00000 58 -7.7737 2.00000 59 -7.6008 2.00000 60 -7.5668 2.00000 61 -7.4733 2.00000 62 -7.4436 2.00000 63 -7.3895 2.00000 64 -7.3627 2.00000 65 -7.0696 2.00000 66 -7.0290 2.00000 67 -6.9502 2.00000 68 -6.8909 2.00000 69 -6.8479 2.00000 70 -6.7986 2.00000 71 -6.7334 2.00000 72 -6.6802 2.00000 73 -6.6004 2.00000 74 -6.5929 2.00000 75 -6.5327 2.00000 76 -6.4664 2.00000 77 -6.4329 2.00000 78 -6.3385 2.00000 79 -6.1791 2.00000 80 -6.1056 2.00000 81 -6.0392 2.00000 82 -5.9110 2.00000 83 -5.7949 2.00000 84 -5.7198 2.00000 85 -5.6090 2.00000 86 -5.5516 2.00000 87 -5.5062 2.00000 88 -5.4961 2.00000 89 -5.4616 2.00000 90 -5.4238 2.00000 91 -5.3350 2.00000 92 -5.2212 2.00000 93 -5.2036 2.00000 94 -5.1217 2.00000 95 -5.0244 2.00000 96 -4.9186 2.00000 97 -4.8817 2.00000 98 -4.8154 2.00000 99 -4.7666 2.00000 100 -4.7646 2.00000 101 -4.7387 2.00000 102 -4.7183 2.00000 103 -4.5869 2.00000 104 -4.5628 2.00000 105 -4.4991 2.00000 106 -4.4699 2.00000 107 -4.4465 2.00000 108 -4.4243 2.00000 109 -4.3998 2.00000 110 -4.3895 2.00000 111 -4.3481 2.00000 112 -4.3100 2.00000 113 -4.2619 2.00000 114 -4.2224 2.00000 115 -4.2132 2.00000 116 -4.1880 2.00000 117 -4.1593 2.00000 118 -4.0913 2.00000 119 -4.0642 2.00000 120 -3.9773 2.00000 121 -3.9328 2.00000 122 -3.9138 2.00000 123 -3.8575 2.00000 124 -3.8527 2.00000 125 -3.7768 2.00000 126 -3.5468 2.00000 127 -3.4992 2.00000 128 -3.4815 2.00000 129 -3.4716 2.00000 130 -3.3927 2.00000 131 -3.3202 2.00000 132 -3.2804 2.00000 133 -3.2490 2.00000 134 -3.2224 2.00000 135 -3.2126 2.00000 136 -2.9577 2.00000 137 -2.9196 2.00000 138 -2.5486 2.00000 139 -2.4337 2.00000 140 -2.4067 2.00000 141 -2.3226 2.00000 142 -2.2786 2.00000 143 -2.2293 2.00000 144 -2.1220 2.00000 145 -2.0961 2.00000 146 -2.0890 2.00000 147 -2.0681 2.00000 148 -2.0591 2.00000 149 -2.0144 2.00000 150 -2.0059 2.00000 151 -1.9857 2.00000 152 -1.9270 2.00000 153 -1.8590 2.00000 154 -1.8516 2.00000 155 -1.7282 2.00000 156 -1.7100 2.00000 157 -1.5703 2.00000 158 -1.5385 2.00000 159 -1.4263 2.00000 160 -1.2140 2.00006 161 -1.0185 2.00705 162 -0.7545 2.02675 163 -0.5003 0.43306 164 -0.4375 0.09958 165 0.5403 -0.00000 166 0.8658 -0.00000 167 0.8714 -0.00000 168 0.9368 -0.00000 169 0.9390 -0.00000 170 0.9441 -0.00000 171 1.1092 -0.00000 172 1.1406 -0.00000 173 1.1712 -0.00000 174 1.2290 -0.00000 175 1.2799 -0.00000 176 1.4470 -0.00000 177 1.4601 -0.00000 178 1.6059 -0.00000 179 1.7595 -0.00000 180 1.7979 -0.00000 181 1.9252 -0.00000 182 1.9287 -0.00000 183 2.2997 -0.00000 184 2.3092 -0.00000 185 2.3836 -0.00000 186 2.4597 -0.00000 187 2.4624 -0.00000 188 2.5006 -0.00000 189 2.6269 -0.00000 190 2.6737 -0.00000 191 2.6913 -0.00000 192 2.7209 -0.00000 193 2.7453 -0.00000 194 2.7633 -0.00000 195 2.7756 -0.00000 196 3.0450 -0.00000 197 3.0506 -0.00000 198 3.1306 -0.00000 199 3.2075 -0.00000 200 3.3933 -0.00000 201 3.4156 -0.00000 202 3.4203 -0.00000 203 3.4363 -0.00000 204 3.4446 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.2688 2.00000 2 -25.1190 2.00000 3 -24.5950 2.00000 4 -24.5329 2.00000 5 -24.0491 2.00000 6 -21.3205 2.00000 7 -21.3185 2.00000 8 -21.2874 2.00000 9 -21.2854 2.00000 10 -21.2024 2.00000 11 -21.1775 2.00000 12 -20.9134 2.00000 13 -20.6873 2.00000 14 -20.6492 2.00000 15 -20.6268 2.00000 16 -20.6252 2.00000 17 -20.5867 2.00000 18 -20.5846 2.00000 19 -20.5655 2.00000 20 -20.5410 2.00000 21 -20.3934 2.00000 22 -20.3593 2.00000 23 -16.4355 2.00000 24 -11.6011 2.00000 25 -11.5879 2.00000 26 -11.0040 2.00000 27 -10.9604 2.00000 28 -10.7877 2.00000 29 -10.7031 2.00000 30 -10.5982 2.00000 31 -10.5803 2.00000 32 -10.5484 2.00000 33 -10.4140 2.00000 34 -10.3520 2.00000 35 -10.2797 2.00000 36 -10.1369 2.00000 37 -10.0764 2.00000 38 -10.0487 2.00000 39 -10.0093 2.00000 40 -9.5971 2.00000 41 -9.5617 2.00000 42 -9.4453 2.00000 43 -9.3820 2.00000 44 -9.3190 2.00000 45 -9.2537 2.00000 46 -9.1562 2.00000 47 -9.1529 2.00000 48 -9.1125 2.00000 49 -9.0815 2.00000 50 -8.5764 2.00000 51 -8.4669 2.00000 52 -8.4232 2.00000 53 -8.2204 2.00000 54 -8.2160 2.00000 55 -8.1353 2.00000 56 -8.0616 2.00000 57 -7.9436 2.00000 58 -7.8307 2.00000 59 -7.6128 2.00000 60 -7.3489 2.00000 61 -7.3328 2.00000 62 -7.2891 2.00000 63 -7.2794 2.00000 64 -7.1892 2.00000 65 -7.1478 2.00000 66 -7.1036 2.00000 67 -6.9550 2.00000 68 -6.8839 2.00000 69 -6.8438 2.00000 70 -6.6390 2.00000 71 -6.5287 2.00000 72 -6.4552 2.00000 73 -6.4222 2.00000 74 -6.4032 2.00000 75 -6.3072 2.00000 76 -6.1543 2.00000 77 -5.9585 2.00000 78 -5.8424 2.00000 79 -5.8072 2.00000 80 -5.7713 2.00000 81 -5.7388 2.00000 82 -5.7179 2.00000 83 -5.6592 2.00000 84 -5.6342 2.00000 85 -5.5857 2.00000 86 -5.5128 2.00000 87 -5.4326 2.00000 88 -5.3973 2.00000 89 -5.2313 2.00000 90 -5.2255 2.00000 91 -5.2133 2.00000 92 -5.1842 2.00000 93 -5.1367 2.00000 94 -5.1212 2.00000 95 -5.0898 2.00000 96 -4.9791 2.00000 97 -4.9477 2.00000 98 -4.8883 2.00000 99 -4.8676 2.00000 100 -4.8334 2.00000 101 -4.7791 2.00000 102 -4.7547 2.00000 103 -4.7407 2.00000 104 -4.6921 2.00000 105 -4.6699 2.00000 106 -4.6524 2.00000 107 -4.5502 2.00000 108 -4.5032 2.00000 109 -4.4558 2.00000 110 -4.3832 2.00000 111 -4.3601 2.00000 112 -4.3234 2.00000 113 -4.3066 2.00000 114 -4.2640 2.00000 115 -4.2307 2.00000 116 -4.1998 2.00000 117 -4.1263 2.00000 118 -4.1007 2.00000 119 -4.1000 2.00000 120 -4.0448 2.00000 121 -3.9981 2.00000 122 -3.9589 2.00000 123 -3.8668 2.00000 124 -3.8296 2.00000 125 -3.7448 2.00000 126 -3.7147 2.00000 127 -3.6669 2.00000 128 -3.6437 2.00000 129 -3.5951 2.00000 130 -3.5894 2.00000 131 -3.4641 2.00000 132 -3.4163 2.00000 133 -3.2413 2.00000 134 -3.2082 2.00000 135 -3.1286 2.00000 136 -3.1041 2.00000 137 -3.0290 2.00000 138 -3.0235 2.00000 139 -2.8684 2.00000 140 -2.8522 2.00000 141 -2.8433 2.00000 142 -2.7986 2.00000 143 -2.6807 2.00000 144 -2.6414 2.00000 145 -2.5445 2.00000 146 -2.4830 2.00000 147 -2.4098 2.00000 148 -2.2757 2.00000 149 -2.0978 2.00000 150 -2.0929 2.00000 151 -2.0876 2.00000 152 -1.9901 2.00000 153 -1.9766 2.00000 154 -1.9450 2.00000 155 -1.9317 2.00000 156 -1.8065 2.00000 157 -1.7951 2.00000 158 -1.7130 2.00000 159 -1.6840 2.00000 160 -1.6290 2.00000 161 -1.6184 2.00000 162 -1.4786 2.00000 163 -1.4662 2.00000 164 -0.5001 0.43173 165 0.6039 -0.00000 166 0.6136 -0.00000 167 1.0790 -0.00000 168 1.0803 -0.00000 169 1.7782 -0.00000 170 1.8040 -0.00000 171 1.8398 -0.00000 172 1.8443 -0.00000 173 1.8660 -0.00000 174 1.8782 -0.00000 175 2.0247 -0.00000 176 2.0342 -0.00000 177 2.2225 -0.00000 178 2.2406 -0.00000 179 2.4160 -0.00000 180 2.4274 -0.00000 181 2.4927 -0.00000 182 2.5037 -0.00000 183 2.5987 -0.00000 184 2.6093 -0.00000 185 2.6140 -0.00000 186 2.6317 -0.00000 187 2.6404 -0.00000 188 2.6560 -0.00000 189 2.8353 -0.00000 190 2.8435 -0.00000 191 2.8693 -0.00000 192 2.8926 -0.00000 193 3.0446 -0.00000 194 3.0682 -0.00000 195 3.5664 -0.00000 196 3.5770 -0.00000 197 3.6478 -0.00000 198 3.6564 -0.00000 199 3.7223 -0.00000 200 3.7282 -0.00000 201 3.7426 -0.00000 202 3.7493 -0.00000 203 3.8551 -0.00000 204 3.8740 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.2695 2.00000 2 -25.1183 2.00000 3 -24.5954 2.00000 4 -24.5331 2.00000 5 -24.0490 2.00000 6 -21.4609 2.00000 7 -21.4519 2.00000 8 -21.3623 2.00000 9 -20.9462 2.00000 10 -20.9453 2.00000 11 -20.9430 2.00000 12 -20.9404 2.00000 13 -20.9140 2.00000 14 -20.7941 2.00000 15 -20.7616 2.00000 16 -20.7072 2.00000 17 -20.6234 2.00000 18 -20.5721 2.00000 19 -20.5363 2.00000 20 -20.4843 2.00000 21 -20.4652 2.00000 22 -20.2202 2.00000 23 -16.4359 2.00000 24 -11.8738 2.00000 25 -11.8467 2.00000 26 -11.2444 2.00000 27 -11.2138 2.00000 28 -10.6375 2.00000 29 -10.5740 2.00000 30 -10.3066 2.00000 31 -10.1942 2.00000 32 -10.0970 2.00000 33 -10.0957 2.00000 34 -10.0338 2.00000 35 -9.9834 2.00000 36 -9.9310 2.00000 37 -9.9138 2.00000 38 -9.8924 2.00000 39 -9.8601 2.00000 40 -9.8313 2.00000 41 -9.8129 2.00000 42 -9.5368 2.00000 43 -9.4955 2.00000 44 -9.4234 2.00000 45 -9.4113 2.00000 46 -9.1322 2.00000 47 -9.1060 2.00000 48 -9.0544 2.00000 49 -9.0195 2.00000 50 -8.6934 2.00000 51 -8.5768 2.00000 52 -8.5449 2.00000 53 -8.5276 2.00000 54 -8.2066 2.00000 55 -8.0864 2.00000 56 -8.0310 2.00000 57 -8.0274 2.00000 58 -7.9608 2.00000 59 -7.7162 2.00000 60 -7.5081 2.00000 61 -7.4918 2.00000 62 -7.3927 2.00000 63 -7.2489 2.00000 64 -7.0691 2.00000 65 -7.0152 2.00000 66 -6.9761 2.00000 67 -6.8413 2.00000 68 -6.7965 2.00000 69 -6.7237 2.00000 70 -6.6513 2.00000 71 -6.6137 2.00000 72 -6.6068 2.00000 73 -6.5936 2.00000 74 -6.5716 2.00000 75 -6.5422 2.00000 76 -6.4507 2.00000 77 -6.4014 2.00000 78 -6.3773 2.00000 79 -6.2338 2.00000 80 -6.1510 2.00000 81 -6.0236 2.00000 82 -5.9233 2.00000 83 -5.8682 2.00000 84 -5.8140 2.00000 85 -5.7614 2.00000 86 -5.5245 2.00000 87 -5.5050 2.00000 88 -5.4934 2.00000 89 -5.4270 2.00000 90 -5.2681 2.00000 91 -5.2096 2.00000 92 -5.2002 2.00000 93 -5.1852 2.00000 94 -5.1788 2.00000 95 -5.1666 2.00000 96 -5.1486 2.00000 97 -5.0824 2.00000 98 -4.9712 2.00000 99 -4.9414 2.00000 100 -4.8935 2.00000 101 -4.8222 2.00000 102 -4.7610 2.00000 103 -4.6576 2.00000 104 -4.5890 2.00000 105 -4.5546 2.00000 106 -4.5476 2.00000 107 -4.5035 2.00000 108 -4.4817 2.00000 109 -4.4177 2.00000 110 -4.3689 2.00000 111 -4.3115 2.00000 112 -4.2822 2.00000 113 -4.2731 2.00000 114 -4.2625 2.00000 115 -4.2194 2.00000 116 -4.1801 2.00000 117 -4.1455 2.00000 118 -4.1041 2.00000 119 -4.0690 2.00000 120 -4.0479 2.00000 121 -4.0451 2.00000 122 -3.9484 2.00000 123 -3.7711 2.00000 124 -3.7173 2.00000 125 -3.4092 2.00000 126 -3.3859 2.00000 127 -3.3598 2.00000 128 -3.3374 2.00000 129 -3.2253 2.00000 130 -3.2106 2.00000 131 -3.1976 2.00000 132 -3.1912 2.00000 133 -3.1758 2.00000 134 -3.1334 2.00000 135 -2.9207 2.00000 136 -2.9085 2.00000 137 -2.7371 2.00000 138 -2.7114 2.00000 139 -2.6041 2.00000 140 -2.5526 2.00000 141 -2.5376 2.00000 142 -2.4747 2.00000 143 -2.4597 2.00000 144 -2.4241 2.00000 145 -2.4003 2.00000 146 -2.2777 2.00000 147 -2.0835 2.00000 148 -2.0479 2.00000 149 -2.0078 2.00000 150 -1.9723 2.00000 151 -1.9517 2.00000 152 -1.8449 2.00000 153 -1.8274 2.00000 154 -1.7457 2.00000 155 -1.7317 2.00000 156 -1.4286 2.00000 157 -1.4206 2.00000 158 -1.3624 2.00000 159 -1.3471 2.00000 160 -1.0162 2.00737 161 -1.0069 2.00877 162 -0.8737 2.05460 163 -0.8176 2.07091 164 -0.4997 0.42905 165 0.5829 -0.00000 166 0.6394 -0.00000 167 1.1889 -0.00000 168 1.1966 -0.00000 169 1.2221 -0.00000 170 1.2290 -0.00000 171 1.2881 -0.00000 172 1.3131 -0.00000 173 1.3208 -0.00000 174 1.3248 -0.00000 175 1.3519 -0.00000 176 1.3586 -0.00000 177 1.4075 -0.00000 178 1.4351 -0.00000 179 1.7353 -0.00000 180 1.7506 -0.00000 181 1.8750 -0.00000 182 1.9386 -0.00000 183 1.9790 -0.00000 184 2.0356 -0.00000 185 2.0734 -0.00000 186 2.1033 -0.00000 187 2.2173 -0.00000 188 2.2299 -0.00000 189 2.3314 -0.00000 190 2.3457 -0.00000 191 2.5961 -0.00000 192 2.6963 -0.00000 193 2.7073 -0.00000 194 2.7128 -0.00000 195 2.7471 -0.00000 196 2.7725 -0.00000 197 2.8371 -0.00000 198 2.8740 -0.00000 199 3.1257 -0.00000 200 3.2046 -0.00000 201 3.3168 -0.00000 202 3.3875 -0.00000 203 3.4056 -0.00000 204 3.4124 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.2690 2.00000 2 -25.1194 2.00000 3 -24.5954 2.00000 4 -24.5329 2.00000 5 -24.0492 2.00000 6 -21.3074 2.00000 7 -21.3054 2.00000 8 -21.3021 2.00000 9 -21.2999 2.00000 10 -21.2026 2.00000 11 -21.1776 2.00000 12 -20.9139 2.00000 13 -20.6912 2.00000 14 -20.6521 2.00000 15 -20.6132 2.00000 16 -20.6117 2.00000 17 -20.5992 2.00000 18 -20.5966 2.00000 19 -20.5613 2.00000 20 -20.5357 2.00000 21 -20.3950 2.00000 22 -20.3606 2.00000 23 -16.4355 2.00000 24 -11.3678 2.00000 25 -11.3613 2.00000 26 -11.3488 2.00000 27 -11.3260 2.00000 28 -10.8467 2.00000 29 -10.8404 2.00000 30 -10.7760 2.00000 31 -10.7578 2.00000 32 -10.4000 2.00000 33 -10.2929 2.00000 34 -10.1940 2.00000 35 -10.1857 2.00000 36 -9.9289 2.00000 37 -9.6992 2.00000 38 -9.6290 2.00000 39 -9.6127 2.00000 40 -9.6029 2.00000 41 -9.6008 2.00000 42 -9.5765 2.00000 43 -9.5714 2.00000 44 -9.3390 2.00000 45 -9.3011 2.00000 46 -9.2000 2.00000 47 -9.1831 2.00000 48 -9.1627 2.00000 49 -9.1335 2.00000 50 -9.0409 2.00000 51 -9.0030 2.00000 52 -8.5746 2.00000 53 -8.1205 2.00000 54 -7.9910 2.00000 55 -7.9852 2.00000 56 -7.9792 2.00000 57 -7.9726 2.00000 58 -7.9390 2.00000 59 -7.7811 2.00000 60 -7.6737 2.00000 61 -7.4217 2.00000 62 -7.1497 2.00000 63 -7.0866 2.00000 64 -6.9501 2.00000 65 -6.8923 2.00000 66 -6.7944 2.00000 67 -6.7716 2.00000 68 -6.7605 2.00000 69 -6.6685 2.00000 70 -6.6087 2.00000 71 -6.5890 2.00000 72 -6.5596 2.00000 73 -6.5062 2.00000 74 -6.4453 2.00000 75 -6.2996 2.00000 76 -6.2514 2.00000 77 -6.2400 2.00000 78 -6.1993 2.00000 79 -5.9266 2.00000 80 -5.8327 2.00000 81 -5.8175 2.00000 82 -5.8024 2.00000 83 -5.7080 2.00000 84 -5.6116 2.00000 85 -5.5233 2.00000 86 -5.4835 2.00000 87 -5.4555 2.00000 88 -5.3194 2.00000 89 -5.2904 2.00000 90 -5.2823 2.00000 91 -5.2329 2.00000 92 -5.1491 2.00000 93 -5.0856 2.00000 94 -5.0724 2.00000 95 -4.9735 2.00000 96 -4.9525 2.00000 97 -4.9241 2.00000 98 -4.9131 2.00000 99 -4.8797 2.00000 100 -4.8686 2.00000 101 -4.8426 2.00000 102 -4.8135 2.00000 103 -4.7362 2.00000 104 -4.7227 2.00000 105 -4.6559 2.00000 106 -4.6204 2.00000 107 -4.5976 2.00000 108 -4.5353 2.00000 109 -4.4083 2.00000 110 -4.3198 2.00000 111 -4.2238 2.00000 112 -4.1390 2.00000 113 -4.1099 2.00000 114 -4.1005 2.00000 115 -4.0963 2.00000 116 -4.0777 2.00000 117 -4.0282 2.00000 118 -3.9955 2.00000 119 -3.9325 2.00000 120 -3.8777 2.00000 121 -3.8517 2.00000 122 -3.8396 2.00000 123 -3.8173 2.00000 124 -3.8057 2.00000 125 -3.7763 2.00000 126 -3.7546 2.00000 127 -3.7369 2.00000 128 -3.7125 2.00000 129 -3.6405 2.00000 130 -3.6270 2.00000 131 -3.5773 2.00000 132 -3.5250 2.00000 133 -3.4113 2.00000 134 -3.4089 2.00000 135 -3.3550 2.00000 136 -3.2942 2.00000 137 -3.0994 2.00000 138 -3.0508 2.00000 139 -3.0284 2.00000 140 -3.0165 2.00000 141 -2.7098 2.00000 142 -2.7043 2.00000 143 -2.6464 2.00000 144 -2.6370 2.00000 145 -2.5488 2.00000 146 -2.3170 2.00000 147 -2.2845 2.00000 148 -2.2762 2.00000 149 -2.2555 2.00000 150 -2.2084 2.00000 151 -2.1967 2.00000 152 -2.1900 2.00000 153 -2.1730 2.00000 154 -2.1479 2.00000 155 -2.0428 2.00000 156 -1.7032 2.00000 157 -1.6756 2.00000 158 -1.6147 2.00000 159 -1.5925 2.00000 160 -1.5194 2.00000 161 -1.4981 2.00000 162 -1.4775 2.00000 163 -1.4552 2.00000 164 -0.5000 0.43108 165 1.3843 -0.00000 166 1.3864 -0.00000 167 1.3959 -0.00000 168 1.4001 -0.00000 169 1.4613 -0.00000 170 1.4721 -0.00000 171 1.4945 -0.00000 172 1.4990 -0.00000 173 1.5577 -0.00000 174 1.5790 -0.00000 175 1.6154 -0.00000 176 1.6186 -0.00000 177 2.0011 -0.00000 178 2.0097 -0.00000 179 2.0281 -0.00000 180 2.0305 -0.00000 181 2.3657 -0.00000 182 2.3680 -0.00000 183 2.3807 -0.00000 184 2.3903 -0.00000 185 2.9002 -0.00000 186 2.9060 -0.00000 187 2.9384 -0.00000 188 2.9583 -0.00000 189 3.0083 -0.00000 190 3.0139 -0.00000 191 3.0685 -0.00000 192 3.1134 -0.00000 193 3.3626 -0.00000 194 3.3757 -0.00000 195 3.3790 -0.00000 196 3.3859 -0.00000 197 3.5405 -0.00000 198 3.5732 -0.00000 199 3.5837 -0.00000 200 3.6045 -0.00000 201 3.9945 -0.00000 202 4.0030 -0.00000 203 4.0242 -0.00000 204 4.0303 -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 19.164 26.742 0.001 0.001 0.000 0.003 0.002 0.000 26.742 37.321 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.291 -0.000 -0.000 8.002 -0.001 -0.000 0.001 0.002 -0.000 4.291 -0.000 -0.001 8.002 -0.000 0.000 0.000 -0.000 -0.000 4.291 -0.000 -0.000 8.002 0.003 0.004 8.002 -0.001 -0.000 14.931 -0.001 -0.000 0.002 0.003 -0.001 8.002 -0.000 -0.001 14.931 -0.000 0.000 0.000 -0.000 -0.000 8.002 -0.000 -0.000 14.931 total augmentation occupancy for first ion, spin component: 1 5.529 -2.062 -0.004 0.023 -0.002 0.004 -0.006 0.001 -2.062 0.882 -0.015 -0.029 0.002 0.001 0.006 -0.001 -0.004 -0.015 2.977 0.005 0.008 -0.665 0.003 -0.003 0.023 -0.029 0.005 2.893 0.006 0.003 -0.648 -0.002 -0.002 0.002 0.008 0.006 2.870 -0.003 -0.002 -0.637 0.004 0.001 -0.665 0.003 -0.003 0.157 -0.001 0.001 -0.006 0.006 0.003 -0.648 -0.002 -0.001 0.153 0.000 0.001 -0.001 -0.003 -0.002 -0.637 0.001 0.000 0.150 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 28005.16842-33449.43919 27493.25272 87.57083 -89.92308 -141.02042 Hartree 32438.52931-27179.37554 31506.38488 77.48359 -94.18429 -89.62269 E(xc) -1327.93096 -1329.50053 -1327.33375 0.09531 0.00680 -0.20797 Local -64693.60124 56350.86209-63226.51311 -178.61894 189.09142 207.75178 n-local 896.97458 907.49264 909.50812 -2.54930 1.75216 0.36751 augment -25.93432 -17.52767 -26.31836 1.39483 -0.98288 5.10376 Kinetic 4559.33206 4555.01362 4506.70780 14.22640 -6.37842 16.28016 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9054962 -17.9179223 -19.7550416 -0.3972807 -0.6182807 -1.3478755 in kB -2.2132826 -13.6491062 -15.0485451 -0.3026314 -0.4709798 -1.0267538 external PRESSURE = -10.3036446 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 ----------------------------------------------------------------------------------------------- -.253E+00 0.140E+03 0.269E+01 0.234E+00 -.140E+03 -.311E+01 0.197E-01 0.548E+00 0.422E+00 -.134E-05 -.225E-03 -.468E-04 0.346E-01 0.807E+02 -.223E+01 -.228E-01 -.809E+02 0.190E+01 -.189E-01 0.257E+00 0.329E+00 0.406E-05 -.944E-04 -.323E-04 -.180E+00 0.140E+03 -.252E+01 0.149E+00 -.140E+03 0.295E+01 0.312E-01 0.515E+00 -.431E+00 -.295E-06 -.207E-03 -.896E-05 0.435E+00 0.862E+02 -.928E+00 -.462E+00 -.857E+02 0.870E+00 0.184E-01 -.470E+00 0.632E-01 -.543E-05 -.976E-04 -.278E-04 0.639E+00 -.348E+02 0.513E+02 0.174E+00 0.353E+02 -.532E+02 -.821E+00 -.535E+00 0.185E+01 0.421E-04 0.335E-05 -.469E-04 0.108E+02 -.426E+02 -.329E+02 -.110E+02 0.415E+02 0.347E+02 0.188E+00 0.111E+01 -.185E+01 -.312E-04 -.971E-04 0.167E-03 -.107E+01 0.262E+02 0.631E+00 0.108E+01 -.255E+02 -.132E+01 -.824E-02 -.699E+00 0.691E+00 0.390E-05 -.484E-04 -.277E-04 -.280E+01 0.208E+03 0.517E+02 0.281E+01 -.207E+03 -.533E+02 -.570E-02 -.109E+01 0.157E+01 -.489E-05 -.215E-03 -.438E-04 0.181E+01 0.262E+02 -.124E+01 -.171E+01 -.256E+02 0.186E+01 -.105E+00 -.659E+00 -.616E+00 -.818E-05 -.536E-04 0.255E-05 -.279E+01 0.210E+03 -.500E+02 0.280E+01 -.208E+03 0.516E+02 -.943E-03 -.133E+01 -.154E+01 0.585E-06 -.302E-03 -.176E-03 -.161E+02 -.341E+03 0.144E+02 0.193E+02 0.341E+03 -.130E+02 -.323E+01 -.247E+00 -.139E+01 0.394E-03 0.156E-02 -.102E-03 -.387E+00 0.139E+03 0.324E+01 0.366E+00 -.139E+03 -.351E+01 0.260E-01 0.238E+00 0.274E+00 -.107E-05 -.153E-03 -.282E-04 -.336E+00 0.860E+02 0.942E+00 0.365E+00 -.855E+02 -.876E+00 -.247E-01 -.482E+00 -.693E-01 0.338E-05 -.108E-03 0.179E-04 -.168E+00 0.138E+03 -.360E+01 0.149E+00 -.139E+03 0.382E+01 0.180E-01 0.308E+00 -.223E+00 -.345E-05 -.175E-03 0.818E-04 0.217E+00 0.799E+02 0.252E+01 -.232E+00 -.802E+02 -.213E+01 0.144E-01 0.268E+00 -.382E+00 -.842E-05 -.101E-03 0.443E-04 -.552E+01 -.422E+02 0.343E+02 0.536E+01 0.411E+02 -.360E+02 0.166E+00 0.104E+01 0.180E+01 -.154E-04 -.950E-04 -.180E-03 0.909E+01 -.300E+02 -.434E+02 -.934E+01 0.306E+02 0.457E+02 0.251E+00 -.515E+00 -.234E+01 -.905E-04 -.997E-04 0.668E-04 -.479E+00 0.222E+02 0.171E+01 0.615E+00 -.214E+02 -.207E+01 -.143E+00 -.755E+00 0.353E+00 0.207E-04 0.213E-04 -.180E-04 -.282E+01 0.210E+03 0.503E+02 0.282E+01 -.209E+03 -.518E+02 -.141E-02 -.134E+01 0.155E+01 0.277E-05 -.395E-03 0.886E-04 0.180E+01 0.208E+02 -.200E+01 -.193E+01 -.201E+02 0.229E+01 0.124E+00 -.656E+00 -.288E+00 -.255E-04 0.267E-04 0.446E-04 -.275E+01 0.208E+03 -.519E+02 0.276E+01 -.207E+03 0.535E+02 -.739E-02 -.110E+01 -.163E+01 -.811E-06 -.342E-03 0.100E-03 -.139E+00 0.140E+03 0.263E+01 0.128E+00 -.141E+03 -.307E+01 0.126E-01 0.519E+00 0.445E+00 0.251E-06 -.229E-03 -.461E-04 0.431E-01 0.819E+02 -.181E+01 -.581E-01 -.821E+02 0.153E+01 0.215E-01 0.214E+00 0.247E+00 -.411E-05 -.103E-03 -.371E-04 -.353E+00 0.140E+03 -.251E+01 0.316E+00 -.140E+03 0.295E+01 0.395E-01 0.528E+00 -.436E+00 0.663E-06 -.209E-03 -.706E-05 -.258E+00 0.861E+02 -.887E+00 0.307E+00 -.857E+02 0.823E+00 -.397E-01 -.423E+00 0.613E-01 0.509E-05 -.106E-03 -.303E-04 -.122E+01 -.771E+01 0.520E+02 0.143E+01 0.693E+01 -.547E+02 -.221E+00 0.826E+00 0.273E+01 -.131E-04 0.533E-04 -.445E-04 -.729E+01 -.447E+02 -.370E+02 0.716E+01 0.437E+02 0.388E+02 0.109E+00 0.110E+01 -.178E+01 -.691E-05 0.248E-04 0.718E-04 0.788E+00 0.290E+02 0.243E+00 -.854E+00 -.281E+02 -.111E+01 0.730E-01 -.926E+00 0.863E+00 -.279E-05 -.517E-04 -.167E-04 -.272E+01 0.208E+03 0.515E+02 0.272E+01 -.207E+03 -.531E+02 0.172E-02 -.111E+01 0.158E+01 -.172E-06 -.237E-03 -.301E-04 -.105E+01 0.270E+02 -.198E+01 0.112E+01 -.263E+02 0.270E+01 -.751E-01 -.722E+00 -.709E+00 0.565E-05 -.525E-04 -.601E-05 -.282E+01 0.209E+03 -.501E+02 0.282E+01 -.208E+03 0.516E+02 0.546E-02 -.133E+01 -.152E+01 0.239E-05 -.277E-03 -.154E-03 -.205E+00 0.139E+03 0.327E+01 0.173E+00 -.140E+03 -.353E+01 0.309E-01 0.232E+00 0.267E+00 -.163E-06 -.159E-03 -.277E-04 0.336E+00 0.863E+02 0.109E+01 -.344E+00 -.859E+02 -.989E+00 0.352E-02 -.427E+00 -.103E+00 -.401E-05 -.118E-03 0.214E-04 -.284E+00 0.139E+03 -.334E+01 0.274E+00 -.139E+03 0.360E+01 0.116E-01 0.293E+00 -.269E+00 0.327E-05 -.178E-03 0.808E-04 -.268E+00 0.815E+02 0.199E+01 0.285E+00 -.817E+02 -.169E+01 -.164E-01 0.244E+00 -.283E+00 0.855E-05 -.115E-03 0.479E-04 0.129E+02 -.378E+02 0.337E+02 -.130E+02 0.366E+02 -.355E+02 0.143E+00 0.117E+01 0.177E+01 -.356E-05 0.160E-04 -.506E-04 -.498E+01 -.297E+01 -.459E+02 0.497E+01 0.241E+01 0.487E+02 0.229E-01 0.623E+00 -.288E+01 0.379E-04 0.780E-04 0.191E-04 0.135E+01 0.271E+02 0.343E+00 -.134E+01 -.265E+02 -.672E+00 -.174E-02 -.587E+00 0.318E+00 -.185E-04 -.402E-05 -.189E-04 -.279E+01 0.210E+03 0.503E+02 0.279E+01 -.209E+03 -.518E+02 0.182E-02 -.136E+01 0.154E+01 0.323E-05 -.411E-03 0.986E-04 -.215E+01 0.259E+02 0.549E+00 0.210E+01 -.254E+02 -.237E+00 0.599E-01 -.536E+00 -.294E+00 0.219E-04 0.510E-05 0.412E-04 -.278E+01 0.208E+03 -.520E+02 0.278E+01 -.207E+03 0.536E+02 -.100E-02 -.113E+01 -.158E+01 -.422E-05 -.338E-03 0.107E-03 0.153E+02 -.346E+03 -.211E+02 -.183E+02 0.346E+03 0.198E+02 0.302E+01 -.109E+00 0.140E+01 -.253E-04 0.143E-02 -.285E-03 -.193E+02 -.194E+03 0.174E+02 0.228E+02 0.187E+03 0.152E-01 -.348E+01 0.721E+01 -.175E+02 -.338E-04 0.969E-03 -.331E-05 -.136E+01 -.452E+03 -.571E+01 0.236E+02 0.473E+03 0.124E+02 -.223E+02 -.215E+02 -.668E+01 -.819E-04 0.106E-03 0.121E-03 0.259E+02 0.618E+03 0.503E+02 -.495E+02 -.639E+03 -.566E+02 0.236E+02 0.209E+02 0.629E+01 0.171E-04 -.966E-04 0.249E-04 0.262E+02 0.621E+03 -.500E+02 -.500E+02 -.642E+03 0.566E+02 0.238E+02 0.209E+02 -.654E+01 0.171E-04 -.657E-03 -.426E-03 -.186E+01 -.434E+03 0.110E+02 0.248E+02 0.455E+03 -.176E+02 -.230E+02 -.207E+02 0.665E+01 0.132E-04 0.328E-03 -.293E-04 -.254E+02 -.351E+03 -.716E+02 0.592E+02 0.355E+03 0.603E+02 -.337E+02 -.468E+01 0.113E+02 -.446E-03 0.781E-03 -.735E-04 0.262E+02 0.621E+03 0.504E+02 -.500E+02 -.642E+03 -.569E+02 0.238E+02 0.209E+02 0.648E+01 0.285E-04 -.900E-03 0.125E-04 0.259E+02 0.616E+03 -.506E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.206E+02 -.606E+01 0.167E-04 -.284E-03 0.379E-03 0.416E+02 -.327E+03 0.492E+02 -.706E+02 0.328E+03 -.292E+02 0.291E+02 -.143E+01 -.200E+02 0.285E-03 0.897E-03 -.835E-06 -.460E+02 -.445E+03 -.235E+02 0.682E+02 0.466E+03 0.298E+02 -.221E+02 -.214E+02 -.626E+01 -.203E-03 0.396E-03 0.461E-04 0.258E+02 0.618E+03 0.503E+02 -.494E+02 -.639E+03 -.566E+02 0.236E+02 0.209E+02 0.622E+01 -.961E-05 -.679E-04 0.248E-04 0.261E+02 0.620E+03 -.500E+02 -.498E+02 -.641E+03 0.565E+02 0.238E+02 0.210E+02 -.654E+01 0.240E-04 -.660E-03 -.421E-03 -.463E+02 -.452E+03 0.608E+01 0.686E+02 0.473E+03 -.126E+02 -.223E+02 -.210E+02 0.650E+01 -.251E-03 0.854E-04 -.123E-03 -.405E+00 -.203E+03 -.106E+02 -.116E+01 0.196E+03 -.670E+01 0.152E+01 0.624E+01 0.173E+02 0.764E-04 0.944E-03 -.339E-04 0.261E+02 0.621E+03 0.505E+02 -.499E+02 -.642E+03 -.570E+02 0.238E+02 0.209E+02 0.648E+01 0.214E-04 -.883E-03 0.163E-04 0.259E+02 0.617E+03 -.506E+02 -.496E+02 -.638E+03 0.567E+02 0.236E+02 0.207E+02 -.607E+01 -.272E-06 -.317E-03 0.375E-03 0.402E+02 -.850E+02 0.314E+02 -.453E+02 0.858E+02 -.359E+02 0.512E+01 -.834E+00 0.451E+01 -.141E-03 0.582E-04 -.972E-04 -.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.805E+00 -.466E+01 -.140E-04 -.260E-04 0.204E-04 -.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.844E+00 0.470E+01 -.830E-05 -.139E-03 -.435E-04 0.421E+02 -.856E+02 -.291E+02 -.472E+02 0.867E+02 0.336E+02 0.514E+01 -.106E+01 -.447E+01 -.122E-04 0.775E-04 0.142E-04 0.492E+02 -.117E+03 -.118E+02 -.556E+02 0.122E+03 0.108E+02 0.626E+01 -.536E+01 0.102E+01 -.287E-03 0.379E-03 -.650E-04 -.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.836E+00 -.470E+01 0.241E-04 -.152E-03 -.757E-05 -.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.832E+00 0.466E+01 -.804E-05 -.388E-04 0.573E-04 -.367E+02 -.116E+03 0.216E+02 0.422E+02 0.122E+03 -.218E+02 -.567E+01 -.565E+01 0.137E+00 0.178E-03 0.351E-03 0.175E-04 0.380E+02 -.819E+02 0.294E+02 -.431E+02 0.828E+02 -.338E+02 0.516E+01 -.882E+00 0.440E+01 -.102E-03 0.971E-04 -.677E-04 -.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.814E+00 -.467E+01 -.280E-04 -.312E-04 0.602E-05 -.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.529E+01 0.838E+00 0.471E+01 0.105E-04 -.143E-03 -.611E-04 0.349E+02 -.847E+02 -.334E+02 -.399E+02 0.856E+02 0.378E+02 0.505E+01 -.928E+00 -.444E+01 -.172E-03 0.779E-04 0.108E-03 -.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.837E+00 -.470E+01 0.730E-05 -.155E-03 -.243E-04 -.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.816E+00 0.466E+01 -.102E-04 -.424E-04 0.547E-04 0.118E+02 -.140E+03 -.124E+02 -.121E+02 0.147E+03 0.126E+02 0.281E+00 -.668E+01 -.190E+00 0.109E-03 0.600E-03 -.108E-03 0.171E+02 -.482E+03 -.220E+02 -.178E+02 0.479E+03 0.229E+02 0.806E+00 0.294E+01 -.844E+00 0.158E-03 0.216E-02 -.156E-03 -.208E+03 -.753E+03 -.514E+02 0.249E+03 0.767E+03 0.440E+02 -.412E+02 -.142E+02 0.737E+01 -.413E-04 0.192E-02 -.482E-03 -.422E+02 -.766E+03 0.330E+03 0.514E+02 0.786E+03 -.373E+03 -.914E+01 -.199E+02 0.429E+02 0.486E-03 0.208E-02 0.321E-03 0.480E+02 -.784E+03 -.325E+03 -.572E+02 0.802E+03 0.368E+03 0.917E+01 -.179E+02 -.432E+02 -.776E-04 0.180E-02 -.693E-03 0.199E+03 -.744E+03 0.519E+02 -.239E+03 0.757E+03 -.463E+02 0.400E+02 -.126E+02 -.565E+01 0.181E-03 0.168E-02 0.326E-03 0.158E+03 -.757E+03 -.200E+03 -.167E+03 0.766E+03 0.211E+03 0.925E+01 -.874E+01 -.114E+02 0.296E-02 0.358E-03 -.316E-02 -.190E+03 -.691E+03 0.250E+03 0.201E+03 0.691E+03 -.262E+03 -.103E+02 -.949E-01 0.126E+02 -.258E-02 0.157E-02 0.354E-02 ----------------------------------------------------------------------------------------------- -.708E+02 0.400E+01 0.600E+01 0.284E-13 0.114E-12 -.568E-13 0.708E+02 -.400E+01 -.604E+01 0.376E-03 0.109E-01 -.994E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50048 7.77447 0.68504 0.000513 0.009075 0.002553 6.50235 9.75567 4.82088 -0.007240 -0.008386 -0.002932 0.75222 7.77293 2.09281 0.000177 0.002633 0.003720 0.75336 9.70483 3.44605 -0.009087 -0.012816 0.005156 6.55019 13.69881 4.72206 -0.008472 -0.024202 -0.010739 0.78824 13.60657 3.33751 0.019734 0.000920 0.009411 6.51696 11.61341 0.70133 -0.005437 -0.022580 0.002989 6.47351 5.80311 4.79073 -0.000133 -0.001193 0.004063 0.76122 11.60920 2.09181 0.003494 -0.030885 0.003769 0.72563 5.78469 3.40488 0.000207 0.003525 -0.003461 2.58243 16.61775 5.69416 -0.045779 0.017131 -0.009597 6.50249 7.78934 6.11779 0.004030 0.006651 -0.002720 6.50782 9.71394 10.17666 0.003978 -0.012750 -0.003261 0.75609 7.79875 7.51582 -0.001398 -0.002200 -0.002554 0.76065 9.77687 8.80168 -0.000835 -0.019005 0.003810 6.51926 13.60762 10.28267 0.002638 -0.004747 0.028019 0.77093 13.70602 8.92464 0.000437 0.050983 -0.021293 6.51439 11.75191 6.10037 -0.006787 -0.008749 -0.003084 6.47367 5.78334 10.21521 0.002134 0.005525 0.002908 0.75746 11.77257 7.51297 -0.004204 -0.011554 0.005130 0.72714 5.80454 8.83206 0.000466 0.002318 -0.004183 2.66729 7.77265 0.68540 0.001712 0.002527 0.000819 2.67050 9.75345 4.81814 0.006291 -0.029736 -0.026229 4.58378 7.77252 2.09111 0.002033 0.012729 0.007215 4.58795 9.70534 3.44406 0.009603 0.001765 -0.002703 2.71815 13.64256 4.68511 -0.007151 0.046802 0.049327 4.64705 13.61457 3.33655 -0.024395 0.013436 0.009586 2.67910 11.60121 0.72035 0.006363 -0.015255 -0.000278 2.64199 5.80064 4.78994 0.001163 -0.001197 0.001642 4.60595 11.61314 2.08911 0.000081 -0.007849 0.010141 4.55748 5.78562 3.40440 0.002807 0.002098 -0.005681 2.67033 7.78845 6.11485 -0.001343 -0.016111 0.006003 2.67425 9.71191 10.18009 -0.005428 -0.007405 0.001376 4.58566 7.79328 7.51454 0.001898 -0.012376 -0.005991 4.59053 9.76448 8.80379 0.000903 -0.015158 0.012761 2.66926 13.58687 10.30737 0.031299 0.012486 0.018739 4.57974 13.63531 8.94681 0.012786 0.067360 -0.044852 2.67295 11.73664 6.10852 0.008486 0.003005 -0.010345 2.64210 5.78247 10.21626 -0.000744 -0.000793 0.004854 4.59461 11.74398 7.50117 0.007283 -0.010016 0.018039 4.55756 5.80284 8.83178 0.000358 -0.005875 -0.001468 4.59622 16.65800 8.05306 0.004595 -0.034827 0.050796 2.73296 14.99926 5.63406 0.044249 0.007789 -0.035641 0.85369 14.93526 2.30229 -0.008810 -0.017729 0.006698 2.55891 4.50253 5.86626 0.000811 0.003561 0.003584 0.64122 4.47581 2.34115 0.003452 0.004825 0.001140 2.77376 14.91090 0.50409 0.001495 -0.016535 0.002702 0.92350 15.14264 8.10780 0.073921 -0.161932 0.063950 2.55780 4.47567 0.44481 0.002522 0.000309 0.000837 0.64342 4.51431 7.74608 0.001951 0.004508 0.000804 6.49915 15.06152 5.66109 0.062455 0.089128 -0.004240 4.70448 14.93304 2.29149 0.002713 -0.021356 0.012837 6.38938 4.50664 5.86894 0.003079 0.001898 0.001424 4.47419 4.47663 2.34074 0.003121 0.003081 0.001999 6.60246 14.93429 0.48124 0.004774 -0.008206 -0.008882 4.55064 15.03069 8.06254 -0.044534 0.048053 0.010313 6.39008 4.47688 0.44428 0.002440 0.005222 -0.001170 4.47408 4.51153 7.74754 0.001864 -0.001765 -0.000508 0.08951 15.02318 1.64762 -0.007852 0.020544 -0.002596 7.15001 4.42438 6.52127 0.001399 -0.000849 0.000118 1.39966 4.38875 1.68860 0.000958 0.000461 0.002109 2.00794 15.02994 1.15067 -0.002860 0.002375 0.000938 0.16902 15.74913 8.00223 -0.169152 0.103841 -0.005323 7.14816 4.39090 1.09759 -0.000312 -0.000073 -0.001282 1.40461 4.42804 7.09489 0.001226 0.000725 0.002187 7.21362 15.73542 5.62293 -0.093036 -0.064788 -0.011103 3.92961 15.02746 1.64887 0.001708 0.008544 0.004790 3.31890 4.41905 6.51891 0.002076 0.002297 0.000725 5.23236 4.39053 1.68775 -0.000053 -0.000651 0.002103 5.83755 15.03658 1.13598 -0.002248 0.004036 -0.007643 3.31607 4.38960 1.09774 0.001234 -0.000181 -0.000167 5.23514 4.42750 7.09586 0.001474 -0.000597 0.001148 3.47266 18.33454 6.95167 -0.029377 0.009519 0.001674 3.51879 17.29354 6.92004 0.038844 -0.077354 0.025795 6.13747 17.06441 7.80977 0.010405 -0.013528 -0.029308 2.88098 17.23474 4.25421 0.115628 -0.023565 -0.047850 4.29728 17.23136 9.51569 -0.020609 -0.057016 -0.029447 1.00463 16.93417 5.87531 -0.068109 -0.013357 0.006427 3.37752 20.06385 7.08629 0.040414 0.046864 -0.051566 4.39993 19.82959 5.82694 0.015706 0.166599 -0.019031 ----------------------------------------------------------------------------------- total drift: 0.015211 0.007318 -0.043326 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3855315054 eV energy without entropy= -444.3664062154 energy(sigma->0) = -444.37915641 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.705 2 0.723 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.717 5 0.704 0.927 0.164 1.795 6 0.709 0.930 0.151 1.790 7 0.725 0.940 0.059 1.725 8 0.706 0.915 0.148 1.769 9 0.725 0.942 0.060 1.727 10 0.706 0.917 0.148 1.771 11 0.628 0.956 0.485 2.070 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.925 0.057 1.707 15 0.724 0.922 0.060 1.706 16 0.709 0.929 0.151 1.790 17 0.705 0.925 0.162 1.791 18 0.725 0.920 0.056 1.702 19 0.706 0.917 0.148 1.772 20 0.726 0.918 0.055 1.699 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.706 25 0.723 0.930 0.062 1.715 26 0.705 0.919 0.164 1.788 27 0.709 0.927 0.151 1.788 28 0.725 0.943 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.725 0.939 0.059 1.724 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.925 0.061 1.708 36 0.709 0.933 0.152 1.795 37 0.704 0.921 0.166 1.791 38 0.724 0.923 0.056 1.704 39 0.706 0.918 0.148 1.772 40 0.724 0.922 0.056 1.702 41 0.706 0.916 0.148 1.770 42 0.627 0.955 0.485 2.067 43 1.236 2.975 0.005 4.216 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.192 48 1.245 2.942 0.010 4.197 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.195 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.235 2.977 0.005 4.217 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.149 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.004 0.000 0.149 74 0.960 2.266 0.008 3.233 75 1.472 3.753 0.005 5.231 76 1.474 3.751 0.006 5.231 77 1.474 3.750 0.006 5.229 78 1.471 3.757 0.005 5.233 79 1.503 3.557 0.004 5.064 80 1.505 3.546 0.004 5.054 -------------------------------------------------- tot 61.82 110.41 5.01 177.24 total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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): 741.098 User time (sec): 739.366 System time (sec): 1.732 Elapsed time (sec): 741.147 Maximum memory used (kb): 1587444. Average memory used (kb): N/A Minor page faults: 171752 Major page faults: 0 Voluntary context switches: 7965