vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:24:12 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.098 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38 6 0.101 0.537 0.307- 44 1.69 26 2.34 9 2.35 5 2.35 7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.098 0.458 0.191- 4 2.34 6 2.35 7 2.35 28 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.332 0.656 0.516- 76 1.59 43 1.59 78 1.61 74 1.76 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37 14 0.099 0.309 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37 16 0.853 0.539 0.947- 55 1.69 17 2.34 37 2.35 7 2.36 17 0.106 0.541 0.827- 48 1.67 16 2.34 36 2.34 20 2.41 18 0.850 0.463 0.564- 20 2.36 40 2.37 2 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39 20 0.099 0.465 0.693- 38 2.36 18 2.36 15 2.37 17 2.41 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.064- 33 2.36 3 2.37 24 2.37 39 2.38 23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.352 0.537 0.430- 43 1.69 6 2.34 27 2.35 38 2.38 27 0.607 0.537 0.309- 52 1.69 5 2.35 26 2.35 30 2.36 28 0.351 0.458 0.069- 33 2.34 30 2.35 36 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.604 0.459 0.191- 25 2.34 28 2.35 7 2.35 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 15 2.35 35 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37 36 0.355 0.536 0.953- 47 1.69 37 2.34 17 2.34 28 2.35 37 0.600 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38 38 0.348 0.463 0.565- 20 2.36 40 2.36 23 2.37 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 38 2.36 18 2.37 35 2.37 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.606 0.659 0.736- 77 1.59 75 1.60 56 1.60 74 1.76 43 0.345 0.593 0.514- 11 1.59 26 1.69 44 0.110 0.590 0.213- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.048- 62 1.01 36 1.69 48 0.132 0.599 0.756- 63 0.97 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.715- 65 1.01 21 1.69 51 0.851 0.593 0.528- 66 0.97 5 1.68 52 0.613 0.590 0.214- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.177 0.216- 69 1.00 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.591 0.596 0.742- 42 1.60 37 1.69 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 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 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.030 0.620 0.733- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.655- 50 1.01 66 0.935 0.621 0.514- 51 0.97 67 0.513 0.593 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.655- 58 1.01 73 0.412 0.758 0.670- 79 0.95 74 0.490 0.686 0.611- 80 1.45 11 1.76 42 1.76 75 0.804 0.676 0.718- 42 1.60 76 0.352 0.680 0.382- 11 1.59 77 0.536 0.686 0.859- 42 1.59 78 0.139 0.671 0.562- 11 1.61 79 0.408 0.794 0.687- 73 0.95 80 0.620 0.710 0.532- 74 1.45 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) 0.848845120 0.307663180 0.063570200 0.849243450 0.385160930 0.444253980 0.098804890 0.307412050 0.192723890 0.098305140 0.383680820 0.318141140 0.854718010 0.539742820 0.436515400 0.101050960 0.536570930 0.307382690 0.850167000 0.459491500 0.062613930 0.845214800 0.229669060 0.441986230 0.097726650 0.458455810 0.190573740 0.095074470 0.228983010 0.314253260 0.331577180 0.655813650 0.516120720 0.849359910 0.307901480 0.565231530 0.849679250 0.384101370 0.938016790 0.099435880 0.308780110 0.693388760 0.099448530 0.386709180 0.812796230 0.852648640 0.538555250 0.947128360 0.106402120 0.541033520 0.826937310 0.850181530 0.463436910 0.564285670 0.845208530 0.228985120 0.942391120 0.098821590 0.465207990 0.693401840 0.095451270 0.230000120 0.814979430 0.348855460 0.307432570 0.063588980 0.349033610 0.385035800 0.442994360 0.598858890 0.307738950 0.193020890 0.600065010 0.384055790 0.318473940 0.352460540 0.536712180 0.430367350 0.606812010 0.537394340 0.308887340 0.351446040 0.457858740 0.068502860 0.345043970 0.229670400 0.441827510 0.603546450 0.458846430 0.191353900 0.595117440 0.229154040 0.314327720 0.348732620 0.307908690 0.564521100 0.349076290 0.383885600 0.938598560 0.598683560 0.308341780 0.692735790 0.599296360 0.386057890 0.813226520 0.354507010 0.536271690 0.952913260 0.600408760 0.538931610 0.824521500 0.348351630 0.462578980 0.565296430 0.345207930 0.228883830 0.942575930 0.599650230 0.464065180 0.691803250 0.595051260 0.229713320 0.814950720 0.606045050 0.658590960 0.736465230 0.344958020 0.593045300 0.513635800 0.110131990 0.589919890 0.213368610 0.334505600 0.178251980 0.540896400 0.084268980 0.177179990 0.216188940 0.364286330 0.589226430 0.047598970 0.131809570 0.599121490 0.756132740 0.334409700 0.177194160 0.040904350 0.084668310 0.178971560 0.714768380 0.851102180 0.593266750 0.528006610 0.612652720 0.590430260 0.214280510 0.834450940 0.178257910 0.541123290 0.584505800 0.177366280 0.216193270 0.859870860 0.590834710 0.043839850 0.590995230 0.595619570 0.742052140 0.834378910 0.177270160 0.040709270 0.584541800 0.178628910 0.714906480 0.011766410 0.593400690 0.152097780 0.933421610 0.175159880 0.601528720 0.183002440 0.173771690 0.155810230 0.263271330 0.593741380 0.106183140 0.029880800 0.619615310 0.733234660 0.933094440 0.173862200 0.101117080 0.183763320 0.175533520 0.654543460 0.935120690 0.621122920 0.514186200 0.512991880 0.593423230 0.153347090 0.433533980 0.174976960 0.601159460 0.683219170 0.174025310 0.155782090 0.761210760 0.593937830 0.105152870 0.433137470 0.173897500 0.101329540 0.683625700 0.175337160 0.654616960 0.411873510 0.757555620 0.670470720 0.489616050 0.685816400 0.611210630 0.804480310 0.676016510 0.717880980 0.351732950 0.680444030 0.382121870 0.535802810 0.686124980 0.858847800 0.138904040 0.671453180 0.561832100 0.407666850 0.794195460 0.687057090 0.619774040 0.709953630 0.532489840 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) 0.84884512 0.30766318 0.06357020 0.84924345 0.38516093 0.44425398 0.09880489 0.30741205 0.19272389 0.09830514 0.38368082 0.31814114 0.85471801 0.53974282 0.43651540 0.10105096 0.53657093 0.30738269 0.85016700 0.45949150 0.06261393 0.84521480 0.22966906 0.44198623 0.09772665 0.45845581 0.19057374 0.09507447 0.22898301 0.31425326 0.33157718 0.65581365 0.51612072 0.84935991 0.30790148 0.56523153 0.84967925 0.38410137 0.93801679 0.09943588 0.30878011 0.69338876 0.09944853 0.38670918 0.81279623 0.85264864 0.53855525 0.94712836 0.10640212 0.54103352 0.82693731 0.85018153 0.46343691 0.56428567 0.84520853 0.22898512 0.94239112 0.09882159 0.46520799 0.69340184 0.09545127 0.23000012 0.81497943 0.34885546 0.30743257 0.06358898 0.34903361 0.38503580 0.44299436 0.59885889 0.30773895 0.19302089 0.60006501 0.38405579 0.31847394 0.35246054 0.53671218 0.43036735 0.60681201 0.53739434 0.30888734 0.35144604 0.45785874 0.06850286 0.34504397 0.22967040 0.44182751 0.60354645 0.45884643 0.19135390 0.59511744 0.22915404 0.31432772 0.34873262 0.30790869 0.56452110 0.34907629 0.38388560 0.93859856 0.59868356 0.30834178 0.69273579 0.59929636 0.38605789 0.81322652 0.35450701 0.53627169 0.95291326 0.60040876 0.53893161 0.82452150 0.34835163 0.46257898 0.56529643 0.34520793 0.22888383 0.94257593 0.59965023 0.46406518 0.69180325 0.59505126 0.22971332 0.81495072 0.60604505 0.65859096 0.73646523 0.34495802 0.59304530 0.51363580 0.11013199 0.58991989 0.21336861 0.33450560 0.17825198 0.54089640 0.08426898 0.17717999 0.21618894 0.36428633 0.58922643 0.04759897 0.13180957 0.59912149 0.75613274 0.33440970 0.17719416 0.04090435 0.08466831 0.17897156 0.71476838 0.85110218 0.59326675 0.52800661 0.61265272 0.59043026 0.21428051 0.83445094 0.17825791 0.54112329 0.58450580 0.17736628 0.21619327 0.85987086 0.59083471 0.04383985 0.59099523 0.59561957 0.74205214 0.83437891 0.17727016 0.04070927 0.58454180 0.17862891 0.71490648 0.01176641 0.59340069 0.15209778 0.93342161 0.17515988 0.60152872 0.18300244 0.17377169 0.15581023 0.26327133 0.59374138 0.10618314 0.02988080 0.61961531 0.73323466 0.93309444 0.17386220 0.10111708 0.18376332 0.17553352 0.65454346 0.93512069 0.62112292 0.51418620 0.51299188 0.59342323 0.15334709 0.43353398 0.17497696 0.60115946 0.68321917 0.17402531 0.15578209 0.76121076 0.59393783 0.10515287 0.43313747 0.17389750 0.10132954 0.68362570 0.17533716 0.65461696 0.41187351 0.75755562 0.67047072 0.48961605 0.68581640 0.61121063 0.80448031 0.67601651 0.71788098 0.35173295 0.68044403 0.38212187 0.53580281 0.68612498 0.85884780 0.13890404 0.67145318 0.56183210 0.40766685 0.79419546 0.68705709 0.61977404 0.70995363 0.53248984 position of ions in cartesian coordinates (Angst): 6.50478504 7.79193923 0.68892679 6.50783748 9.75466275 4.81449589 0.75715175 7.78557906 2.08859890 0.75332212 9.71717718 3.44777825 6.54978958 13.66963461 4.73063088 0.77436361 13.58930269 3.33118613 6.51491474 11.63717363 0.67856344 6.47696553 5.81664455 4.78991969 0.74888909 11.61094354 2.06529717 0.72856517 5.79926951 3.40564428 2.54090909 16.60926766 5.59333443 6.50872993 7.79797446 6.12556105 6.51117706 9.72782812 10.16553184 0.76198709 7.82022682 7.51443427 0.76208403 9.79387403 8.80848407 6.53393179 13.63955797 10.26427629 0.81537009 13.70232313 8.96173463 6.51502608 11.73709587 6.11531052 6.47691749 5.79932295 10.21293759 0.75727973 11.78195060 7.51457602 0.73145263 5.82502904 8.83214398 2.67331428 7.78609875 0.68913031 2.67467946 9.75149368 4.80084506 4.58911556 7.79385820 2.09181757 4.59835818 9.72667375 3.45138489 2.70094036 13.59288001 4.66400287 4.65006111 13.61015653 3.34749241 2.69316615 11.59582202 0.74238330 2.64410645 5.81667848 4.78819960 4.62503680 11.62083646 2.07375197 4.56044445 5.80360105 3.40645123 2.67237294 7.79815706 6.11786194 2.67500652 9.72236348 10.17183663 4.58777199 7.80912559 7.50735787 4.59246794 9.77737933 8.81314724 2.71662267 13.58172408 10.32696876 4.60099237 13.64908974 8.93555387 2.66945338 11.71536776 6.12626439 2.64536289 5.79675766 10.21494042 4.59517968 11.75300756 7.49725169 4.55993731 5.81776548 8.83183284 4.64418382 16.67960637 7.98126518 2.64344780 15.01958388 5.56640471 0.84395245 14.94042912 2.31233110 2.56334986 4.51444530 5.86183492 0.64576162 4.48729586 2.34289575 2.79156258 14.92286641 0.51584241 1.01006992 15.17347068 8.19440710 2.56261497 4.48765473 0.44329108 0.64882173 4.53266952 7.74613077 6.52208112 15.02519236 5.72214491 4.69481906 14.95335485 2.32221360 6.39448100 4.51459548 5.86429379 4.47912640 4.49201388 2.34294268 6.58927639 14.96359803 0.47510385 4.52885555 15.08478035 8.04181197 6.39392903 4.48957953 0.44117694 4.47940227 4.52399150 7.74762740 0.09016718 15.02858456 1.64832319 7.15290314 4.43613415 6.51892314 1.40236600 4.40097658 1.68855597 2.01747453 15.03721294 1.15073430 0.22897956 15.69250126 7.94625465 7.15039600 4.40326885 1.09583209 1.40819670 4.44559703 7.09345766 7.16592336 15.73068330 5.57236954 3.93110808 15.02915541 1.66186228 3.32221424 4.43150148 6.51492137 5.23557682 4.40739981 1.68825101 5.83323417 15.04218827 1.13956899 3.31917575 4.40416286 1.09813457 5.23869210 4.44062398 7.09425420 3.15622789 19.18600514 7.26606552 3.75197675 17.36912331 6.62384851 6.16481306 17.12092934 7.77986283 2.69536477 17.23306159 4.14115406 4.10591051 17.37693847 9.30755691 1.06443555 17.00535753 6.08872054 3.12399184 20.11395306 7.44581632 4.74939045 17.98042762 5.77073084 -------------------------------------------------------------------------------------------------------- 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 810198. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9183. 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 2339 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2092825E+04 (-0.1161477E+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 = 23169.66910675 -Hartree energ DENC = -37343.79607830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.37530138 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01281107 eigenvalues EBANDS = -543.49815882 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2092.82471282 eV energy without entropy = 2092.83752389 energy(sigma->0) = 2092.82898318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.2232511E+04 (-0.2141966E+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 = 23169.66910675 -Hartree energ DENC = -37343.79607830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.37530138 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00408725 eigenvalues EBANDS = -2776.02557070 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.68580073 eV energy without entropy = -139.68988798 energy(sigma->0) = -139.68716315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3227243E+03 (-0.3194295E+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 = 23169.66910675 -Hartree energ DENC = -37343.79607830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.37530138 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00320410 eigenvalues EBANDS = -3098.74893943 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.41005261 eV energy without entropy = -462.41325671 energy(sigma->0) = -462.41112064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1263193E+02 (-0.1256976E+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 = 23169.66910675 -Hartree energ DENC = -37343.79607830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.37530138 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00347819 eigenvalues EBANDS = -3111.38114195 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.04198104 eV energy without entropy = -475.04545923 energy(sigma->0) = -475.04314044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4845146E+00 (-0.4839568E+00) number of electron 325.9999923 magnetization augmentation part 11.8412802 magnetization Broyden mixing: rms(total) = 0.42226E+01 rms(broyden)= 0.42185E+01 rms(prec ) = 0.43769E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37343.79607830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.37530138 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00349079 eigenvalues EBANDS = -3111.86566913 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.52649562 eV energy without entropy = -475.52998641 energy(sigma->0) = -475.52765922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2940907E+02 (-0.1262692E+02) number of electron 325.9999925 magnetization augmentation part 9.5062374 magnetization Broyden mixing: rms(total) = 0.24903E+01 rms(broyden)= 0.24894E+01 rms(prec ) = 0.25168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0699 1.0699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37738.90457984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32111495 PAW double counting = 19923.08670144 -19253.66885746 entropy T*S EENTRO = 0.00397186 eigenvalues EBANDS = -2706.50675791 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11742599 eV energy without entropy = -446.12139786 energy(sigma->0) = -446.11874995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1559421E+00 (-0.1578040E+01) number of electron 325.9999926 magnetization augmentation part 8.9478938 magnetization Broyden mixing: rms(total) = 0.10518E+01 rms(broyden)= 0.10516E+01 rms(prec ) = 0.10767E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1966 1.1966 1.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37808.09470200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.20143510 PAW double counting = 28320.08188288 -27650.74882871 entropy T*S EENTRO = 0.00336548 eigenvalues EBANDS = -2643.26750183 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.27336812 eV energy without entropy = -446.27673360 energy(sigma->0) = -446.27448995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.4999747E+00 (-0.1809880E+00) number of electron 325.9999926 magnetization augmentation part 9.1652474 magnetization Broyden mixing: rms(total) = 0.45002E+00 rms(broyden)= 0.44998E+00 rms(prec ) = 0.46330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 1.0403 1.0403 2.3404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37824.06286119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.16518355 PAW double counting = 31688.66210325 -31019.11435891 entropy T*S EENTRO = 0.00321199 eigenvalues EBANDS = -2628.97765309 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77339345 eV energy without entropy = -445.77660543 energy(sigma->0) = -445.77446411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4474161E-01 (-0.5191133E-01) number of electron 325.9999926 magnetization augmentation part 9.2227636 magnetization Broyden mixing: rms(total) = 0.85693E-01 rms(broyden)= 0.85664E-01 rms(prec ) = 0.90802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 2.5004 1.0967 1.0967 1.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37871.92851330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31480537 PAW double counting = 34738.70242046 -34069.36780257 entropy T*S EENTRO = 0.00323845 eigenvalues EBANDS = -2585.00378120 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72865183 eV energy without entropy = -445.73189028 energy(sigma->0) = -445.72973132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.8823105E-02 (-0.1283826E-01) number of electron 325.9999926 magnetization augmentation part 9.1801922 magnetization Broyden mixing: rms(total) = 0.49883E-01 rms(broyden)= 0.49838E-01 rms(prec ) = 0.53345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 2.3826 1.7584 1.0048 1.0849 1.0849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37883.27743157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07525986 PAW double counting = 35127.01742936 -34457.62882090 entropy T*S EENTRO = 0.00323024 eigenvalues EBANDS = -2574.47812289 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73747494 eV energy without entropy = -445.74070518 energy(sigma->0) = -445.73855168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.3886948E-02 (-0.1997932E-02) number of electron 325.9999926 magnetization augmentation part 9.1947121 magnetization Broyden mixing: rms(total) = 0.17951E-01 rms(broyden)= 0.17937E-01 rms(prec ) = 0.21415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 2.5516 1.9887 1.1519 0.9864 1.0547 1.0547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37882.36218256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93480027 PAW double counting = 34968.00540023 -34298.49683874 entropy T*S EENTRO = 0.00321468 eigenvalues EBANDS = -2575.37673673 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74136188 eV energy without entropy = -445.74457657 energy(sigma->0) = -445.74243345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.2399159E-02 (-0.6012232E-03) number of electron 325.9999926 magnetization augmentation part 9.1970557 magnetization Broyden mixing: rms(total) = 0.10983E-01 rms(broyden)= 0.10979E-01 rms(prec ) = 0.13887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 2.7555 2.4374 0.9494 1.1095 1.1095 1.0559 1.0559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37885.60870181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12135003 PAW double counting = 34976.99299284 -34307.48262628 entropy T*S EENTRO = 0.00321319 eigenvalues EBANDS = -2572.32096997 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74376104 eV energy without entropy = -445.74697423 energy(sigma->0) = -445.74483211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2124082E-02 (-0.2854280E-03) number of electron 325.9999926 magnetization augmentation part 9.1910663 magnetization Broyden mixing: rms(total) = 0.64007E-02 rms(broyden)= 0.63946E-02 rms(prec ) = 0.86136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4224 2.6817 2.2668 1.1250 1.0290 1.1233 1.1233 1.0152 1.0152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37887.68136681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21500135 PAW double counting = 34961.21396665 -34291.69602894 entropy T*S EENTRO = 0.00320898 eigenvalues EBANDS = -2570.35164732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74588513 eV energy without entropy = -445.74909411 energy(sigma->0) = -445.74695479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.8951168E-03 (-0.4693119E-04) number of electron 325.9999926 magnetization augmentation part 9.1934416 magnetization Broyden mixing: rms(total) = 0.44429E-02 rms(broyden)= 0.44411E-02 rms(prec ) = 0.67529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 2.8433 2.3032 1.5380 1.1173 1.1173 1.0039 1.0039 0.9776 0.8762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37887.64202089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20936361 PAW double counting = 34954.24580644 -34284.73083251 entropy T*S EENTRO = 0.00320915 eigenvalues EBANDS = -2570.38328700 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74678024 eV energy without entropy = -445.74998939 energy(sigma->0) = -445.74784996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2045075E-02 (-0.4130891E-04) number of electron 325.9999926 magnetization augmentation part 9.1928090 magnetization Broyden mixing: rms(total) = 0.29603E-02 rms(broyden)= 0.29587E-02 rms(prec ) = 0.45333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 3.3236 2.3391 2.3391 1.0227 1.0227 1.0798 1.0798 1.1153 0.8638 0.8217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37888.46943816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24430074 PAW double counting = 34942.42604032 -34272.91989119 entropy T*S EENTRO = 0.00320846 eigenvalues EBANDS = -2569.58402643 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74882532 eV energy without entropy = -445.75203377 energy(sigma->0) = -445.74989480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1994854E-02 (-0.3319807E-04) number of electron 325.9999926 magnetization augmentation part 9.1939288 magnetization Broyden mixing: rms(total) = 0.24825E-02 rms(broyden)= 0.24812E-02 rms(prec ) = 0.31936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5263 3.8230 2.5533 2.3463 0.9940 0.9940 1.0418 1.0418 1.0795 1.0128 1.0128 0.8899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37888.73694458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24843150 PAW double counting = 34933.55848169 -34264.05443825 entropy T*S EENTRO = 0.00320761 eigenvalues EBANDS = -2569.32053909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75082017 eV energy without entropy = -445.75402778 energy(sigma->0) = -445.75188937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1031995E-02 (-0.2140860E-04) number of electron 325.9999926 magnetization augmentation part 9.1954845 magnetization Broyden mixing: rms(total) = 0.20016E-02 rms(broyden)= 0.20005E-02 rms(prec ) = 0.23693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5460 4.2352 2.6019 2.2884 1.2217 1.2217 1.0596 1.0596 1.1409 0.9640 0.9640 0.8973 0.8973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37888.63851942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24259614 PAW double counting = 34936.19487022 -34266.68816169 entropy T*S EENTRO = 0.00320754 eigenvalues EBANDS = -2569.41682591 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75185217 eV energy without entropy = -445.75505970 energy(sigma->0) = -445.75292134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4959099E-03 (-0.8625751E-05) number of electron 325.9999926 magnetization augmentation part 9.1950178 magnetization Broyden mixing: rms(total) = 0.15188E-02 rms(broyden)= 0.15176E-02 rms(prec ) = 0.17581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6435 5.1934 2.7681 2.3297 1.9559 1.0239 1.0239 0.9929 0.9929 1.1229 0.9326 0.9326 1.0485 1.0485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37888.58151767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24393410 PAW double counting = 34944.77937835 -34275.27185210 entropy T*S EENTRO = 0.00320742 eigenvalues EBANDS = -2569.47647912 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75234808 eV energy without entropy = -445.75555549 energy(sigma->0) = -445.75341721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.3211391E-03 (-0.4140771E-05) number of electron 325.9999926 magnetization augmentation part 9.1949003 magnetization Broyden mixing: rms(total) = 0.81827E-03 rms(broyden)= 0.81780E-03 rms(prec ) = 0.96180E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7107 6.1819 3.0157 2.3622 2.3622 1.0890 1.0890 1.0503 1.0503 0.9456 0.9456 1.0221 1.0221 0.9069 0.9069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37888.43834240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24132217 PAW double counting = 34949.45395131 -34279.94664711 entropy T*S EENTRO = 0.00320771 eigenvalues EBANDS = -2569.61714186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75266922 eV energy without entropy = -445.75587693 energy(sigma->0) = -445.75373845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.1185789E-03 (-0.3879551E-05) number of electron 325.9999926 magnetization augmentation part 9.1945887 magnetization Broyden mixing: rms(total) = 0.81535E-03 rms(broyden)= 0.81452E-03 rms(prec ) = 0.88749E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6593 6.3152 3.0347 2.3634 2.3634 0.9937 0.9937 1.0002 1.0002 1.0792 1.0792 1.0032 1.0032 0.9231 0.9231 0.8138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37888.32237034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23987795 PAW double counting = 34950.92731377 -34281.42015682 entropy T*S EENTRO = 0.00320784 eigenvalues EBANDS = -2569.73164115 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75278779 eV energy without entropy = -445.75599563 energy(sigma->0) = -445.75385707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3040756E-04 (-0.6559329E-06) number of electron 325.9999926 magnetization augmentation part 9.1945240 magnetization Broyden mixing: rms(total) = 0.50047E-03 rms(broyden)= 0.50033E-03 rms(prec ) = 0.56449E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7006 6.8712 3.0618 2.3636 2.3636 1.0384 1.0384 1.3476 1.3476 0.9717 0.9717 1.0090 1.0090 0.9752 0.9169 0.9617 0.9617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37888.27027989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23921666 PAW double counting = 34950.36304028 -34280.85531032 entropy T*S EENTRO = 0.00320783 eigenvalues EBANDS = -2569.78367372 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75281820 eV energy without entropy = -445.75602603 energy(sigma->0) = -445.75388748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4385123E-04 (-0.7633865E-06) number of electron 325.9999926 magnetization augmentation part 9.1945625 magnetization Broyden mixing: rms(total) = 0.33201E-03 rms(broyden)= 0.33175E-03 rms(prec ) = 0.38260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6966 7.1838 3.0635 2.3639 2.3639 1.9153 1.0051 1.0051 1.0259 1.0259 1.0436 1.0436 1.0922 1.0922 0.9677 0.9677 0.8412 0.8412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37888.19408814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23865465 PAW double counting = 34948.65295427 -34279.14477945 entropy T*S EENTRO = 0.00320782 eigenvalues EBANDS = -2569.85979215 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75286205 eV energy without entropy = -445.75606987 energy(sigma->0) = -445.75393132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2989209E-04 (-0.2170446E-06) number of electron 325.9999926 magnetization augmentation part 9.1945223 magnetization Broyden mixing: rms(total) = 0.31266E-03 rms(broyden)= 0.31260E-03 rms(prec ) = 0.34592E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7415 7.5113 3.4374 2.6639 2.2637 2.2637 1.0452 1.0452 1.1692 1.1692 1.0404 1.0404 0.9449 0.9449 1.1370 0.9646 0.9646 0.8703 0.8703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37888.13427245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23893500 PAW double counting = 34947.72927258 -34278.22145085 entropy T*S EENTRO = 0.00320780 eigenvalues EBANDS = -2569.91956498 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75289194 eV energy without entropy = -445.75609974 energy(sigma->0) = -445.75396121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.1945631E-04 (-0.2238387E-06) number of electron 325.9999926 magnetization augmentation part 9.1945155 magnetization Broyden mixing: rms(total) = 0.12174E-03 rms(broyden)= 0.12162E-03 rms(prec ) = 0.14286E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7471 7.7408 3.7345 2.8351 2.2923 2.2923 1.0595 1.0595 1.1393 1.1393 0.9665 0.9665 1.0200 1.0200 1.0864 1.0864 1.0346 0.9047 0.9087 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37888.06796939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23834876 PAW double counting = 34947.19437139 -34277.68684114 entropy T*S EENTRO = 0.00320777 eigenvalues EBANDS = -2569.98500974 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75291140 eV energy without entropy = -445.75611917 energy(sigma->0) = -445.75398066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.9159012E-05 (-0.2203536E-06) number of electron 325.9999926 magnetization augmentation part 9.1945155 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66910675 -Hartree energ DENC = -37888.02987213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23789641 PAW double counting = 34947.05227378 -34277.54461410 entropy T*S EENTRO = 0.00320776 eigenvalues EBANDS = -2570.02279323 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75292056 eV energy without entropy = -445.75612832 energy(sigma->0) = -445.75398981 -------------------------------------------------------------------------------------------------------- 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 -89.2889 2 -89.3314 3 -89.2817 4 -89.3162 5 -89.6057 6 -89.5660 7 -89.2135 8 -89.6438 9 -89.2026 10 -89.6368 11 -91.3199 12 -89.2533 13 -89.3023 14 -89.2670 15 -89.3403 16 -89.6022 17 -89.5742 18 -89.3272 19 -89.6414 20 -89.3299 21 -89.6468 22 -89.2805 23 -89.3609 24 -89.2833 25 -89.3079 26 -89.7880 27 -89.5513 28 -89.1755 29 -89.6435 30 -89.1935 31 -89.6379 32 -89.2653 33 -89.3051 34 -89.2688 35 -89.3534 36 -89.5366 37 -89.8517 38 -89.3658 39 -89.6323 40 -89.3921 41 -89.6477 42 -91.2641 43 -76.8601 44 -76.4881 45 -76.4544 46 -76.4575 47 -76.4529 48 -76.3383 49 -76.4563 50 -76.4559 51 -76.4125 52 -76.4129 53 -76.4494 54 -76.4591 55 -76.5014 56 -76.8880 57 -76.4638 58 -76.4529 59 -39.7417 60 -39.7714 61 -39.8000 62 -39.7099 63 -40.4119 64 -39.8033 65 -39.7711 66 -40.5818 67 -39.5950 68 -39.7800 69 -39.8025 70 -39.7092 71 -39.7992 72 -39.7682 73 -39.8607 74 -70.9153 75 -81.5005 76 -81.3000 77 -81.2594 78 -81.6952 79 -79.3941 80 -81.7663 E-fermi : -0.0640 XC(G=0): -5.5326 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.2527 2.00000 2 -25.9659 2.00000 3 -25.7854 2.00000 4 -25.3668 2.00000 5 -25.2971 2.00000 6 -23.7968 2.00000 7 -21.2476 2.00000 8 -21.1879 2.00000 9 -21.1446 2.00000 10 -20.9807 2.00000 11 -20.8855 2.00000 12 -20.7370 2.00000 13 -20.6880 2.00000 14 -20.6596 2.00000 15 -20.6579 2.00000 16 -20.6565 2.00000 17 -20.6540 2.00000 18 -20.6513 2.00000 19 -20.6279 2.00000 20 -20.2215 2.00000 21 -20.1604 2.00000 22 -20.1227 2.00000 23 -16.3563 2.00000 24 -11.8836 2.00000 25 -11.2634 2.00000 26 -11.0520 2.00000 27 -10.8132 2.00000 28 -10.7508 2.00000 29 -10.6100 2.00000 30 -10.3440 2.00000 31 -10.2963 2.00000 32 -10.1907 2.00000 33 -10.0688 2.00000 34 -9.8906 2.00000 35 -9.8821 2.00000 36 -9.7467 2.00000 37 -9.7385 2.00000 38 -9.6492 2.00000 39 -9.6275 2.00000 40 -9.5900 2.00000 41 -9.4908 2.00000 42 -9.3493 2.00000 43 -9.1707 2.00000 44 -9.1658 2.00000 45 -9.0936 2.00000 46 -9.0609 2.00000 47 -8.9321 2.00000 48 -8.8931 2.00000 49 -8.7835 2.00000 50 -8.6318 2.00000 51 -8.6156 2.00000 52 -8.5787 2.00000 53 -8.3278 2.00000 54 -8.3144 2.00000 55 -8.1605 2.00000 56 -8.1145 2.00000 57 -8.0572 2.00000 58 -7.9420 2.00000 59 -7.7773 2.00000 60 -7.7164 2.00000 61 -7.6691 2.00000 62 -7.5294 2.00000 63 -7.4067 2.00000 64 -7.3947 2.00000 65 -7.3298 2.00000 66 -7.2584 2.00000 67 -7.1597 2.00000 68 -7.1394 2.00000 69 -7.1007 2.00000 70 -6.7821 2.00000 71 -6.6429 2.00000 72 -6.5892 2.00000 73 -6.5514 2.00000 74 -6.5417 2.00000 75 -6.4606 2.00000 76 -6.4125 2.00000 77 -6.3686 2.00000 78 -6.3489 2.00000 79 -6.3099 2.00000 80 -6.3013 2.00000 81 -6.2222 2.00000 82 -6.2135 2.00000 83 -6.0836 2.00000 84 -6.0159 2.00000 85 -5.9765 2.00000 86 -5.8643 2.00000 87 -5.8424 2.00000 88 -5.7336 2.00000 89 -5.5869 2.00000 90 -5.5742 2.00000 91 -5.4278 2.00000 92 -5.3521 2.00000 93 -5.3062 2.00000 94 -5.1939 2.00000 95 -5.1824 2.00000 96 -5.0866 2.00000 97 -5.0567 2.00000 98 -5.0373 2.00000 99 -4.9439 2.00000 100 -4.7710 2.00000 101 -4.7518 2.00000 102 -4.6687 2.00000 103 -4.5693 2.00000 104 -4.4892 2.00000 105 -4.4830 2.00000 106 -4.4716 2.00000 107 -4.4385 2.00000 108 -4.3358 2.00000 109 -4.2610 2.00000 110 -4.2132 2.00000 111 -4.2074 2.00000 112 -4.1826 2.00000 113 -4.1505 2.00000 114 -4.1293 2.00000 115 -4.1115 2.00000 116 -4.0579 2.00000 117 -4.0355 2.00000 118 -4.0137 2.00000 119 -3.9536 2.00000 120 -3.8809 2.00000 121 -3.8571 2.00000 122 -3.7226 2.00000 123 -3.6339 2.00000 124 -3.6070 2.00000 125 -3.5852 2.00000 126 -3.4634 2.00000 127 -3.4441 2.00000 128 -3.3695 2.00000 129 -3.3019 2.00000 130 -3.2471 2.00000 131 -3.2351 2.00000 132 -3.1939 2.00000 133 -3.1200 2.00000 134 -3.0754 2.00000 135 -3.0283 2.00000 136 -2.9906 2.00000 137 -2.9756 2.00000 138 -2.7187 2.00000 139 -2.6740 2.00000 140 -2.4656 2.00000 141 -2.2462 2.00000 142 -2.2190 2.00000 143 -2.0940 2.00000 144 -2.0016 2.00000 145 -1.8724 2.00000 146 -1.8584 2.00000 147 -1.8388 2.00000 148 -1.8203 2.00000 149 -1.7538 2.00000 150 -1.7441 2.00000 151 -1.7159 2.00000 152 -1.7095 2.00000 153 -1.6681 2.00000 154 -1.6626 2.00000 155 -1.4748 2.00000 156 -1.4211 2.00000 157 -1.3724 2.00000 158 -1.3219 2.00000 159 -1.2209 2.00000 160 -0.9987 2.00000 161 -0.8799 2.00000 162 -0.5498 2.00316 163 -0.2309 1.99664 164 0.7675 -0.00000 165 1.1129 -0.00000 166 1.1294 -0.00000 167 1.1573 -0.00000 168 1.1803 -0.00000 169 1.1850 -0.00000 170 1.3191 -0.00000 171 1.3528 -0.00000 172 1.3803 -0.00000 173 1.4807 -0.00000 174 1.5108 -0.00000 175 1.6669 -0.00000 176 1.7018 -0.00000 177 1.7183 -0.00000 178 1.8566 -0.00000 179 1.9399 -0.00000 180 2.0049 -0.00000 181 2.1525 -0.00000 182 2.1603 -0.00000 183 2.5347 -0.00000 184 2.5505 -0.00000 185 2.6307 -0.00000 186 2.6663 -0.00000 187 2.7427 -0.00000 188 2.7462 -0.00000 189 2.8370 -0.00000 190 2.9008 -0.00000 191 2.9220 -0.00000 192 2.9421 -0.00000 193 2.9519 -0.00000 194 2.9810 -0.00000 195 3.0134 -0.00000 196 3.2984 -0.00000 197 3.3042 -0.00000 198 3.3905 -0.00000 199 3.4549 -0.00000 200 3.5812 -0.00000 201 3.6409 -0.00000 202 3.6823 -0.00000 203 3.6952 -0.00000 204 3.7278 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -26.2483 2.00000 2 -25.9755 2.00000 3 -25.7780 2.00000 4 -25.3658 2.00000 5 -25.2974 2.00000 6 -23.7958 2.00000 7 -21.0871 2.00000 8 -21.0703 2.00000 9 -21.0307 2.00000 10 -21.0302 2.00000 11 -20.9976 2.00000 12 -20.9970 2.00000 13 -20.9732 2.00000 14 -20.8878 2.00000 15 -20.7384 2.00000 16 -20.6265 2.00000 17 -20.3406 2.00000 18 -20.3403 2.00000 19 -20.3098 2.00000 20 -20.3009 2.00000 21 -20.2991 2.00000 22 -20.2473 2.00000 23 -16.3551 2.00000 24 -11.3797 2.00000 25 -11.3468 2.00000 26 -10.9921 2.00000 27 -10.8787 2.00000 28 -10.7156 2.00000 29 -10.4989 2.00000 30 -10.3926 2.00000 31 -10.3767 2.00000 32 -10.3246 2.00000 33 -10.2567 2.00000 34 -10.1628 2.00000 35 -10.0857 2.00000 36 -10.0039 2.00000 37 -9.8659 2.00000 38 -9.8108 2.00000 39 -9.7830 2.00000 40 -9.6988 2.00000 41 -9.5615 2.00000 42 -9.2338 2.00000 43 -9.2068 2.00000 44 -9.1345 2.00000 45 -9.0305 2.00000 46 -8.9753 2.00000 47 -8.9653 2.00000 48 -8.9282 2.00000 49 -8.8637 2.00000 50 -8.8606 2.00000 51 -8.6935 2.00000 52 -8.4706 2.00000 53 -8.2156 2.00000 54 -8.1748 2.00000 55 -8.1394 2.00000 56 -7.9750 2.00000 57 -7.9662 2.00000 58 -7.8997 2.00000 59 -7.8408 2.00000 60 -7.7395 2.00000 61 -7.6370 2.00000 62 -7.5985 2.00000 63 -7.5324 2.00000 64 -7.4196 2.00000 65 -7.1824 2.00000 66 -7.0470 2.00000 67 -7.0026 2.00000 68 -7.0014 2.00000 69 -6.9758 2.00000 70 -6.9617 2.00000 71 -6.5616 2.00000 72 -6.5236 2.00000 73 -6.4601 2.00000 74 -6.3885 2.00000 75 -6.3226 2.00000 76 -6.2842 2.00000 77 -6.2477 2.00000 78 -6.1867 2.00000 79 -6.1458 2.00000 80 -6.0619 2.00000 81 -6.0234 2.00000 82 -5.9139 2.00000 83 -5.8212 2.00000 84 -5.6690 2.00000 85 -5.5937 2.00000 86 -5.5555 2.00000 87 -5.5157 2.00000 88 -5.5008 2.00000 89 -5.4131 2.00000 90 -5.3925 2.00000 91 -5.3666 2.00000 92 -5.2708 2.00000 93 -5.2637 2.00000 94 -5.1139 2.00000 95 -5.0706 2.00000 96 -4.9524 2.00000 97 -4.9304 2.00000 98 -4.8960 2.00000 99 -4.8567 2.00000 100 -4.8494 2.00000 101 -4.8128 2.00000 102 -4.7864 2.00000 103 -4.6837 2.00000 104 -4.6469 2.00000 105 -4.5661 2.00000 106 -4.5334 2.00000 107 -4.4722 2.00000 108 -4.4203 2.00000 109 -4.4011 2.00000 110 -4.3569 2.00000 111 -4.3444 2.00000 112 -4.2973 2.00000 113 -4.2204 2.00000 114 -4.1925 2.00000 115 -4.1590 2.00000 116 -4.0839 2.00000 117 -3.9833 2.00000 118 -3.9672 2.00000 119 -3.9229 2.00000 120 -3.9079 2.00000 121 -3.8353 2.00000 122 -3.8098 2.00000 123 -3.7173 2.00000 124 -3.6478 2.00000 125 -3.5063 2.00000 126 -3.5024 2.00000 127 -3.4812 2.00000 128 -3.4696 2.00000 129 -3.4620 2.00000 130 -3.4422 2.00000 131 -3.3718 2.00000 132 -3.3507 2.00000 133 -3.2464 2.00000 134 -3.1976 2.00000 135 -3.0622 2.00000 136 -3.0103 2.00000 137 -2.9194 2.00000 138 -2.8788 2.00000 139 -2.8078 2.00000 140 -2.7909 2.00000 141 -2.6370 2.00000 142 -2.6192 2.00000 143 -2.6141 2.00000 144 -2.5694 2.00000 145 -2.4967 2.00000 146 -2.4674 2.00000 147 -2.3955 2.00000 148 -2.2984 2.00000 149 -2.2349 2.00000 150 -1.8491 2.00000 151 -1.8308 2.00000 152 -1.7792 2.00000 153 -1.7565 2.00000 154 -1.7222 2.00000 155 -1.7036 2.00000 156 -1.5832 2.00000 157 -1.5420 2.00000 158 -1.4865 2.00000 159 -1.4684 2.00000 160 -1.4415 2.00000 161 -1.3880 2.00000 162 -1.2671 2.00000 163 -1.2417 2.00000 164 0.8356 -0.00000 165 0.8537 -0.00000 166 1.3023 -0.00000 167 1.3241 -0.00000 168 1.6403 -0.00000 169 1.9978 -0.00000 170 2.0360 -0.00000 171 2.0673 -0.00000 172 2.0791 -0.00000 173 2.0969 -0.00000 174 2.1264 -0.00000 175 2.2808 -0.00000 176 2.2912 -0.00000 177 2.4632 -0.00000 178 2.4926 -0.00000 179 2.6075 -0.00000 180 2.6337 -0.00000 181 2.7255 -0.00000 182 2.7439 -0.00000 183 2.8426 -0.00000 184 2.8555 -0.00000 185 2.8560 -0.00000 186 2.8674 -0.00000 187 2.8842 -0.00000 188 2.8981 -0.00000 189 3.0570 -0.00000 190 3.0948 -0.00000 191 3.1327 -0.00000 192 3.1508 -0.00000 193 3.2821 -0.00000 194 3.3335 -0.00000 195 3.8022 -0.00000 196 3.8144 -0.00000 197 3.8504 -0.00000 198 3.8658 -0.00000 199 3.9251 -0.00000 200 3.9538 -0.00000 201 3.9593 -0.00000 202 3.9654 -0.00000 203 4.0760 -0.00000 204 4.1225 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -26.2522 2.00000 2 -25.9655 2.00000 3 -25.7848 2.00000 4 -25.3664 2.00000 5 -25.2968 2.00000 6 -23.7963 2.00000 7 -21.2464 2.00000 8 -21.1710 2.00000 9 -21.1624 2.00000 10 -20.9846 2.00000 11 -20.8830 2.00000 12 -20.7375 2.00000 13 -20.6879 2.00000 14 -20.6590 2.00000 15 -20.6575 2.00000 16 -20.6570 2.00000 17 -20.6538 2.00000 18 -20.6515 2.00000 19 -20.6258 2.00000 20 -20.1994 2.00000 21 -20.1807 2.00000 22 -20.1230 2.00000 23 -16.3562 2.00000 24 -11.6333 2.00000 25 -11.6154 2.00000 26 -11.0963 2.00000 27 -11.0545 2.00000 28 -10.7534 2.00000 29 -10.4964 2.00000 30 -10.2806 2.00000 31 -10.1655 2.00000 32 -9.8645 2.00000 33 -9.8562 2.00000 34 -9.8006 2.00000 35 -9.7501 2.00000 36 -9.7201 2.00000 37 -9.6933 2.00000 38 -9.6298 2.00000 39 -9.6233 2.00000 40 -9.6140 2.00000 41 -9.6029 2.00000 42 -9.4895 2.00000 43 -9.3552 2.00000 44 -9.1951 2.00000 45 -9.1924 2.00000 46 -9.0694 2.00000 47 -9.0499 2.00000 48 -8.9640 2.00000 49 -8.7820 2.00000 50 -8.7678 2.00000 51 -8.7297 2.00000 52 -8.5976 2.00000 53 -8.3094 2.00000 54 -8.3026 2.00000 55 -8.2046 2.00000 56 -8.1589 2.00000 57 -8.0206 2.00000 58 -7.9066 2.00000 59 -7.7455 2.00000 60 -7.7393 2.00000 61 -7.6968 2.00000 62 -7.6849 2.00000 63 -7.6282 2.00000 64 -7.3846 2.00000 65 -7.3012 2.00000 66 -7.2565 2.00000 67 -7.0765 2.00000 68 -7.0367 2.00000 69 -6.7302 2.00000 70 -6.6572 2.00000 71 -6.5560 2.00000 72 -6.5314 2.00000 73 -6.4658 2.00000 74 -6.4048 2.00000 75 -6.3481 2.00000 76 -6.3347 2.00000 77 -6.3182 2.00000 78 -6.3121 2.00000 79 -6.2970 2.00000 80 -6.2782 2.00000 81 -6.2204 2.00000 82 -6.1596 2.00000 83 -6.1417 2.00000 84 -6.0738 2.00000 85 -5.9545 2.00000 86 -5.9161 2.00000 87 -5.8833 2.00000 88 -5.6594 2.00000 89 -5.6445 2.00000 90 -5.6014 2.00000 91 -5.5777 2.00000 92 -5.4637 2.00000 93 -5.3363 2.00000 94 -5.2776 2.00000 95 -5.1397 2.00000 96 -5.0004 2.00000 97 -4.9481 2.00000 98 -4.9130 2.00000 99 -4.9000 2.00000 100 -4.8937 2.00000 101 -4.8838 2.00000 102 -4.8721 2.00000 103 -4.7352 2.00000 104 -4.6856 2.00000 105 -4.6455 2.00000 106 -4.5699 2.00000 107 -4.5117 2.00000 108 -4.4687 2.00000 109 -4.3072 2.00000 110 -4.2719 2.00000 111 -4.2641 2.00000 112 -4.2425 2.00000 113 -4.2217 2.00000 114 -4.1743 2.00000 115 -4.0867 2.00000 116 -4.0491 2.00000 117 -4.0251 2.00000 118 -4.0034 2.00000 119 -3.9528 2.00000 120 -3.9339 2.00000 121 -3.8663 2.00000 122 -3.8361 2.00000 123 -3.6562 2.00000 124 -3.5829 2.00000 125 -3.4627 2.00000 126 -3.4428 2.00000 127 -3.1579 2.00000 128 -3.1295 2.00000 129 -3.1147 2.00000 130 -3.0887 2.00000 131 -2.9963 2.00000 132 -2.9870 2.00000 133 -2.9530 2.00000 134 -2.9448 2.00000 135 -2.9362 2.00000 136 -2.8944 2.00000 137 -2.7106 2.00000 138 -2.6667 2.00000 139 -2.5149 2.00000 140 -2.4906 2.00000 141 -2.4623 2.00000 142 -2.3912 2.00000 143 -2.2962 2.00000 144 -2.2685 2.00000 145 -2.2532 2.00000 146 -2.2003 2.00000 147 -2.1767 2.00000 148 -1.8180 2.00000 149 -1.7816 2.00000 150 -1.7545 2.00000 151 -1.7410 2.00000 152 -1.6435 2.00000 153 -1.6232 2.00000 154 -1.4956 2.00000 155 -1.4637 2.00000 156 -1.2061 2.00000 157 -1.1913 2.00000 158 -1.1340 2.00000 159 -1.1118 2.00000 160 -0.7994 2.00000 161 -0.7493 2.00001 162 -0.6997 2.00007 163 -0.6826 2.00011 164 0.7948 -0.00000 165 0.8682 -0.00000 166 1.4055 -0.00000 167 1.4242 -0.00000 168 1.4835 -0.00000 169 1.4977 -0.00000 170 1.5029 -0.00000 171 1.5390 -0.00000 172 1.5554 -0.00000 173 1.5704 -0.00000 174 1.5875 -0.00000 175 1.6027 -0.00000 176 1.6125 -0.00000 177 1.6610 -0.00000 178 1.7376 -0.00000 179 1.9339 -0.00000 180 1.9740 -0.00000 181 2.1042 -0.00000 182 2.1538 -0.00000 183 2.2283 -0.00000 184 2.2593 -0.00000 185 2.3081 -0.00000 186 2.3458 -0.00000 187 2.4431 -0.00000 188 2.4903 -0.00000 189 2.5744 -0.00000 190 2.5895 -0.00000 191 2.8239 -0.00000 192 2.9051 -0.00000 193 2.9280 -0.00000 194 2.9317 -0.00000 195 2.9692 -0.00000 196 2.9878 -0.00000 197 3.0588 -0.00000 198 3.0712 -0.00000 199 3.4244 -0.00000 200 3.4803 -0.00000 201 3.5799 -0.00000 202 3.6319 -0.00000 203 3.6510 -0.00000 204 3.6727 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -26.2486 2.00000 2 -25.9755 2.00000 3 -25.7780 2.00000 4 -25.3661 2.00000 5 -25.2979 2.00000 6 -23.7961 2.00000 7 -21.0869 2.00000 8 -21.0677 2.00000 9 -21.0183 2.00000 10 -21.0161 2.00000 11 -21.0131 2.00000 12 -21.0109 2.00000 13 -20.9796 2.00000 14 -20.8858 2.00000 15 -20.7393 2.00000 16 -20.6242 2.00000 17 -20.3279 2.00000 18 -20.3256 2.00000 19 -20.3144 2.00000 20 -20.3106 2.00000 21 -20.3101 2.00000 22 -20.2473 2.00000 23 -16.3551 2.00000 24 -11.1873 2.00000 25 -11.1738 2.00000 26 -11.1040 2.00000 27 -11.0833 2.00000 28 -10.8791 2.00000 29 -10.7478 2.00000 30 -10.5489 2.00000 31 -10.5441 2.00000 32 -10.4039 2.00000 33 -10.1722 2.00000 34 -9.9903 2.00000 35 -9.9768 2.00000 36 -9.8686 2.00000 37 -9.6528 2.00000 38 -9.4361 2.00000 39 -9.4018 2.00000 40 -9.3686 2.00000 41 -9.3425 2.00000 42 -9.3301 2.00000 43 -9.3197 2.00000 44 -9.3150 2.00000 45 -9.2425 2.00000 46 -9.0136 2.00000 47 -9.0043 2.00000 48 -8.9333 2.00000 49 -8.8727 2.00000 50 -8.8492 2.00000 51 -8.8432 2.00000 52 -8.8135 2.00000 53 -8.6446 2.00000 54 -8.4387 2.00000 55 -8.1789 2.00000 56 -7.8369 2.00000 57 -7.7990 2.00000 58 -7.7159 2.00000 59 -7.6991 2.00000 60 -7.6902 2.00000 61 -7.6887 2.00000 62 -7.6455 2.00000 63 -7.6267 2.00000 64 -7.5593 2.00000 65 -7.4450 2.00000 66 -7.3931 2.00000 67 -6.6973 2.00000 68 -6.6112 2.00000 69 -6.6026 2.00000 70 -6.5189 2.00000 71 -6.4983 2.00000 72 -6.4301 2.00000 73 -6.4177 2.00000 74 -6.3768 2.00000 75 -6.3562 2.00000 76 -6.3471 2.00000 77 -6.2504 2.00000 78 -6.2381 2.00000 79 -6.1702 2.00000 80 -6.1000 2.00000 81 -6.0523 2.00000 82 -5.9920 2.00000 83 -5.9731 2.00000 84 -5.9165 2.00000 85 -5.8402 2.00000 86 -5.6720 2.00000 87 -5.6325 2.00000 88 -5.5803 2.00000 89 -5.5558 2.00000 90 -5.3864 2.00000 91 -5.3625 2.00000 92 -5.2646 2.00000 93 -5.1011 2.00000 94 -5.0965 2.00000 95 -5.0270 2.00000 96 -5.0062 2.00000 97 -4.9906 2.00000 98 -4.9321 2.00000 99 -4.8609 2.00000 100 -4.8002 2.00000 101 -4.6996 2.00000 102 -4.6644 2.00000 103 -4.6509 2.00000 104 -4.6285 2.00000 105 -4.6279 2.00000 106 -4.5898 2.00000 107 -4.5552 2.00000 108 -4.5172 2.00000 109 -4.4780 2.00000 110 -4.3767 2.00000 111 -4.3092 2.00000 112 -4.2646 2.00000 113 -4.1346 2.00000 114 -3.9496 2.00000 115 -3.8646 2.00000 116 -3.8337 2.00000 117 -3.8275 2.00000 118 -3.8213 2.00000 119 -3.7819 2.00000 120 -3.7273 2.00000 121 -3.6515 2.00000 122 -3.6321 2.00000 123 -3.5984 2.00000 124 -3.5948 2.00000 125 -3.5769 2.00000 126 -3.5396 2.00000 127 -3.5306 2.00000 128 -3.5122 2.00000 129 -3.4624 2.00000 130 -3.4483 2.00000 131 -3.4420 2.00000 132 -3.4345 2.00000 133 -3.3650 2.00000 134 -3.3257 2.00000 135 -3.1670 2.00000 136 -3.1649 2.00000 137 -3.1386 2.00000 138 -3.1287 2.00000 139 -2.9170 2.00000 140 -2.8514 2.00000 141 -2.8422 2.00000 142 -2.8016 2.00000 143 -2.4655 2.00000 144 -2.4483 2.00000 145 -2.4408 2.00000 146 -2.3848 2.00000 147 -2.3687 2.00000 148 -2.1290 2.00000 149 -2.0847 2.00000 150 -2.0459 2.00000 151 -2.0104 2.00000 152 -1.9942 2.00000 153 -1.9667 2.00000 154 -1.9408 2.00000 155 -1.9174 2.00000 156 -1.4845 2.00000 157 -1.4433 2.00000 158 -1.3815 2.00000 159 -1.3551 2.00000 160 -1.3002 2.00000 161 -1.2718 2.00000 162 -1.2578 2.00000 163 -1.2309 2.00000 164 1.5492 -0.00000 165 1.6070 -0.00000 166 1.6454 -0.00000 167 1.6702 -0.00000 168 1.6756 -0.00000 169 1.6872 -0.00000 170 1.6915 -0.00000 171 1.7022 -0.00000 172 1.7225 -0.00000 173 1.8084 -0.00000 174 1.8456 -0.00000 175 1.8676 -0.00000 176 1.8828 -0.00000 177 2.2405 -0.00000 178 2.2575 -0.00000 179 2.2698 -0.00000 180 2.2822 -0.00000 181 2.5932 -0.00000 182 2.5968 -0.00000 183 2.6077 -0.00000 184 2.6299 -0.00000 185 3.1240 -0.00000 186 3.1341 -0.00000 187 3.1857 -0.00000 188 3.2019 -0.00000 189 3.2054 -0.00000 190 3.2336 -0.00000 191 3.2650 -0.00000 192 3.3458 -0.00000 193 3.5963 -0.00000 194 3.6285 -0.00000 195 3.6340 -0.00000 196 3.6511 -0.00000 197 3.7472 -0.00000 198 3.7871 -0.00000 199 3.8040 -0.00000 200 3.8249 -0.00000 201 4.2363 -0.00000 202 4.2563 -0.00000 203 4.2743 -0.00000 204 4.3055 -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 19.127 26.690 0.002 0.001 0.000 0.003 0.001 0.000 26.690 37.248 0.002 0.001 0.000 0.004 0.002 0.000 0.002 0.002 4.286 -0.000 -0.000 7.991 -0.001 -0.000 0.001 0.001 -0.000 4.286 -0.000 -0.001 7.991 -0.000 0.000 0.000 -0.000 -0.000 4.285 -0.000 -0.000 7.991 0.003 0.004 7.991 -0.001 -0.000 14.911 -0.001 -0.000 0.001 0.002 -0.001 7.991 -0.000 -0.001 14.911 -0.000 0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.910 total augmentation occupancy for first ion, spin component: 1 5.525 -2.059 -0.007 0.033 -0.000 0.006 -0.010 0.000 -2.059 0.880 -0.014 -0.031 0.000 0.001 0.007 -0.000 -0.007 -0.014 2.953 0.007 0.006 -0.660 0.003 -0.002 0.033 -0.031 0.007 2.891 0.007 0.003 -0.648 -0.002 -0.000 0.000 0.006 0.007 2.898 -0.002 -0.002 -0.642 0.006 0.001 -0.660 0.003 -0.002 0.156 -0.002 0.001 -0.010 0.007 0.003 -0.648 -0.002 -0.002 0.153 0.001 0.000 -0.000 -0.002 -0.002 -0.642 0.001 0.001 0.151 ------------------------ 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 29376.13083-34755.59288 28549.06550 53.33642 -12.85947 -84.96099 Hartree 33767.34191-28490.90255 32611.50951 -1.86994 29.17561 -7.61908 E(xc) -1328.99656 -1330.16973 -1327.93951 0.24342 -0.10394 -0.27052 Local -67397.81749 58984.28553-65397.68758 -44.76751 -27.54259 71.11201 n-local 904.33516 905.78461 904.37544 1.43639 -2.75498 -0.64477 augment -25.42693 -20.22531 -22.10571 -1.01971 1.01313 3.04677 Kinetic 4560.82726 4544.32864 4518.39669 -7.21237 12.22744 18.89104 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.9508422 -17.9350404 -19.8290122 0.1467058 -0.8448033 -0.4455519 in kB 0.7243109 -13.6621461 -15.1048927 0.1117542 -0.6435350 -0.3394024 external PRESSURE = -9.3475759 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 ----------------------------------------------------------------------------------------------- -.151E+00 0.143E+03 0.313E+01 0.139E+00 -.144E+03 -.334E+01 0.743E-02 0.609E+00 0.229E+00 -.324E-05 -.832E-04 0.329E-04 -.139E+00 0.848E+02 -.244E+01 0.997E-01 -.852E+02 0.189E+01 0.504E-01 0.394E+00 0.559E+00 -.918E-06 -.320E-04 -.131E-04 -.200E+00 0.144E+03 -.243E+01 0.160E+00 -.144E+03 0.272E+01 0.373E-01 0.548E+00 -.300E+00 -.928E-06 -.100E-03 0.215E-04 0.339E+00 0.891E+02 -.115E+00 -.404E+00 -.888E+02 0.261E+00 0.556E-01 -.233E+00 -.167E+00 0.739E-07 -.210E-04 0.309E-05 0.291E+00 -.319E+02 0.518E+02 0.369E+00 0.314E+02 -.541E+02 -.687E+00 0.659E+00 0.234E+01 0.683E-05 -.206E-03 -.722E-04 0.127E+02 -.386E+02 -.285E+02 -.127E+02 0.371E+02 0.304E+02 0.366E-01 0.158E+01 -.197E+01 0.245E-04 -.150E-03 0.104E-03 -.835E+00 0.261E+02 0.240E+01 0.852E+00 -.258E+02 -.271E+01 -.194E-01 -.381E+00 0.352E+00 -.263E-05 0.120E-04 0.950E-05 -.266E+01 0.212E+03 0.512E+02 0.266E+01 -.211E+03 -.528E+02 0.406E-02 -.112E+01 0.164E+01 0.255E-05 0.149E-03 -.164E-03 0.214E+01 0.293E+02 0.144E+00 -.203E+01 -.286E+02 0.323E+00 -.645E-01 -.671E+00 -.480E+00 0.104E-04 0.165E-04 0.158E-04 -.262E+01 0.214E+03 -.494E+02 0.262E+01 -.212E+03 0.510E+02 -.202E-02 -.137E+01 -.164E+01 0.576E-05 0.828E-04 0.901E-05 0.329E+01 -.341E+03 0.215E+02 -.168E+01 0.338E+03 -.233E+02 -.157E+01 0.293E+01 0.156E+01 -.797E-04 -.138E-03 0.244E-03 -.345E+00 0.143E+03 0.313E+01 0.312E+00 -.144E+03 -.328E+01 0.292E-01 0.243E+00 0.156E+00 -.580E-05 -.347E-04 -.370E-04 -.244E+00 0.892E+02 0.957E-01 0.275E+00 -.888E+02 -.329E+00 -.452E-01 -.471E+00 0.227E+00 -.401E-05 -.113E-04 0.552E-05 -.244E+00 0.142E+03 -.405E+01 0.188E+00 -.142E+03 0.412E+01 0.438E-01 0.319E+00 -.108E+00 -.710E-07 -.184E-04 -.210E-04 0.585E-01 0.829E+02 0.236E+01 -.118E+00 -.833E+02 -.178E+01 0.695E-01 0.293E+00 -.543E+00 0.121E-05 -.131E-04 0.292E-05 -.493E+01 -.470E+02 0.335E+02 0.508E+01 0.458E+02 -.354E+02 -.112E+00 0.125E+01 0.192E+01 -.679E-05 -.982E-04 -.624E-04 0.124E+02 -.273E+02 -.409E+02 -.124E+02 0.275E+02 0.435E+02 0.321E-01 -.234E+00 -.266E+01 -.110E-04 -.181E-03 0.465E-04 -.576E+00 0.269E+02 0.779E+00 0.700E+00 -.263E+02 -.909E+00 -.117E+00 -.575E+00 0.158E+00 0.168E-05 0.514E-04 -.780E-05 -.275E+01 0.214E+03 0.497E+02 0.274E+01 -.212E+03 -.513E+02 0.848E-02 -.136E+01 0.167E+01 -.500E-05 0.186E-03 0.514E-04 0.215E+01 0.214E+02 -.344E+01 -.217E+01 -.211E+02 0.352E+01 0.147E-01 -.234E+00 -.771E-01 -.535E-06 0.515E-04 -.118E-04 -.261E+01 0.212E+03 -.516E+02 0.262E+01 -.211E+03 0.533E+02 -.166E-01 -.112E+01 -.171E+01 0.370E-05 0.231E-03 0.102E-03 -.312E+00 0.144E+03 0.294E+01 0.285E+00 -.144E+03 -.324E+01 0.374E-01 0.561E+00 0.317E+00 0.150E-05 -.793E-04 0.315E-04 0.432E-01 0.859E+02 -.174E+01 -.385E-01 -.863E+02 0.129E+01 0.105E-02 0.415E+00 0.434E+00 0.138E-05 -.296E-04 -.132E-04 -.339E+00 0.144E+03 -.246E+01 0.324E+00 -.144E+03 0.275E+01 0.253E-01 0.537E+00 -.318E+00 -.124E-05 -.972E-04 0.186E-04 -.126E+00 0.889E+02 -.193E+00 0.242E+00 -.886E+02 0.317E+00 -.974E-01 -.310E+00 -.143E+00 -.118E-05 -.197E-04 0.369E-05 -.430E+01 -.193E+01 0.436E+02 0.438E+01 -.235E+00 -.472E+02 -.942E-01 0.233E+01 0.373E+01 -.244E-05 -.153E-03 -.779E-04 -.855E+01 -.401E+02 -.324E+02 0.857E+01 0.388E+02 0.342E+02 -.620E-01 0.140E+01 -.179E+01 -.222E-04 -.175E-03 0.119E-03 0.124E+01 0.314E+02 0.980E+00 -.116E+01 -.307E+02 -.160E+01 -.921E-01 -.719E+00 0.578E+00 0.421E-05 0.290E-04 0.885E-05 -.267E+01 0.212E+03 0.512E+02 0.266E+01 -.211E+03 -.528E+02 0.113E-01 -.116E+01 0.163E+01 0.118E-05 0.119E-03 -.142E-03 -.200E+01 0.290E+02 -.131E+01 0.191E+01 -.285E+02 0.171E+01 0.511E-01 -.517E+00 -.338E+00 -.969E-05 0.183E-04 0.121E-04 -.277E+01 0.213E+03 -.494E+02 0.276E+01 -.212E+03 0.510E+02 0.159E-01 -.134E+01 -.164E+01 0.252E-05 0.152E-03 0.688E-04 -.249E+00 0.143E+03 0.320E+01 0.218E+00 -.144E+03 -.333E+01 0.379E-01 0.336E+00 0.142E+00 0.494E-05 -.384E-04 -.376E-04 0.419E+00 0.892E+02 0.704E+00 -.407E+00 -.889E+02 -.816E+00 0.803E-02 -.308E+00 0.135E+00 0.478E-05 -.791E-05 0.842E-05 -.276E+00 0.142E+03 -.390E+01 0.283E+00 -.143E+03 0.398E+01 0.815E-02 0.366E+00 -.881E-01 -.145E-05 -.217E-04 -.160E-04 -.152E+00 0.844E+02 0.219E+01 0.191E+00 -.849E+02 -.155E+01 -.469E-01 0.378E+00 -.620E+00 -.199E-05 -.187E-04 0.204E-05 0.836E+01 -.363E+02 0.314E+02 -.888E+01 0.348E+02 -.332E+02 0.422E+00 0.148E+01 0.186E+01 0.195E-04 0.540E-04 0.591E-04 -.731E+01 -.107E+02 -.437E+02 0.753E+01 0.830E+01 0.476E+02 -.279E+00 0.259E+01 -.403E+01 0.990E-05 -.427E-03 0.253E-03 0.953E+00 0.305E+02 -.596E+00 -.102E+01 -.302E+02 0.555E+00 0.648E-01 -.226E+00 0.371E-01 -.373E-06 0.461E-04 -.135E-04 -.275E+01 0.214E+03 0.498E+02 0.275E+01 -.213E+03 -.514E+02 0.135E-01 -.140E+01 0.164E+01 0.414E-05 0.166E-03 0.601E-04 -.157E+01 0.272E+02 -.147E+01 0.158E+01 -.271E+02 0.132E+01 0.159E-03 -.891E-01 0.970E-01 0.910E-06 0.362E-04 -.513E-05 -.270E+01 0.212E+03 -.516E+02 0.269E+01 -.211E+03 0.532E+02 0.205E-01 -.112E+01 -.170E+01 -.182E-05 0.210E-03 0.741E-04 0.137E+02 -.332E+03 -.542E+02 -.142E+02 0.330E+03 0.541E+02 0.518E+00 0.209E+01 0.121E+00 0.967E-04 0.254E-03 -.168E-03 -.320E+01 -.179E+03 0.182E+02 0.466E+01 0.168E+03 -.289E+01 -.136E+01 0.104E+02 -.154E+02 -.103E-03 0.135E-03 -.131E-03 0.216E+01 -.448E+03 0.128E+01 0.202E+02 0.470E+03 0.619E+01 -.223E+02 -.211E+02 -.744E+01 0.778E-04 -.484E-03 0.187E-03 0.258E+02 0.625E+03 0.502E+02 -.494E+02 -.646E+03 -.566E+02 0.236E+02 0.208E+02 0.644E+01 0.831E-04 0.731E-03 -.407E-03 0.262E+02 0.627E+03 -.499E+02 -.500E+02 -.647E+03 0.566E+02 0.238E+02 0.208E+02 -.668E+01 0.490E-04 0.189E-03 0.101E-03 -.584E+01 -.438E+03 0.148E+02 0.286E+02 0.458E+03 -.218E+02 -.227E+02 -.204E+02 0.690E+01 0.288E-04 -.349E-03 -.165E-03 -.247E+02 -.356E+03 -.870E+02 0.600E+02 0.363E+03 0.833E+02 -.352E+02 -.722E+01 0.375E+01 -.746E-05 -.171E-03 -.115E-03 0.261E+02 0.627E+03 0.505E+02 -.499E+02 -.648E+03 -.571E+02 0.238E+02 0.209E+02 0.661E+01 -.747E-05 0.320E-03 0.243E-03 0.259E+02 0.622E+03 -.505E+02 -.495E+02 -.642E+03 0.567E+02 0.236E+02 0.205E+02 -.619E+01 0.568E-04 0.885E-03 0.594E-04 0.225E+02 -.291E+03 0.416E+02 -.495E+02 0.287E+03 -.173E+02 0.268E+02 0.319E+01 -.243E+02 0.477E-04 -.202E-03 0.714E-04 -.496E+02 -.446E+03 -.123E+02 0.712E+02 0.468E+03 0.194E+02 -.215E+02 -.218E+02 -.708E+01 -.765E-04 -.415E-03 0.156E-03 0.258E+02 0.625E+03 0.503E+02 -.493E+02 -.646E+03 -.567E+02 0.235E+02 0.209E+02 0.646E+01 0.590E-04 0.760E-03 -.408E-03 0.259E+02 0.626E+03 -.499E+02 -.497E+02 -.647E+03 0.566E+02 0.237E+02 0.209E+02 -.668E+01 0.151E-04 0.155E-03 0.103E-03 -.409E+02 -.461E+03 0.880E+01 0.630E+02 0.483E+03 -.156E+02 -.221E+02 -.212E+02 0.675E+01 -.227E-04 -.437E-03 -.220E-03 0.581E+01 -.193E+03 -.368E+02 -.938E+01 0.183E+03 0.218E+02 0.345E+01 0.101E+02 0.153E+02 0.282E-05 0.115E-03 -.399E-04 0.260E+02 0.626E+03 0.505E+02 -.498E+02 -.647E+03 -.572E+02 0.238E+02 0.208E+02 0.663E+01 0.739E-05 0.368E-03 0.254E-03 0.259E+02 0.623E+03 -.506E+02 -.494E+02 -.643E+03 0.568E+02 0.236E+02 0.206E+02 -.620E+01 0.457E-04 0.922E-03 0.519E-04 0.404E+02 -.846E+02 0.336E+02 -.455E+02 0.854E+02 -.382E+02 0.510E+01 -.835E+00 0.463E+01 -.349E-04 -.103E-03 -.358E-04 -.412E+02 0.109E+03 -.312E+02 0.465E+02 -.110E+03 0.359E+02 -.527E+01 0.777E+00 -.469E+01 0.303E-04 0.148E-03 -.219E-04 -.416E+02 0.110E+03 0.314E+02 0.469E+02 -.111E+03 -.362E+02 -.529E+01 0.838E+00 0.472E+01 0.511E-04 0.396E-04 -.133E-04 0.435E+02 -.852E+02 -.282E+02 -.488E+02 0.862E+02 0.327E+02 0.526E+01 -.102E+01 -.445E+01 0.141E-03 -.105E-03 -.113E-03 0.545E+02 -.107E+03 -.228E+01 -.613E+02 0.112E+03 -.189E-01 0.660E+01 -.469E+01 0.222E+01 -.132E-03 0.159E-04 -.722E-04 -.416E+02 0.110E+03 -.313E+02 0.469E+02 -.111E+03 0.360E+02 -.529E+01 0.837E+00 -.472E+01 0.414E-04 0.514E-04 0.755E-04 -.411E+02 0.109E+03 0.307E+02 0.464E+02 -.110E+03 -.354E+02 -.527E+01 0.836E+00 0.467E+01 0.243E-04 0.152E-03 -.415E-04 -.408E+02 -.121E+03 0.318E+02 0.466E+02 0.128E+03 -.330E+02 -.552E+01 -.633E+01 0.111E+01 0.150E-03 0.489E-04 0.119E-04 0.362E+02 -.805E+02 0.318E+02 -.413E+02 0.812E+02 -.363E+02 0.503E+01 -.744E+00 0.447E+01 -.117E-03 -.794E-04 -.983E-04 -.413E+02 0.109E+03 -.311E+02 0.466E+02 -.110E+03 0.358E+02 -.528E+01 0.810E+00 -.469E+01 0.130E-04 0.145E-03 -.367E-04 -.416E+02 0.110E+03 0.314E+02 0.469E+02 -.110E+03 -.362E+02 -.529E+01 0.826E+00 0.473E+01 0.109E-03 0.327E-04 -.648E-04 0.356E+02 -.833E+02 -.334E+02 -.408E+02 0.841E+02 0.380E+02 0.507E+01 -.766E+00 -.459E+01 -.459E-05 -.955E-04 -.269E-04 -.416E+02 0.110E+03 -.314E+02 0.469E+02 -.110E+03 0.361E+02 -.529E+01 0.817E+00 -.473E+01 0.111E-04 0.464E-04 0.478E-04 -.412E+02 0.109E+03 0.307E+02 0.464E+02 -.110E+03 -.354E+02 -.526E+01 0.810E+00 0.468E+01 -.155E-04 0.159E-03 -.114E-04 0.126E+02 -.366E+02 0.421E+01 -.123E+02 0.280E+02 -.588E+01 -.278E+00 0.835E+01 0.161E+01 0.288E-04 -.706E-04 -.141E-04 0.993E+02 -.480E+03 -.641E+02 -.113E+03 0.485E+03 0.767E+02 0.140E+02 -.491E+01 -.125E+02 0.366E-04 -.615E-03 -.663E-04 -.235E+03 -.755E+03 -.119E+03 0.279E+03 0.771E+03 0.113E+03 -.440E+02 -.153E+02 0.666E+01 -.148E-03 -.127E-02 -.197E-03 0.212E+02 -.795E+03 0.355E+03 -.164E+02 0.815E+03 -.400E+03 -.481E+01 -.197E+02 0.453E+02 0.119E-03 -.127E-02 0.655E-03 0.704E+02 -.794E+03 -.340E+03 -.869E+02 0.816E+03 0.381E+03 0.166E+02 -.222E+02 -.408E+02 -.192E-03 -.118E-02 -.327E-03 0.186E+03 -.765E+03 0.934E+01 -.226E+03 0.779E+03 0.531E+01 0.408E+02 -.137E+02 -.146E+02 0.274E-03 -.119E-02 0.141E-03 0.497E+02 -.796E+03 -.696E+02 -.514E+02 0.848E+03 0.798E+02 0.170E+01 -.527E+02 -.102E+02 0.205E-03 -.452E-03 -.175E-03 -.226E+03 -.890E+03 0.278E+03 0.256E+03 0.911E+03 -.304E+03 -.298E+02 -.208E+02 0.254E+02 -.555E-03 -.131E-02 0.491E-03 ----------------------------------------------------------------------------------------------- -.662E+02 0.442E+02 0.157E+02 0.853E-13 0.284E-11 0.568E-13 0.662E+02 -.442E+02 -.157E+02 0.337E-03 -.467E-02 0.351E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50479 7.79194 0.68893 -0.005184 0.011184 0.018137 6.50784 9.75466 4.81450 0.010727 -0.011404 0.010946 0.75715 7.78558 2.08860 -0.003643 0.011192 -0.014492 0.75332 9.71718 3.44778 -0.009532 -0.015499 -0.019818 6.54979 13.66963 4.73063 -0.026858 0.072358 0.040312 0.77436 13.58930 3.33119 -0.005267 0.014834 -0.048169 6.51491 11.63717 0.67856 -0.003141 -0.078634 0.041310 6.47697 5.81664 4.78992 0.001354 -0.008184 0.016611 0.74889 11.61094 2.06530 0.041256 -0.032857 -0.013016 0.72857 5.79927 3.40564 -0.003572 -0.002487 -0.018437 2.54091 16.60927 5.59333 0.037592 0.359109 -0.243691 6.50873 7.79797 6.12556 -0.003819 -0.002356 0.001449 6.51118 9.72783 10.16553 -0.014919 -0.044529 -0.005623 0.76199 7.82023 7.51443 -0.012072 -0.039591 -0.032008 0.76208 9.79387 8.80848 0.009336 -0.044901 0.035731 6.53393 13.63956 10.26428 0.031254 -0.014050 0.083826 0.81537 13.70232 8.96173 0.028400 0.020210 -0.112944 6.51503 11.73710 6.11531 0.006468 0.013427 0.028857 6.47692 5.79932 10.21294 0.003524 0.014692 0.017407 0.75728 11.78195 7.51458 -0.001898 0.030187 0.008770 0.73145 5.82503 8.83214 -0.000300 -0.018215 0.000455 2.67331 7.78610 0.68913 0.010240 0.016795 0.022064 2.67468 9.75149 4.80085 0.005229 0.026834 -0.016675 4.58912 7.79386 2.09182 0.009100 -0.004984 -0.028189 4.59836 9.72667 3.45138 0.017509 -0.046939 -0.019482 2.70094 13.59288 4.66400 -0.019535 0.170123 0.088401 4.65006 13.61016 3.34749 -0.044428 0.057134 -0.017066 2.69317 11.59582 0.74238 -0.014040 0.012323 -0.043042 2.64411 5.81668 4.78820 0.004600 -0.027176 0.003465 4.62504 11.62084 2.07375 -0.035471 0.003449 0.063305 4.56044 5.80360 3.40645 0.008578 0.008158 -0.019945 2.67237 7.79816 6.11786 0.006908 -0.006428 0.016785 2.67501 9.72236 10.17184 0.019235 -0.004099 0.023378 4.58777 7.80913 7.50736 0.014049 -0.008668 -0.007278 4.59247 9.77738 8.81315 -0.008415 -0.040696 0.015458 2.71662 13.58172 10.32697 -0.091107 0.021477 0.022902 4.60099 13.64909 8.93555 -0.062507 0.231955 -0.105200 2.66945 11.71537 6.12626 0.000571 0.116299 -0.003105 2.64536 5.79676 10.21494 0.009260 -0.001560 0.021238 4.59518 11.75301 7.49725 0.010371 -0.025571 -0.054809 4.55994 5.81777 8.83183 0.011531 -0.008604 -0.009547 4.64418 16.67961 7.98127 0.062049 0.245172 -0.021145 2.64345 15.01958 5.56640 0.094495 -0.479485 -0.054677 0.84395 14.94043 2.31233 0.038236 -0.040378 0.033531 2.56335 4.51445 5.86183 -0.011692 -0.005184 0.000373 0.64576 4.48730 2.34290 -0.008451 0.006857 0.006850 2.79156 14.92287 0.51584 0.054958 -0.025048 -0.042277 1.01007 15.17347 8.19441 0.183887 -0.162961 0.083889 2.56261 4.48765 0.44329 -0.009752 -0.000398 -0.007855 0.64882 4.53267 7.74613 -0.011421 0.010103 0.004068 6.52208 15.02519 5.72214 -0.286857 -0.409847 -0.016950 4.69482 14.95335 2.32221 0.062839 -0.061000 0.033479 6.39448 4.51460 5.86429 -0.008486 0.002241 -0.004128 4.47913 4.49201 2.34294 -0.007493 0.014075 0.008514 6.58928 14.96360 0.47510 0.030212 0.006559 -0.028492 4.52886 15.08478 8.04181 -0.120866 -0.329812 0.243491 6.39393 4.48958 0.44118 -0.003884 0.019033 -0.012298 4.47940 4.52399 7.74763 -0.010583 0.008168 0.004898 0.09017 15.02858 1.64832 -0.039876 0.015389 0.012099 7.15290 4.43613 6.51892 0.009874 0.006908 0.002289 1.40237 4.40098 1.68856 0.008261 0.012868 0.003143 2.01747 15.03721 1.15073 -0.012233 -0.026548 0.016722 0.22898 15.69250 7.94625 -0.216422 0.123830 -0.075654 7.15040 4.40327 1.09583 0.007082 0.012592 -0.002959 1.40820 4.44560 7.09346 0.010020 0.012296 0.002200 7.16592 15.73068 5.57237 0.247295 0.332732 -0.078491 3.93111 15.02916 1.66186 -0.018538 -0.001960 0.031570 3.32221 4.43150 6.51492 0.010456 0.010528 0.005640 5.23558 4.40740 1.68825 0.005686 0.009060 0.001753 5.83323 15.04219 1.13957 -0.034992 0.002544 0.025639 3.31918 4.40416 1.09813 0.006574 0.009645 -0.001977 5.23869 4.44062 7.09425 0.010362 0.008931 0.002131 3.15623 19.18601 7.26607 0.053729 -0.187850 -0.062677 3.75198 17.36912 6.62385 -0.238904 -0.070760 0.197871 6.16481 17.12093 7.77986 0.081236 -0.043453 0.224301 2.69536 17.23306 4.14115 0.038106 0.052167 0.031568 4.10591 17.37694 9.30756 0.025060 -0.157768 -0.043363 1.06444 17.00536 6.08872 0.125131 0.106622 0.006965 3.12399 20.11395 7.44582 -0.057751 0.127422 0.040801 4.74939 17.98043 5.77073 0.001272 0.122398 -0.319115 ----------------------------------------------------------------------------------- total drift: 0.044937 -0.018663 -0.020044 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7529205602 eV energy without entropy= -445.7561283223 energy(sigma->0) = -445.75398981 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.925 0.057 1.705 2 0.722 0.931 0.062 1.715 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.719 5 0.705 0.924 0.154 1.782 6 0.708 0.933 0.149 1.790 7 0.724 0.946 0.060 1.730 8 0.706 0.915 0.147 1.769 9 0.723 0.947 0.061 1.731 10 0.706 0.917 0.148 1.771 11 0.629 0.959 0.491 2.079 12 0.724 0.930 0.058 1.711 13 0.722 0.935 0.063 1.720 14 0.724 0.928 0.057 1.709 15 0.722 0.929 0.062 1.713 16 0.708 0.932 0.151 1.791 17 0.706 0.925 0.157 1.788 18 0.723 0.928 0.057 1.708 19 0.706 0.916 0.147 1.770 20 0.724 0.923 0.056 1.703 21 0.706 0.915 0.147 1.769 22 0.723 0.926 0.057 1.707 23 0.722 0.930 0.062 1.713 24 0.723 0.925 0.057 1.706 25 0.722 0.935 0.063 1.720 26 0.708 0.910 0.149 1.766 27 0.708 0.928 0.149 1.786 28 0.723 0.949 0.061 1.733 29 0.706 0.916 0.148 1.770 30 0.723 0.946 0.061 1.730 31 0.706 0.917 0.147 1.770 32 0.724 0.930 0.058 1.711 33 0.722 0.934 0.062 1.718 34 0.724 0.927 0.057 1.709 35 0.722 0.928 0.061 1.712 36 0.708 0.934 0.150 1.792 37 0.706 0.909 0.148 1.763 38 0.722 0.928 0.058 1.708 39 0.706 0.918 0.148 1.772 40 0.722 0.927 0.057 1.706 41 0.706 0.915 0.147 1.769 42 0.628 0.957 0.490 2.075 43 1.236 2.976 0.005 4.218 44 1.247 2.932 0.009 4.188 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 4.191 48 1.247 2.939 0.010 4.196 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.940 0.010 4.196 52 1.247 2.931 0.009 4.188 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.932 0.009 4.188 56 1.236 2.970 0.005 4.211 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.187 59 0.138 0.006 0.000 0.144 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.152 0.006 0.000 0.158 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.153 0.006 0.000 0.159 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.143 0.007 0.001 0.151 74 0.986 2.066 0.020 3.072 75 1.473 3.753 0.006 5.232 76 1.475 3.749 0.006 5.230 77 1.476 3.746 0.006 5.227 78 1.473 3.752 0.005 5.231 79 1.472 3.747 0.008 5.227 80 1.493 3.638 0.010 5.141 -------------------------------------------------- tot 61.80 110.55 5.00 177.35 total amount of memory used by VASP MPI-rank0 810198. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9183. 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): 710.399 User time (sec): 708.783 System time (sec): 1.616 Elapsed time (sec): 710.501 Maximum memory used (kb): 1569724. Average memory used (kb): N/A Minor page faults: 156633 Major page faults: 0 Voluntary context switches: 7358