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 2024.09.20 00:31:36 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 2.34 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 2.35 2 2.35 23 2.35 3 2.36 5 0.855 0.540 0.436- 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 9 2.35 30 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 0.190- 4 2.35 7 2.35 28 2.35 6 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.331 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 14 2.36 34 2.36 8 2.39 13 0.850 0.384 0.938- 7 2.34 15 2.34 35 2.34 1 2.37 14 0.099 0.309 0.693- 15 2.36 12 2.36 32 2.36 21 2.39 15 0.099 0.387 0.813- 13 2.34 33 2.35 14 2.36 20 2.38 16 0.853 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.36 17 0.106 0.541 0.826- 48 1.67 36 2.34 16 2.35 20 2.40 18 0.850 0.463 0.564- 40 2.36 20 2.36 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- 18 2.36 38 2.36 15 2.38 17 2.40 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 2.38 24 0.599 0.308 0.193- 25 2.36 1 2.37 22 2.37 31 2.39 25 0.600 0.384 0.319- 30 2.34 2 2.34 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 0.606 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.36 28 0.351 0.458 0.068- 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 0.603 0.459 0.192- 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 2.36 14 2.36 29 2.39 33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.36 32 2.36 41 2.39 35 0.599 0.386 0.813- 13 2.34 33 2.35 34 2.36 40 2.38 36 0.354 0.536 0.953- 47 1.69 17 2.34 37 2.35 28 2.35 37 0.600 0.539 0.824- 56 1.69 36 2.35 16 2.35 40 2.39 38 0.348 0.463 0.565- 40 2.36 20 2.36 26 2.38 23 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 0.691- 18 2.36 38 2.36 35 2.38 37 2.39 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 1.59 56 1.60 74 1.77 43 0.346 0.593 0.514- 11 1.59 26 1.69 44 0.110 0.590 0.213- 59 1.01 6 1.69 45 0.334 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 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.590 0.596 0.743- 42 1.60 37 1.69 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 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 0.154- 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 0.413 0.758 0.670- 79 0.94 74 0.488 0.686 0.612- 80 1.46 11 1.76 42 1.77 75 0.805 0.676 0.719- 42 1.59 76 0.352 0.681 0.382- 11 1.59 77 0.536 0.686 0.859- 42 1.59 78 0.139 0.672 0.562- 11 1.61 79 0.408 0.794 0.687- 73 0.94 80 0.618 0.710 0.531- 74 1.46 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) 0.848792800 0.307683820 0.063723260 0.849278840 0.385119500 0.444155690 0.098776060 0.307421090 0.192576520 0.098214600 0.383641620 0.318155000 0.854517360 0.539774640 0.436400960 0.101283900 0.536591810 0.307377840 0.850121290 0.459305750 0.062967980 0.845232960 0.229654380 0.442025660 0.098027210 0.458384290 0.190405000 0.095051090 0.228981270 0.314192300 0.331471890 0.655736290 0.515732650 0.849332640 0.307889540 0.565327170 0.849567540 0.384003930 0.937877500 0.099314340 0.308673190 0.693145020 0.099486960 0.386592590 0.813168060 0.852636570 0.538433540 0.947588810 0.106486970 0.541045490 0.826275660 0.850184730 0.463499330 0.564458410 0.845242860 0.229014590 0.942437250 0.098771280 0.465314570 0.693367150 0.095455090 0.229968800 0.815013060 0.348940120 0.307457980 0.063762630 0.349100690 0.385035680 0.442706920 0.598908230 0.307726020 0.192824670 0.600226580 0.383930010 0.318507140 0.352445850 0.536846510 0.430366650 0.606311190 0.537521680 0.309032020 0.351395830 0.457912340 0.068384740 0.345064360 0.229610880 0.441812830 0.603210010 0.458884940 0.191650230 0.595179720 0.229183230 0.314236630 0.348765840 0.307857240 0.564726810 0.349226970 0.383886030 0.938593560 0.598779560 0.308315030 0.692606040 0.599290760 0.385967970 0.813456940 0.353611500 0.536303930 0.952873580 0.600009570 0.539138230 0.824434140 0.348444970 0.462926590 0.565323770 0.345273570 0.228881970 0.942641710 0.599789970 0.464022940 0.691424310 0.595117900 0.229691450 0.814958240 0.606476090 0.658586220 0.736450360 0.345773930 0.593063820 0.513882980 0.110258940 0.589889630 0.213250420 0.334437750 0.178222850 0.540943570 0.084223120 0.177184510 0.216178070 0.364471000 0.589230590 0.047600250 0.131896520 0.599216280 0.756352100 0.334352870 0.177183990 0.040908730 0.084602580 0.178987900 0.714733380 0.851054520 0.593193970 0.527936950 0.612939150 0.590359210 0.214142740 0.834402260 0.178250740 0.541149880 0.584473050 0.177385830 0.216187900 0.859926520 0.590869180 0.043919590 0.590372990 0.595843610 0.742841510 0.834371690 0.177300110 0.040692560 0.584480450 0.178636030 0.714874090 0.011666920 0.593436550 0.152182550 0.933458730 0.175172480 0.601519450 0.183032060 0.173795690 0.155839630 0.263401440 0.593654650 0.106098980 0.030322600 0.619648530 0.732905840 0.933111100 0.173885770 0.101086630 0.183800570 0.175558270 0.654567190 0.935349240 0.621208650 0.514382660 0.513066370 0.593418150 0.153539630 0.433568980 0.174991410 0.601164060 0.683225840 0.174041780 0.155806220 0.761230020 0.593921510 0.105129460 0.433154510 0.173916850 0.101298280 0.683661940 0.175355290 0.654640690 0.412857240 0.757502220 0.669922070 0.488360020 0.685885430 0.611555300 0.804830710 0.675924000 0.719089070 0.351787600 0.680562720 0.381763580 0.536268700 0.685668610 0.859051790 0.139236880 0.671612410 0.562130270 0.407705610 0.793905310 0.686714330 0.618091850 0.710132890 0.531124000 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) 0.84879280 0.30768382 0.06372326 0.84927884 0.38511950 0.44415569 0.09877606 0.30742109 0.19257652 0.09821460 0.38364162 0.31815500 0.85451736 0.53977464 0.43640096 0.10128390 0.53659181 0.30737784 0.85012129 0.45930575 0.06296798 0.84523296 0.22965438 0.44202566 0.09802721 0.45838429 0.19040500 0.09505109 0.22898127 0.31419230 0.33147189 0.65573629 0.51573265 0.84933264 0.30788954 0.56532717 0.84956754 0.38400393 0.93787750 0.09931434 0.30867319 0.69314502 0.09948696 0.38659259 0.81316806 0.85263657 0.53843354 0.94758881 0.10648697 0.54104549 0.82627566 0.85018473 0.46349933 0.56445841 0.84524286 0.22901459 0.94243725 0.09877128 0.46531457 0.69336715 0.09545509 0.22996880 0.81501306 0.34894012 0.30745798 0.06376263 0.34910069 0.38503568 0.44270692 0.59890823 0.30772602 0.19282467 0.60022658 0.38393001 0.31850714 0.35244585 0.53684651 0.43036665 0.60631119 0.53752168 0.30903202 0.35139583 0.45791234 0.06838474 0.34506436 0.22961088 0.44181283 0.60321001 0.45888494 0.19165023 0.59517972 0.22918323 0.31423663 0.34876584 0.30785724 0.56472681 0.34922697 0.38388603 0.93859356 0.59877956 0.30831503 0.69260604 0.59929076 0.38596797 0.81345694 0.35361150 0.53630393 0.95287358 0.60000957 0.53913823 0.82443414 0.34844497 0.46292659 0.56532377 0.34527357 0.22888197 0.94264171 0.59978997 0.46402294 0.69142431 0.59511790 0.22969145 0.81495824 0.60647609 0.65858622 0.73645036 0.34577393 0.59306382 0.51388298 0.11025894 0.58988963 0.21325042 0.33443775 0.17822285 0.54094357 0.08422312 0.17718451 0.21617807 0.36447100 0.58923059 0.04760025 0.13189652 0.59921628 0.75635210 0.33435287 0.17718399 0.04090873 0.08460258 0.17898790 0.71473338 0.85105452 0.59319397 0.52793695 0.61293915 0.59035921 0.21414274 0.83440226 0.17825074 0.54114988 0.58447305 0.17738583 0.21618790 0.85992652 0.59086918 0.04391959 0.59037299 0.59584361 0.74284151 0.83437169 0.17730011 0.04069256 0.58448045 0.17863603 0.71487409 0.01166692 0.59343655 0.15218255 0.93345873 0.17517248 0.60151945 0.18303206 0.17379569 0.15583963 0.26340144 0.59365465 0.10609898 0.03032260 0.61964853 0.73290584 0.93311110 0.17388577 0.10108663 0.18380057 0.17555827 0.65456719 0.93534924 0.62120865 0.51438266 0.51306637 0.59341815 0.15353963 0.43356898 0.17499141 0.60116406 0.68322584 0.17404178 0.15580622 0.76123002 0.59392151 0.10512946 0.43315451 0.17391685 0.10129828 0.68366194 0.17535529 0.65464069 0.41285724 0.75750222 0.66992207 0.48836002 0.68588543 0.61155530 0.80483071 0.67592400 0.71908907 0.35178760 0.68056272 0.38176358 0.53626870 0.68566861 0.85905179 0.13923688 0.67161241 0.56213027 0.40770561 0.79390531 0.68671433 0.61809185 0.71013289 0.53112400 position of ions in cartesian coordinates (Angst): 6.50438411 7.79246196 0.69058554 6.50810868 9.75361348 4.81343069 0.75693083 7.78580801 2.08700182 0.75262830 9.71618440 3.44792846 6.54825198 13.67044049 4.72939067 0.77614865 13.58983150 3.33113357 6.51456446 11.63246929 0.68240037 6.47710470 5.81627276 4.79034700 0.75119231 11.60913221 2.06346849 0.72838601 5.79922544 3.40498365 2.54010224 16.60730843 5.58912882 6.50852095 7.79767207 6.12659753 6.51032102 9.72536033 10.16402232 0.76105572 7.81751894 7.51179280 0.76237852 9.79092125 8.81251369 6.53383930 13.63647552 10.26926631 0.81602030 13.70262629 8.95456416 6.51505060 11.73867673 6.11718255 6.47718056 5.80006931 10.21343751 0.75689420 11.78464986 7.51420008 0.73148190 5.82423582 8.83250843 2.67396303 7.78674229 0.69101220 2.67519350 9.75149064 4.79773000 4.58949366 7.79353073 2.08969108 4.59959631 9.72348822 3.45174469 2.70082779 13.59628208 4.66399528 4.64622328 13.61338157 3.34906035 2.69278138 11.59717951 0.74110321 2.64426270 5.81517107 4.78804051 4.62245863 11.62181177 2.07696337 4.56092171 5.80434032 3.40546406 2.67262751 7.79685403 6.12009127 2.67616119 9.72237437 10.17178244 4.58850765 7.80844811 7.50595173 4.59242502 9.77510200 8.81564436 2.70976029 13.58254059 10.32653873 4.59793334 13.65432264 8.93460713 2.67016865 11.72417140 6.12656068 2.64586589 5.79671055 10.21565330 4.59625052 11.75193778 7.49314502 4.56044798 5.81721160 8.83191434 4.64748693 16.67948632 7.98110403 2.64970020 15.02005292 5.56908346 0.84492528 14.93966275 2.31105025 2.56282992 4.51370754 5.86234611 0.64541019 4.48741034 2.34277795 2.79297772 14.92297177 0.51585629 1.01073622 15.17587135 8.19678436 2.56217948 4.48739717 0.44333854 0.64831803 4.53308335 7.74575147 6.52171589 15.02334912 5.72138999 4.69701400 14.95155542 2.32072055 6.39410796 4.51441389 5.86458195 4.47887543 4.49250901 2.34288448 6.58970292 14.96447103 0.47596802 4.52408726 15.09045444 8.05036658 6.39387370 4.49033805 0.44099585 4.47893214 4.52417182 7.74727638 0.08940477 15.02949275 1.64924186 7.15318759 4.43645326 6.51882267 1.40259298 4.40158440 1.68887459 2.01847157 15.03501640 1.14982223 0.23236512 15.69334260 7.94269114 7.15052367 4.40386579 1.09550209 1.40848215 4.44622386 7.09371483 7.16767476 15.73285451 5.57449863 3.93167890 15.02902675 1.66394889 3.32248245 4.43186745 6.51497122 5.23562793 4.40781693 1.68851252 5.83338177 15.04177495 1.13931529 3.31930633 4.40465293 1.09779580 5.23896981 4.44108315 7.09451136 3.16376632 19.18465272 7.26011965 3.74235167 17.37087158 6.62758379 6.16749821 17.11858641 7.79295521 2.69578356 17.23606756 4.13727117 4.10948067 17.36538035 9.30976760 1.06698614 17.00939022 6.09195189 3.12428886 20.10660466 7.44210174 4.73649966 17.98496760 5.75592888 -------------------------------------------------------------------------------------------------------- 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 810192. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9177. 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 2336 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2093109E+04 (-0.1161526E+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 = 23169.66482333 -Hartree energ DENC = -37343.05012896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38458956 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01304728 eigenvalues EBANDS = -543.96487296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2093.10871658 eV energy without entropy = 2093.12176386 energy(sigma->0) = 2093.11306567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.2232922E+04 (-0.2142302E+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 = 23169.66482333 -Hartree energ DENC = -37343.05012896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38458956 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00418736 eigenvalues EBANDS = -2776.90423314 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.81340896 eV energy without entropy = -139.81759632 energy(sigma->0) = -139.81480475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3227555E+03 (-0.3195104E+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 = 23169.66482333 -Hartree energ DENC = -37343.05012896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38458956 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00327129 eigenvalues EBANDS = -3099.65884896 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.56894084 eV energy without entropy = -462.57221214 energy(sigma->0) = -462.57003127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1250561E+02 (-0.1244274E+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 = 23169.66482333 -Hartree energ DENC = -37343.05012896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38458956 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00359222 eigenvalues EBANDS = -3112.16477958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.07455054 eV energy without entropy = -475.07814276 energy(sigma->0) = -475.07574795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4713302E+00 (-0.4708193E+00) number of electron 325.9999932 magnetization augmentation part 11.8423871 magnetization Broyden mixing: rms(total) = 0.42261E+01 rms(broyden)= 0.42221E+01 rms(prec ) = 0.43804E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37343.05012896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38458956 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00360676 eigenvalues EBANDS = -3112.63612429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.54588071 eV energy without entropy = -475.54948747 energy(sigma->0) = -475.54708297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2940780E+02 (-0.1263434E+02) number of electron 325.9999936 magnetization augmentation part 9.5079605 magnetization Broyden mixing: rms(total) = 0.24934E+01 rms(broyden)= 0.24925E+01 rms(prec ) = 0.25198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0701 1.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37738.17244749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.33675671 PAW double counting = 19931.14779828 -19261.73566421 entropy T*S EENTRO = 0.00415775 eigenvalues EBANDS = -2707.26537540 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13807681 eV energy without entropy = -446.14223457 energy(sigma->0) = -446.13946273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1498393E+00 (-0.1575441E+01) number of electron 325.9999938 magnetization augmentation part 8.9491566 magnetization Broyden mixing: rms(total) = 0.10519E+01 rms(broyden)= 0.10517E+01 rms(prec ) = 0.10767E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1965 1.1965 1.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37807.50962403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.23087427 PAW double counting = 28345.58847799 -27676.27015618 entropy T*S EENTRO = 0.00344978 eigenvalues EBANDS = -2643.87763547 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.28791611 eV energy without entropy = -446.29136589 energy(sigma->0) = -446.28906603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4983591E+00 (-0.1811326E+00) number of electron 325.9999937 magnetization augmentation part 9.1674826 magnetization Broyden mixing: rms(total) = 0.45051E+00 rms(broyden)= 0.45047E+00 rms(prec ) = 0.46378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 1.0399 1.0399 2.3439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37823.39924114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.19381347 PAW double counting = 31718.58007854 -31049.03969679 entropy T*S EENTRO = 0.00327225 eigenvalues EBANDS = -2629.67448084 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78955696 eV energy without entropy = -445.79282921 energy(sigma->0) = -445.79064771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.4559085E-01 (-0.5171922E-01) number of electron 325.9999937 magnetization augmentation part 9.2240780 magnetization Broyden mixing: rms(total) = 0.84728E-01 rms(broyden)= 0.84699E-01 rms(prec ) = 0.89834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 2.4989 1.0951 1.0951 1.0675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37871.39193056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35901797 PAW double counting = 34787.94394580 -34118.61744211 entropy T*S EENTRO = 0.00330101 eigenvalues EBANDS = -2585.58755576 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74396611 eV energy without entropy = -445.74726712 energy(sigma->0) = -445.74506645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.8923764E-02 (-0.1259191E-01) number of electron 325.9999937 magnetization augmentation part 9.1813863 magnetization Broyden mixing: rms(total) = 0.49966E-01 rms(broyden)= 0.49923E-01 rms(prec ) = 0.53438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 2.3844 1.7770 1.0029 1.0822 1.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37882.54121626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10565519 PAW double counting = 35162.87240570 -34493.49386353 entropy T*S EENTRO = 0.00329154 eigenvalues EBANDS = -2575.24586005 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75288988 eV energy without entropy = -445.75618141 energy(sigma->0) = -445.75398705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4021956E-02 (-0.1999992E-02) number of electron 325.9999937 magnetization augmentation part 9.1959903 magnetization Broyden mixing: rms(total) = 0.18044E-01 rms(broyden)= 0.18030E-01 rms(prec ) = 0.21491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4622 2.5473 1.9837 1.1514 0.9846 1.0529 1.0529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37881.67493929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96888926 PAW double counting = 35002.27533597 -34332.77376543 entropy T*S EENTRO = 0.00327401 eigenvalues EBANDS = -2576.10240389 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75691183 eV energy without entropy = -445.76018584 energy(sigma->0) = -445.75800317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.2326138E-02 (-0.5887542E-03) number of electron 325.9999937 magnetization augmentation part 9.1984946 magnetization Broyden mixing: rms(total) = 0.10950E-01 rms(broyden)= 0.10946E-01 rms(prec ) = 0.13887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5050 2.7862 2.4503 0.9544 1.1162 1.1162 1.0557 1.0557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37884.83606597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15158570 PAW double counting = 35009.34321008 -34339.84113577 entropy T*S EENTRO = 0.00327252 eigenvalues EBANDS = -2573.12680207 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75923797 eV energy without entropy = -445.76251049 energy(sigma->0) = -445.76032881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2230063E-02 (-0.3041882E-03) number of electron 325.9999937 magnetization augmentation part 9.1923077 magnetization Broyden mixing: rms(total) = 0.65828E-02 rms(broyden)= 0.65766E-02 rms(prec ) = 0.87300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 2.6812 2.2709 1.1219 1.0308 1.1196 1.1196 1.0104 1.0104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37886.97937628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24928350 PAW double counting = 34991.53465776 -34322.02525452 entropy T*S EENTRO = 0.00326758 eigenvalues EBANDS = -2571.09074360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76146803 eV energy without entropy = -445.76473561 energy(sigma->0) = -445.76255723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7863879E-03 (-0.4536439E-04) number of electron 325.9999937 magnetization augmentation part 9.1948367 magnetization Broyden mixing: rms(total) = 0.44511E-02 rms(broyden)= 0.44494E-02 rms(prec ) = 0.67920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 2.8136 2.2859 1.5390 1.1192 1.1192 1.0217 1.0217 0.9708 0.8398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37886.86404851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24038859 PAW double counting = 34986.08374399 -34316.57721954 entropy T*S EENTRO = 0.00326785 eigenvalues EBANDS = -2571.19508433 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76225442 eV energy without entropy = -445.76552227 energy(sigma->0) = -445.76334370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2036584E-02 (-0.4370492E-04) number of electron 325.9999937 magnetization augmentation part 9.1944229 magnetization Broyden mixing: rms(total) = 0.29037E-02 rms(broyden)= 0.29017E-02 rms(prec ) = 0.45414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 3.3596 2.3577 2.3267 1.0186 1.0186 1.0787 1.0787 1.1104 0.8835 0.7802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37887.62370832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27244638 PAW double counting = 34974.38502599 -34304.88734106 entropy T*S EENTRO = 0.00326719 eigenvalues EBANDS = -2570.46067872 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76429100 eV energy without entropy = -445.76755819 energy(sigma->0) = -445.76538007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2072802E-02 (-0.3318296E-04) number of electron 325.9999937 magnetization augmentation part 9.1953204 magnetization Broyden mixing: rms(total) = 0.26344E-02 rms(broyden)= 0.26333E-02 rms(prec ) = 0.33229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 3.8978 2.5900 2.3405 1.0157 1.0157 1.0580 1.0580 1.0150 1.0150 1.0182 0.9427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37887.94399547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27967665 PAW double counting = 34965.40605332 -34295.91044474 entropy T*S EENTRO = 0.00326611 eigenvalues EBANDS = -2570.14761721 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76636381 eV energy without entropy = -445.76962992 energy(sigma->0) = -445.76745251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1097969E-02 (-0.2548575E-04) number of electron 325.9999937 magnetization augmentation part 9.1968476 magnetization Broyden mixing: rms(total) = 0.19067E-02 rms(broyden)= 0.19052E-02 rms(prec ) = 0.22597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5537 4.2498 2.5918 2.3622 1.2436 1.2436 1.0474 1.0474 1.0963 0.9760 0.9760 0.9053 0.9053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37887.82931319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27351714 PAW double counting = 34969.19872772 -34299.70024546 entropy T*S EENTRO = 0.00326598 eigenvalues EBANDS = -2570.26011149 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76746178 eV energy without entropy = -445.77072775 energy(sigma->0) = -445.76855043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.4627567E-03 (-0.9325597E-05) number of electron 325.9999937 magnetization augmentation part 9.1963770 magnetization Broyden mixing: rms(total) = 0.17217E-02 rms(broyden)= 0.17205E-02 rms(prec ) = 0.19381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6332 5.0621 2.7357 2.1642 2.1642 1.0407 1.0407 1.0145 1.0145 1.0313 1.0313 1.0590 0.9368 0.9368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37887.76692558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27540017 PAW double counting = 34978.04464483 -34308.54604334 entropy T*S EENTRO = 0.00326594 eigenvalues EBANDS = -2570.32496409 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76792453 eV energy without entropy = -445.77119047 energy(sigma->0) = -445.76901318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.2689396E-03 (-0.3951824E-05) number of electron 325.9999937 magnetization augmentation part 9.1961891 magnetization Broyden mixing: rms(total) = 0.90554E-03 rms(broyden)= 0.90510E-03 rms(prec ) = 0.10481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 6.1758 3.0117 2.3621 2.3621 1.0753 1.0753 0.9608 0.9608 1.0121 1.0121 0.9620 0.9620 0.9662 0.9662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37887.63706187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27265174 PAW double counting = 34981.16972742 -34311.67101708 entropy T*S EENTRO = 0.00326623 eigenvalues EBANDS = -2570.45245744 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76819347 eV energy without entropy = -445.77145970 energy(sigma->0) = -445.76928221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1225387E-03 (-0.3649365E-05) number of electron 325.9999937 magnetization augmentation part 9.1960573 magnetization Broyden mixing: rms(total) = 0.68930E-03 rms(broyden)= 0.68851E-03 rms(prec ) = 0.76607E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6802 6.4292 3.0583 2.4207 2.2847 1.0205 1.0205 1.0190 1.0190 1.1342 1.1342 0.9847 0.9847 0.9520 0.9520 0.7896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37887.51067579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27053044 PAW double counting = 34982.84246831 -34313.34362821 entropy T*S EENTRO = 0.00326642 eigenvalues EBANDS = -2570.57697471 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76831601 eV energy without entropy = -445.77158243 energy(sigma->0) = -445.76940482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.4231134E-04 (-0.6649533E-06) number of electron 325.9999937 magnetization augmentation part 9.1959345 magnetization Broyden mixing: rms(total) = 0.45220E-03 rms(broyden)= 0.45201E-03 rms(prec ) = 0.51571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6980 6.9699 3.0829 2.3890 2.3890 1.3351 1.3351 1.0392 1.0392 1.0281 1.0281 0.9438 0.9438 0.9177 0.9177 0.9043 0.9043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37887.45082905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27033941 PAW double counting = 34982.27852050 -34312.77950293 entropy T*S EENTRO = 0.00326641 eigenvalues EBANDS = -2570.63685021 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76835832 eV energy without entropy = -445.77162474 energy(sigma->0) = -445.76944713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.3642718E-04 (-0.4524206E-06) number of electron 325.9999937 magnetization augmentation part 9.1959254 magnetization Broyden mixing: rms(total) = 0.32067E-03 rms(broyden)= 0.32054E-03 rms(prec ) = 0.37229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6969 7.1986 3.0878 2.4036 2.4036 1.6244 1.0016 1.0016 1.0210 1.0210 1.1050 1.1050 1.1319 1.1319 0.9637 0.9637 0.8412 0.8412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37887.38612654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26986962 PAW double counting = 34980.93450540 -34311.43505003 entropy T*S EENTRO = 0.00326638 eigenvalues EBANDS = -2570.70155713 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76839475 eV energy without entropy = -445.77166113 energy(sigma->0) = -445.76948354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.3007879E-04 (-0.1862386E-06) number of electron 325.9999937 magnetization augmentation part 9.1959004 magnetization Broyden mixing: rms(total) = 0.21037E-03 rms(broyden)= 0.21031E-03 rms(prec ) = 0.24791E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7630 7.5600 3.6335 2.6896 2.3253 2.3253 1.0421 1.0421 1.2246 1.2246 0.9508 0.9508 1.0188 1.0188 1.1495 0.9452 0.9452 0.8440 0.8440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37887.32299744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26995126 PAW double counting = 34979.76641683 -34310.26723360 entropy T*S EENTRO = 0.00326636 eigenvalues EBANDS = -2570.76452577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76842483 eV energy without entropy = -445.77169118 energy(sigma->0) = -445.76951361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.2319292E-04 (-0.2729898E-06) number of electron 325.9999937 magnetization augmentation part 9.1959354 magnetization Broyden mixing: rms(total) = 0.14101E-03 rms(broyden)= 0.14082E-03 rms(prec ) = 0.15703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7339 7.6909 3.7921 2.8200 2.3415 2.3415 1.0277 1.0277 1.1855 1.1855 0.9882 0.9882 1.0457 1.0457 0.9711 0.9711 1.0027 0.8409 0.8409 0.8365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37887.24163988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26913915 PAW double counting = 34978.98591332 -34309.48689352 entropy T*S EENTRO = 0.00326632 eigenvalues EBANDS = -2570.84493095 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76844802 eV energy without entropy = -445.77171434 energy(sigma->0) = -445.76953679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.5246879E-05 (-0.1103539E-06) number of electron 325.9999937 magnetization augmentation part 9.1959354 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23169.66482333 -Hartree energ DENC = -37887.22428470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26917119 PAW double counting = 34979.08914150 -34309.59006660 entropy T*S EENTRO = 0.00326631 eigenvalues EBANDS = -2570.86237850 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76845327 eV energy without entropy = -445.77171958 energy(sigma->0) = -445.76954204 -------------------------------------------------------------------------------------------------------- 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 -89.2900 2 -89.3331 3 -89.2828 4 -89.3127 5 -89.6093 6 -89.5722 7 -89.2128 8 -89.6441 9 -89.2013 10 -89.6372 11 -91.3307 12 -89.2547 13 -89.3061 14 -89.2677 15 -89.3490 16 -89.5930 17 -89.5677 18 -89.3267 19 -89.6396 20 -89.3351 21 -89.6459 22 -89.2833 23 -89.3603 24 -89.2849 25 -89.3067 26 -89.7944 27 -89.5547 28 -89.1753 29 -89.6437 30 -89.1943 31 -89.6382 32 -89.2648 33 -89.3084 34 -89.2688 35 -89.3577 36 -89.5261 37 -89.8406 38 -89.3676 39 -89.6340 40 -89.3899 41 -89.6467 42 -91.2561 43 -76.8962 44 -76.4894 45 -76.4561 46 -76.4592 47 -76.4494 48 -76.3491 49 -76.4592 50 -76.4574 51 -76.4282 52 -76.4263 53 -76.4513 54 -76.4609 55 -76.4926 56 -76.9011 57 -76.4636 58 -76.4542 59 -39.7391 60 -39.7708 61 -39.8009 62 -39.7117 63 -40.4411 64 -39.8033 65 -39.7707 66 -40.5528 67 -39.6143 68 -39.7789 69 -39.8042 70 -39.7098 71 -39.8008 72 -39.7678 73 -39.9195 74 -70.9082 75 -81.5344 76 -81.3086 77 -81.2458 78 -81.6988 79 -79.3929 80 -81.7347 E-fermi : -0.0741 XC(G=0): -5.5323 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.1798 2.00000 2 -25.9591 2.00000 3 -25.7994 2.00000 4 -25.3675 2.00000 5 -25.3052 2.00000 6 -23.8270 2.00000 7 -21.2534 2.00000 8 -21.1906 2.00000 9 -21.1473 2.00000 10 -21.0211 2.00000 11 -20.9241 2.00000 12 -20.7407 2.00000 13 -20.6859 2.00000 14 -20.6658 2.00000 15 -20.6620 2.00000 16 -20.6610 2.00000 17 -20.6586 2.00000 18 -20.6537 2.00000 19 -20.6481 2.00000 20 -20.2240 2.00000 21 -20.1625 2.00000 22 -20.1283 2.00000 23 -16.3594 2.00000 24 -11.8832 2.00000 25 -11.2655 2.00000 26 -11.0587 2.00000 27 -10.8151 2.00000 28 -10.7543 2.00000 29 -10.6142 2.00000 30 -10.3417 2.00000 31 -10.3001 2.00000 32 -10.1975 2.00000 33 -10.0705 2.00000 34 -9.8881 2.00000 35 -9.8806 2.00000 36 -9.7428 2.00000 37 -9.7375 2.00000 38 -9.6531 2.00000 39 -9.6213 2.00000 40 -9.5926 2.00000 41 -9.4869 2.00000 42 -9.3429 2.00000 43 -9.1713 2.00000 44 -9.1660 2.00000 45 -9.0997 2.00000 46 -9.0600 2.00000 47 -8.9313 2.00000 48 -8.8942 2.00000 49 -8.7694 2.00000 50 -8.6318 2.00000 51 -8.6206 2.00000 52 -8.5686 2.00000 53 -8.3285 2.00000 54 -8.3180 2.00000 55 -8.1604 2.00000 56 -8.1153 2.00000 57 -8.0558 2.00000 58 -7.9436 2.00000 59 -7.7806 2.00000 60 -7.7132 2.00000 61 -7.6797 2.00000 62 -7.5234 2.00000 63 -7.4121 2.00000 64 -7.3966 2.00000 65 -7.3321 2.00000 66 -7.2641 2.00000 67 -7.1676 2.00000 68 -7.1473 2.00000 69 -7.1021 2.00000 70 -6.7846 2.00000 71 -6.6451 2.00000 72 -6.5920 2.00000 73 -6.5515 2.00000 74 -6.5361 2.00000 75 -6.4591 2.00000 76 -6.4105 2.00000 77 -6.3699 2.00000 78 -6.3391 2.00000 79 -6.3128 2.00000 80 -6.3005 2.00000 81 -6.2289 2.00000 82 -6.2190 2.00000 83 -6.0921 2.00000 84 -6.0283 2.00000 85 -5.9838 2.00000 86 -5.8709 2.00000 87 -5.8440 2.00000 88 -5.7375 2.00000 89 -5.5960 2.00000 90 -5.5750 2.00000 91 -5.4327 2.00000 92 -5.3532 2.00000 93 -5.3140 2.00000 94 -5.1965 2.00000 95 -5.1856 2.00000 96 -5.0970 2.00000 97 -5.0620 2.00000 98 -5.0442 2.00000 99 -4.9451 2.00000 100 -4.7841 2.00000 101 -4.7592 2.00000 102 -4.6841 2.00000 103 -4.5725 2.00000 104 -4.4932 2.00000 105 -4.4851 2.00000 106 -4.4752 2.00000 107 -4.4467 2.00000 108 -4.3399 2.00000 109 -4.2612 2.00000 110 -4.2189 2.00000 111 -4.2110 2.00000 112 -4.1863 2.00000 113 -4.1580 2.00000 114 -4.1346 2.00000 115 -4.1217 2.00000 116 -4.0631 2.00000 117 -4.0392 2.00000 118 -4.0190 2.00000 119 -3.9576 2.00000 120 -3.8835 2.00000 121 -3.8600 2.00000 122 -3.7231 2.00000 123 -3.6389 2.00000 124 -3.6067 2.00000 125 -3.5867 2.00000 126 -3.4647 2.00000 127 -3.4448 2.00000 128 -3.3713 2.00000 129 -3.3019 2.00000 130 -3.2445 2.00000 131 -3.2321 2.00000 132 -3.1938 2.00000 133 -3.1177 2.00000 134 -3.0770 2.00000 135 -3.0312 2.00000 136 -2.9918 2.00000 137 -2.9762 2.00000 138 -2.7232 2.00000 139 -2.6735 2.00000 140 -2.4850 2.00000 141 -2.2466 2.00000 142 -2.2158 2.00000 143 -2.0939 2.00000 144 -2.0038 2.00000 145 -1.8702 2.00000 146 -1.8562 2.00000 147 -1.8458 2.00000 148 -1.8269 2.00000 149 -1.7527 2.00000 150 -1.7453 2.00000 151 -1.7183 2.00000 152 -1.7053 2.00000 153 -1.6699 2.00000 154 -1.6584 2.00000 155 -1.4853 2.00000 156 -1.4183 2.00000 157 -1.3721 2.00000 158 -1.3191 2.00000 159 -1.2209 2.00000 160 -0.9925 2.00000 161 -0.8771 2.00000 162 -0.5508 2.00384 163 -0.2407 1.99592 164 0.7639 -0.00000 165 1.1158 -0.00000 166 1.1325 -0.00000 167 1.1575 -0.00000 168 1.1783 -0.00000 169 1.1838 -0.00000 170 1.3200 -0.00000 171 1.3483 -0.00000 172 1.3795 -0.00000 173 1.4755 -0.00000 174 1.5091 -0.00000 175 1.6000 -0.00000 176 1.6949 -0.00000 177 1.7090 -0.00000 178 1.8572 -0.00000 179 1.9440 -0.00000 180 2.0045 -0.00000 181 2.1568 -0.00000 182 2.1621 -0.00000 183 2.5333 -0.00000 184 2.5475 -0.00000 185 2.6267 -0.00000 186 2.6680 -0.00000 187 2.7387 -0.00000 188 2.7536 -0.00000 189 2.8387 -0.00000 190 2.8992 -0.00000 191 2.9175 -0.00000 192 2.9345 -0.00000 193 2.9441 -0.00000 194 2.9856 -0.00000 195 3.0163 -0.00000 196 3.2989 -0.00000 197 3.3052 -0.00000 198 3.3888 -0.00000 199 3.4530 -0.00000 200 3.5773 -0.00000 201 3.6426 -0.00000 202 3.6832 -0.00000 203 3.7024 -0.00000 204 3.7300 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -26.1731 2.00000 2 -25.9729 2.00000 3 -25.7901 2.00000 4 -25.3665 2.00000 5 -25.3055 2.00000 6 -23.8260 2.00000 7 -21.0880 2.00000 8 -21.0829 2.00000 9 -21.0335 2.00000 10 -21.0326 2.00000 11 -21.0118 2.00000 12 -21.0002 2.00000 13 -20.9997 2.00000 14 -20.9254 2.00000 15 -20.7426 2.00000 16 -20.6464 2.00000 17 -20.3432 2.00000 18 -20.3427 2.00000 19 -20.3086 2.00000 20 -20.3033 2.00000 21 -20.3012 2.00000 22 -20.2587 2.00000 23 -16.3583 2.00000 24 -11.3792 2.00000 25 -11.3466 2.00000 26 -11.0028 2.00000 27 -10.8848 2.00000 28 -10.7162 2.00000 29 -10.4983 2.00000 30 -10.3937 2.00000 31 -10.3754 2.00000 32 -10.3259 2.00000 33 -10.2554 2.00000 34 -10.1623 2.00000 35 -10.0860 2.00000 36 -9.9997 2.00000 37 -9.8681 2.00000 38 -9.8146 2.00000 39 -9.7857 2.00000 40 -9.6965 2.00000 41 -9.5565 2.00000 42 -9.2380 2.00000 43 -9.2074 2.00000 44 -9.1394 2.00000 45 -9.0362 2.00000 46 -8.9765 2.00000 47 -8.9678 2.00000 48 -8.9265 2.00000 49 -8.8637 2.00000 50 -8.8608 2.00000 51 -8.6654 2.00000 52 -8.4749 2.00000 53 -8.2181 2.00000 54 -8.1744 2.00000 55 -8.1413 2.00000 56 -7.9715 2.00000 57 -7.9627 2.00000 58 -7.8983 2.00000 59 -7.8418 2.00000 60 -7.7350 2.00000 61 -7.6401 2.00000 62 -7.6095 2.00000 63 -7.5381 2.00000 64 -7.4240 2.00000 65 -7.1801 2.00000 66 -7.0514 2.00000 67 -7.0062 2.00000 68 -7.0042 2.00000 69 -6.9758 2.00000 70 -6.9603 2.00000 71 -6.5636 2.00000 72 -6.5216 2.00000 73 -6.4649 2.00000 74 -6.3831 2.00000 75 -6.3239 2.00000 76 -6.2850 2.00000 77 -6.2550 2.00000 78 -6.1869 2.00000 79 -6.1508 2.00000 80 -6.0668 2.00000 81 -6.0251 2.00000 82 -5.9270 2.00000 83 -5.8232 2.00000 84 -5.6683 2.00000 85 -5.6008 2.00000 86 -5.5552 2.00000 87 -5.5198 2.00000 88 -5.5021 2.00000 89 -5.4175 2.00000 90 -5.3946 2.00000 91 -5.3806 2.00000 92 -5.2722 2.00000 93 -5.2638 2.00000 94 -5.1222 2.00000 95 -5.0820 2.00000 96 -4.9563 2.00000 97 -4.9335 2.00000 98 -4.9109 2.00000 99 -4.8604 2.00000 100 -4.8523 2.00000 101 -4.8204 2.00000 102 -4.7943 2.00000 103 -4.6863 2.00000 104 -4.6505 2.00000 105 -4.5741 2.00000 106 -4.5326 2.00000 107 -4.4766 2.00000 108 -4.4256 2.00000 109 -4.4047 2.00000 110 -4.3612 2.00000 111 -4.3477 2.00000 112 -4.3026 2.00000 113 -4.2312 2.00000 114 -4.1980 2.00000 115 -4.1633 2.00000 116 -4.0910 2.00000 117 -3.9850 2.00000 118 -3.9708 2.00000 119 -3.9249 2.00000 120 -3.9082 2.00000 121 -3.8403 2.00000 122 -3.8142 2.00000 123 -3.7217 2.00000 124 -3.6517 2.00000 125 -3.5127 2.00000 126 -3.5080 2.00000 127 -3.4828 2.00000 128 -3.4711 2.00000 129 -3.4633 2.00000 130 -3.4428 2.00000 131 -3.3716 2.00000 132 -3.3495 2.00000 133 -3.2508 2.00000 134 -3.2020 2.00000 135 -3.0635 2.00000 136 -3.0124 2.00000 137 -2.9187 2.00000 138 -2.8800 2.00000 139 -2.8085 2.00000 140 -2.7901 2.00000 141 -2.6378 2.00000 142 -2.6268 2.00000 143 -2.6179 2.00000 144 -2.5705 2.00000 145 -2.5051 2.00000 146 -2.4710 2.00000 147 -2.4023 2.00000 148 -2.2981 2.00000 149 -2.2362 2.00000 150 -1.8471 2.00000 151 -1.8320 2.00000 152 -1.7747 2.00000 153 -1.7569 2.00000 154 -1.7207 2.00000 155 -1.7055 2.00000 156 -1.5777 2.00000 157 -1.5403 2.00000 158 -1.4875 2.00000 159 -1.4709 2.00000 160 -1.4356 2.00000 161 -1.3856 2.00000 162 -1.2645 2.00000 163 -1.2440 2.00000 164 0.8412 -0.00000 165 0.8526 -0.00000 166 1.3014 -0.00000 167 1.3250 -0.00000 168 1.5676 -0.00000 169 1.9954 -0.00000 170 2.0239 -0.00000 171 2.0690 -0.00000 172 2.0804 -0.00000 173 2.1002 -0.00000 174 2.1280 -0.00000 175 2.2845 -0.00000 176 2.2937 -0.00000 177 2.4657 -0.00000 178 2.4936 -0.00000 179 2.6111 -0.00000 180 2.6344 -0.00000 181 2.7261 -0.00000 182 2.7441 -0.00000 183 2.8410 -0.00000 184 2.8519 -0.00000 185 2.8567 -0.00000 186 2.8709 -0.00000 187 2.8808 -0.00000 188 2.8970 -0.00000 189 3.0560 -0.00000 190 3.0926 -0.00000 191 3.1316 -0.00000 192 3.1466 -0.00000 193 3.2813 -0.00000 194 3.3301 -0.00000 195 3.8010 -0.00000 196 3.8150 -0.00000 197 3.8502 -0.00000 198 3.8660 -0.00000 199 3.9301 -0.00000 200 3.9537 -0.00000 201 3.9592 -0.00000 202 3.9629 -0.00000 203 4.0797 -0.00000 204 4.1290 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -26.1792 2.00000 2 -25.9587 2.00000 3 -25.7989 2.00000 4 -25.3670 2.00000 5 -25.3049 2.00000 6 -23.8265 2.00000 7 -21.2520 2.00000 8 -21.1736 2.00000 9 -21.1651 2.00000 10 -21.0251 2.00000 11 -20.9215 2.00000 12 -20.7417 2.00000 13 -20.6858 2.00000 14 -20.6657 2.00000 15 -20.6615 2.00000 16 -20.6607 2.00000 17 -20.6590 2.00000 18 -20.6538 2.00000 19 -20.6457 2.00000 20 -20.2023 2.00000 21 -20.1823 2.00000 22 -20.1286 2.00000 23 -16.3593 2.00000 24 -11.6346 2.00000 25 -11.6134 2.00000 26 -11.1016 2.00000 27 -11.0587 2.00000 28 -10.7590 2.00000 29 -10.5018 2.00000 30 -10.2804 2.00000 31 -10.1695 2.00000 32 -9.8670 2.00000 33 -9.8532 2.00000 34 -9.8001 2.00000 35 -9.7484 2.00000 36 -9.7189 2.00000 37 -9.6942 2.00000 38 -9.6344 2.00000 39 -9.6205 2.00000 40 -9.6129 2.00000 41 -9.6056 2.00000 42 -9.4848 2.00000 43 -9.3472 2.00000 44 -9.1952 2.00000 45 -9.1933 2.00000 46 -9.0718 2.00000 47 -9.0502 2.00000 48 -8.9648 2.00000 49 -8.7787 2.00000 50 -8.7675 2.00000 51 -8.7240 2.00000 52 -8.5830 2.00000 53 -8.3118 2.00000 54 -8.3038 2.00000 55 -8.2048 2.00000 56 -8.1598 2.00000 57 -8.0170 2.00000 58 -7.9103 2.00000 59 -7.7458 2.00000 60 -7.7396 2.00000 61 -7.6985 2.00000 62 -7.6860 2.00000 63 -7.6364 2.00000 64 -7.3920 2.00000 65 -7.3053 2.00000 66 -7.2603 2.00000 67 -7.0841 2.00000 68 -7.0434 2.00000 69 -6.7344 2.00000 70 -6.6644 2.00000 71 -6.5600 2.00000 72 -6.5270 2.00000 73 -6.4667 2.00000 74 -6.3953 2.00000 75 -6.3501 2.00000 76 -6.3360 2.00000 77 -6.3207 2.00000 78 -6.3161 2.00000 79 -6.3024 2.00000 80 -6.2717 2.00000 81 -6.2239 2.00000 82 -6.1642 2.00000 83 -6.1401 2.00000 84 -6.0765 2.00000 85 -5.9659 2.00000 86 -5.9202 2.00000 87 -5.8854 2.00000 88 -5.6601 2.00000 89 -5.6470 2.00000 90 -5.6116 2.00000 91 -5.5769 2.00000 92 -5.4643 2.00000 93 -5.3410 2.00000 94 -5.2902 2.00000 95 -5.1493 2.00000 96 -5.0066 2.00000 97 -4.9499 2.00000 98 -4.9205 2.00000 99 -4.9017 2.00000 100 -4.8958 2.00000 101 -4.8858 2.00000 102 -4.8739 2.00000 103 -4.7464 2.00000 104 -4.6939 2.00000 105 -4.6574 2.00000 106 -4.5798 2.00000 107 -4.5186 2.00000 108 -4.4746 2.00000 109 -4.3138 2.00000 110 -4.2754 2.00000 111 -4.2670 2.00000 112 -4.2474 2.00000 113 -4.2301 2.00000 114 -4.1819 2.00000 115 -4.0914 2.00000 116 -4.0525 2.00000 117 -4.0290 2.00000 118 -4.0068 2.00000 119 -3.9549 2.00000 120 -3.9355 2.00000 121 -3.8721 2.00000 122 -3.8412 2.00000 123 -3.6626 2.00000 124 -3.5842 2.00000 125 -3.4639 2.00000 126 -3.4435 2.00000 127 -3.1537 2.00000 128 -3.1273 2.00000 129 -3.1142 2.00000 130 -3.0894 2.00000 131 -2.9969 2.00000 132 -2.9886 2.00000 133 -2.9514 2.00000 134 -2.9417 2.00000 135 -2.9383 2.00000 136 -2.8977 2.00000 137 -2.7104 2.00000 138 -2.6668 2.00000 139 -2.5271 2.00000 140 -2.4981 2.00000 141 -2.4668 2.00000 142 -2.3894 2.00000 143 -2.2987 2.00000 144 -2.2702 2.00000 145 -2.2510 2.00000 146 -2.2024 2.00000 147 -2.1794 2.00000 148 -1.8204 2.00000 149 -1.7864 2.00000 150 -1.7518 2.00000 151 -1.7421 2.00000 152 -1.6416 2.00000 153 -1.6232 2.00000 154 -1.4946 2.00000 155 -1.4637 2.00000 156 -1.2008 2.00000 157 -1.1941 2.00000 158 -1.1417 2.00000 159 -1.1091 2.00000 160 -0.7912 2.00000 161 -0.7535 2.00002 162 -0.6987 2.00009 163 -0.6885 2.00012 164 0.7914 -0.00000 165 0.8663 -0.00000 166 1.4058 -0.00000 167 1.4207 -0.00000 168 1.4815 -0.00000 169 1.4965 -0.00000 170 1.5033 -0.00000 171 1.5300 -0.00000 172 1.5411 -0.00000 173 1.5702 -0.00000 174 1.5769 -0.00000 175 1.6051 -0.00000 176 1.6093 -0.00000 177 1.6617 -0.00000 178 1.6996 -0.00000 179 1.9349 -0.00000 180 1.9719 -0.00000 181 2.1063 -0.00000 182 2.1539 -0.00000 183 2.2274 -0.00000 184 2.2562 -0.00000 185 2.3060 -0.00000 186 2.3440 -0.00000 187 2.4470 -0.00000 188 2.4923 -0.00000 189 2.5740 -0.00000 190 2.5878 -0.00000 191 2.8249 -0.00000 192 2.9027 -0.00000 193 2.9259 -0.00000 194 2.9376 -0.00000 195 2.9665 -0.00000 196 2.9853 -0.00000 197 3.0549 -0.00000 198 3.0624 -0.00000 199 3.4273 -0.00000 200 3.4883 -0.00000 201 3.5859 -0.00000 202 3.6285 -0.00000 203 3.6503 -0.00000 204 3.6735 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -26.1734 2.00000 2 -25.9728 2.00000 3 -25.7901 2.00000 4 -25.3668 2.00000 5 -25.3061 2.00000 6 -23.8263 2.00000 7 -21.0879 2.00000 8 -21.0784 2.00000 9 -21.0209 2.00000 10 -21.0203 2.00000 11 -21.0184 2.00000 12 -21.0153 2.00000 13 -21.0143 2.00000 14 -20.9230 2.00000 15 -20.7440 2.00000 16 -20.6439 2.00000 17 -20.3303 2.00000 18 -20.3290 2.00000 19 -20.3161 2.00000 20 -20.3125 2.00000 21 -20.3089 2.00000 22 -20.2587 2.00000 23 -16.3583 2.00000 24 -11.1911 2.00000 25 -11.1723 2.00000 26 -11.1049 2.00000 27 -11.0834 2.00000 28 -10.8869 2.00000 29 -10.7530 2.00000 30 -10.5508 2.00000 31 -10.5436 2.00000 32 -10.4024 2.00000 33 -10.1721 2.00000 34 -9.9899 2.00000 35 -9.9788 2.00000 36 -9.8656 2.00000 37 -9.6511 2.00000 38 -9.4357 2.00000 39 -9.4028 2.00000 40 -9.3721 2.00000 41 -9.3464 2.00000 42 -9.3303 2.00000 43 -9.3200 2.00000 44 -9.3130 2.00000 45 -9.2409 2.00000 46 -9.0206 2.00000 47 -9.0052 2.00000 48 -8.9341 2.00000 49 -8.8726 2.00000 50 -8.8508 2.00000 51 -8.8445 2.00000 52 -8.8144 2.00000 53 -8.6159 2.00000 54 -8.4474 2.00000 55 -8.1688 2.00000 56 -7.8352 2.00000 57 -7.7971 2.00000 58 -7.7175 2.00000 59 -7.6998 2.00000 60 -7.6905 2.00000 61 -7.6898 2.00000 62 -7.6460 2.00000 63 -7.6348 2.00000 64 -7.5659 2.00000 65 -7.4492 2.00000 66 -7.3996 2.00000 67 -6.7039 2.00000 68 -6.6103 2.00000 69 -6.6053 2.00000 70 -6.5158 2.00000 71 -6.4988 2.00000 72 -6.4250 2.00000 73 -6.4181 2.00000 74 -6.3763 2.00000 75 -6.3559 2.00000 76 -6.3471 2.00000 77 -6.2546 2.00000 78 -6.2418 2.00000 79 -6.1751 2.00000 80 -6.1052 2.00000 81 -6.0595 2.00000 82 -5.9935 2.00000 83 -5.9768 2.00000 84 -5.9202 2.00000 85 -5.8439 2.00000 86 -5.6719 2.00000 87 -5.6358 2.00000 88 -5.5885 2.00000 89 -5.5599 2.00000 90 -5.3876 2.00000 91 -5.3768 2.00000 92 -5.2657 2.00000 93 -5.1138 2.00000 94 -5.1012 2.00000 95 -5.0293 2.00000 96 -5.0132 2.00000 97 -4.9907 2.00000 98 -4.9473 2.00000 99 -4.8655 2.00000 100 -4.8066 2.00000 101 -4.7037 2.00000 102 -4.6698 2.00000 103 -4.6539 2.00000 104 -4.6335 2.00000 105 -4.6319 2.00000 106 -4.5938 2.00000 107 -4.5613 2.00000 108 -4.5212 2.00000 109 -4.4824 2.00000 110 -4.3837 2.00000 111 -4.3146 2.00000 112 -4.2713 2.00000 113 -4.1421 2.00000 114 -3.9578 2.00000 115 -3.8666 2.00000 116 -3.8369 2.00000 117 -3.8292 2.00000 118 -3.8233 2.00000 119 -3.7872 2.00000 120 -3.7320 2.00000 121 -3.6554 2.00000 122 -3.6363 2.00000 123 -3.5997 2.00000 124 -3.5990 2.00000 125 -3.5794 2.00000 126 -3.5457 2.00000 127 -3.5369 2.00000 128 -3.5167 2.00000 129 -3.4637 2.00000 130 -3.4467 2.00000 131 -3.4415 2.00000 132 -3.4387 2.00000 133 -3.3688 2.00000 134 -3.3282 2.00000 135 -3.1684 2.00000 136 -3.1672 2.00000 137 -3.1426 2.00000 138 -3.1307 2.00000 139 -2.9173 2.00000 140 -2.8544 2.00000 141 -2.8398 2.00000 142 -2.8048 2.00000 143 -2.4778 2.00000 144 -2.4478 2.00000 145 -2.4408 2.00000 146 -2.3853 2.00000 147 -2.3700 2.00000 148 -2.1160 2.00000 149 -2.0921 2.00000 150 -2.0426 2.00000 151 -2.0129 2.00000 152 -1.9875 2.00000 153 -1.9667 2.00000 154 -1.9429 2.00000 155 -1.9168 2.00000 156 -1.4784 2.00000 157 -1.4435 2.00000 158 -1.3779 2.00000 159 -1.3545 2.00000 160 -1.2993 2.00000 161 -1.2734 2.00000 162 -1.2600 2.00000 163 -1.2351 2.00000 164 1.4998 -0.00000 165 1.6178 -0.00000 166 1.6448 -0.00000 167 1.6700 -0.00000 168 1.6758 -0.00000 169 1.6850 -0.00000 170 1.6923 -0.00000 171 1.6960 -0.00000 172 1.7171 -0.00000 173 1.8110 -0.00000 174 1.8409 -0.00000 175 1.8697 -0.00000 176 1.8795 -0.00000 177 2.2341 -0.00000 178 2.2498 -0.00000 179 2.2677 -0.00000 180 2.2787 -0.00000 181 2.5897 -0.00000 182 2.5939 -0.00000 183 2.6047 -0.00000 184 2.6249 -0.00000 185 3.1225 -0.00000 186 3.1317 -0.00000 187 3.1859 -0.00000 188 3.1993 -0.00000 189 3.2086 -0.00000 190 3.2340 -0.00000 191 3.2662 -0.00000 192 3.3485 -0.00000 193 3.6058 -0.00000 194 3.6357 -0.00000 195 3.6406 -0.00000 196 3.6577 -0.00000 197 3.7498 -0.00000 198 3.7854 -0.00000 199 3.8034 -0.00000 200 3.8238 -0.00000 201 4.2318 -0.00000 202 4.2546 -0.00000 203 4.2720 -0.00000 204 4.2839 -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 19.128 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 4.286 -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 14.911 total augmentation occupancy for first ion, spin component: 1 5.537 -2.066 -0.006 0.035 -0.002 0.006 -0.011 0.001 -2.066 0.883 -0.014 -0.032 0.001 0.001 0.008 -0.001 -0.006 -0.014 2.954 0.005 0.006 -0.660 0.003 -0.002 0.035 -0.032 0.005 2.896 0.006 0.004 -0.650 -0.002 -0.002 0.001 0.006 0.006 2.908 -0.002 -0.002 -0.645 0.006 0.001 -0.660 0.004 -0.002 0.156 -0.002 0.001 -0.011 0.008 0.003 -0.650 -0.002 -0.002 0.154 0.000 0.001 -0.001 -0.002 -0.002 -0.645 0.001 0.000 0.152 ------------------------ 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 29370.82540-34758.12903 28556.90276 56.31292 -15.80883 -82.84803 Hartree 33762.20291-28493.98939 32618.91836 1.34600 26.22213 -7.11941 E(xc) -1329.05594 -1330.20128 -1327.98434 0.23953 -0.09438 -0.26345 Local -67387.60831 58990.21892-65412.84184 -51.40599 -21.67234 68.80276 n-local 904.67527 905.48191 904.48984 1.50158 -2.99720 -0.66634 augment -25.38623 -20.18781 -22.16816 -0.97717 1.04843 3.03836 Kinetic 4560.98382 4544.83884 4518.21658 -7.05883 12.75894 18.61723 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.1935706 -17.4112017 -19.9101497 -0.0419560 -0.5432542 -0.4388868 in kB 0.9092110 -13.2631082 -15.1666998 -0.0319603 -0.4138278 -0.3343252 external PRESSURE = -9.1735323 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 ----------------------------------------------------------------------------------------------- -.211E+00 0.143E+03 0.318E+01 0.196E+00 -.144E+03 -.340E+01 0.134E-01 0.595E+00 0.208E+00 -.364E-05 -.126E-03 0.428E-04 -.194E+00 0.846E+02 -.268E+01 0.160E+00 -.851E+02 0.212E+01 0.514E-01 0.427E+00 0.607E+00 -.535E-05 -.514E-04 -.283E-04 -.258E+00 0.144E+03 -.251E+01 0.216E+00 -.144E+03 0.281E+01 0.398E-01 0.528E+00 -.288E+00 -.370E-05 -.146E-03 0.140E-04 0.327E+00 0.890E+02 -.314E+00 -.377E+00 -.888E+02 0.457E+00 0.555E-01 -.235E+00 -.180E+00 -.337E-05 -.315E-04 -.543E-05 0.130E+00 -.319E+02 0.520E+02 0.513E+00 0.313E+02 -.542E+02 -.652E+00 0.590E+00 0.228E+01 -.156E-04 -.565E-04 0.358E-04 0.128E+02 -.385E+02 -.288E+02 -.129E+02 0.370E+02 0.307E+02 0.435E-02 0.153E+01 -.197E+01 0.276E-04 -.435E-04 0.579E-04 -.678E+00 0.264E+02 0.247E+01 0.708E+00 -.260E+02 -.278E+01 -.493E-01 -.387E+00 0.342E+00 -.550E-05 0.111E-04 0.113E-04 -.268E+01 0.212E+03 0.512E+02 0.268E+01 -.211E+03 -.528E+02 0.601E-06 -.112E+01 0.163E+01 -.215E-05 0.353E-04 -.140E-03 0.220E+01 0.292E+02 -.805E-01 -.209E+01 -.286E+02 0.521E+00 -.754E-01 -.627E+00 -.418E+00 0.139E-04 0.191E-04 -.144E-05 -.267E+01 0.213E+03 -.495E+02 0.267E+01 -.212E+03 0.511E+02 -.209E-02 -.134E+01 -.162E+01 -.144E-05 -.672E-04 -.782E-04 0.411E+01 -.340E+03 0.235E+02 -.248E+01 0.337E+03 -.251E+02 -.160E+01 0.307E+01 0.132E+01 -.177E-03 -.183E-03 0.253E-03 -.342E+00 0.143E+03 0.319E+01 0.314E+00 -.143E+03 -.335E+01 0.241E-01 0.247E+00 0.123E+00 -.533E-05 -.633E-04 -.363E-04 -.254E+00 0.891E+02 0.253E+00 0.282E+00 -.887E+02 -.471E+00 -.362E-01 -.435E+00 0.256E+00 -.284E-05 -.118E-04 0.128E-04 -.317E+00 0.142E+03 -.406E+01 0.267E+00 -.142E+03 0.414E+01 0.520E-01 0.376E+00 -.533E-01 -.215E-05 -.470E-04 -.246E-04 -.940E-02 0.828E+02 0.277E+01 -.485E-01 -.832E+02 -.216E+01 0.728E-01 0.362E+00 -.652E+00 0.803E-06 -.247E-04 0.206E-04 -.499E+01 -.462E+02 0.337E+02 0.511E+01 0.449E+02 -.355E+02 -.778E-01 0.126E+01 0.185E+01 -.607E-05 -.210E-04 -.583E-04 0.130E+02 -.265E+02 -.407E+02 -.130E+02 0.268E+02 0.433E+02 -.802E-01 -.231E+00 -.257E+01 0.424E-04 0.133E-04 -.384E-04 -.736E+00 0.270E+02 0.893E+00 0.826E+00 -.264E+02 -.100E+01 -.719E-01 -.614E+00 0.829E-01 -.743E-05 0.103E-03 0.870E-05 -.277E+01 0.214E+03 0.497E+02 0.276E+01 -.212E+03 -.514E+02 0.574E-02 -.134E+01 0.166E+01 -.908E-05 0.584E-04 0.137E-03 0.216E+01 0.220E+02 -.343E+01 -.218E+01 -.216E+02 0.351E+01 0.381E-01 -.371E+00 -.595E-01 0.740E-05 0.999E-04 -.179E-04 -.271E+01 0.212E+03 -.517E+02 0.271E+01 -.211E+03 0.534E+02 -.591E-02 -.111E+01 -.169E+01 -.903E-06 0.141E-03 0.792E-04 -.242E+00 0.144E+03 0.304E+01 0.220E+00 -.144E+03 -.333E+01 0.240E-01 0.552E+00 0.283E+00 0.157E-05 -.123E-03 0.402E-04 0.111E+00 0.857E+02 -.222E+01 -.105E+00 -.861E+02 0.172E+01 -.974E-02 0.462E+00 0.552E+00 0.536E-05 -.462E-04 -.271E-04 -.283E+00 0.144E+03 -.255E+01 0.269E+00 -.144E+03 0.284E+01 0.220E-01 0.527E+00 -.291E+00 0.524E-06 -.142E-03 0.118E-04 -.140E+00 0.889E+02 -.280E+00 0.234E+00 -.886E+02 0.411E+00 -.907E-01 -.286E+00 -.170E+00 0.304E-05 -.270E-04 -.361E-05 -.376E+01 -.208E+01 0.439E+02 0.386E+01 -.956E-01 -.475E+02 -.118E+00 0.232E+01 0.369E+01 0.782E-05 -.984E-04 -.414E-04 -.852E+01 -.401E+02 -.327E+02 0.854E+01 0.388E+02 0.345E+02 -.109E-01 0.132E+01 -.180E+01 -.140E-04 -.573E-04 0.799E-04 0.100E+01 0.314E+02 0.113E+01 -.956E+00 -.307E+02 -.174E+01 -.452E-01 -.743E+00 0.566E+00 0.704E-05 0.355E-04 0.731E-05 -.271E+01 0.212E+03 0.512E+02 0.270E+01 -.211E+03 -.529E+02 0.163E-01 -.115E+01 0.163E+01 -.423E-05 -.615E-05 -.111E-03 -.202E+01 0.290E+02 -.138E+01 0.195E+01 -.285E+02 0.178E+01 0.472E-01 -.518E+00 -.340E+00 -.119E-04 0.189E-04 -.393E-05 -.277E+01 0.213E+03 -.495E+02 0.276E+01 -.212E+03 0.511E+02 0.148E-01 -.133E+01 -.161E+01 -.292E-05 -.800E-05 -.290E-04 -.232E+00 0.143E+03 0.329E+01 0.200E+00 -.143E+03 -.342E+01 0.374E-01 0.367E+00 0.935E-01 0.310E-05 -.693E-04 -.339E-04 0.416E+00 0.892E+02 0.821E+00 -.404E+00 -.889E+02 -.929E+00 -.304E-03 -.312E+00 0.160E+00 0.335E-05 -.611E-05 0.151E-04 -.208E+00 0.142E+03 -.388E+01 0.208E+00 -.143E+03 0.397E+01 0.570E-02 0.372E+00 -.593E-01 -.692E-08 -.511E-04 -.237E-04 -.819E-01 0.842E+02 0.247E+01 0.121E+00 -.847E+02 -.183E+01 -.530E-01 0.430E+00 -.685E+00 -.113E-05 -.259E-04 0.223E-04 0.873E+01 -.360E+02 0.313E+02 -.920E+01 0.345E+02 -.332E+02 0.465E+00 0.147E+01 0.187E+01 0.150E-04 0.865E-04 -.879E-05 -.779E+01 -.951E+01 -.437E+02 0.797E+01 0.717E+01 0.476E+02 -.229E+00 0.244E+01 -.398E+01 -.187E-04 -.239E-03 0.143E-03 0.111E+01 0.308E+02 -.533E+00 -.115E+01 -.304E+02 0.517E+00 0.248E-01 -.360E+00 -.246E-01 0.685E-05 0.946E-04 0.113E-04 -.278E+01 0.214E+03 0.499E+02 0.277E+01 -.213E+03 -.515E+02 0.913E-02 -.138E+01 0.163E+01 -.109E-05 0.494E-04 0.137E-03 -.160E+01 0.273E+02 -.184E+01 0.162E+01 -.272E+02 0.165E+01 -.260E-01 -.100E+00 0.218E+00 -.425E-05 0.965E-04 -.173E-04 -.269E+01 0.212E+03 -.516E+02 0.269E+01 -.211E+03 0.533E+02 0.122E-01 -.111E+01 -.169E+01 -.534E-05 0.119E-03 0.562E-04 0.127E+02 -.334E+03 -.495E+02 -.132E+02 0.332E+03 0.498E+02 0.472E+00 0.239E+01 -.399E+00 0.600E-04 0.550E-05 -.108E-03 -.342E+01 -.179E+03 0.180E+02 0.523E+01 0.168E+03 -.235E+01 -.173E+01 0.105E+02 -.157E+02 -.773E-04 0.215E-03 0.248E-04 0.221E+01 -.448E+03 0.940E+00 0.202E+02 0.469E+03 0.640E+01 -.223E+02 -.210E+02 -.730E+01 0.120E-03 -.355E-03 0.214E-03 0.258E+02 0.625E+03 0.502E+02 -.494E+02 -.646E+03 -.566E+02 0.236E+02 0.209E+02 0.639E+01 0.261E-04 0.610E-03 -.479E-03 0.262E+02 0.627E+03 -.499E+02 -.500E+02 -.648E+03 0.565E+02 0.238E+02 0.209E+02 -.666E+01 -.146E-04 0.305E-04 0.122E-03 -.597E+01 -.437E+03 0.144E+02 0.289E+02 0.458E+03 -.214E+02 -.229E+02 -.205E+02 0.691E+01 0.670E-04 -.242E-03 -.252E-03 -.242E+02 -.357E+03 -.870E+02 0.597E+02 0.364E+03 0.837E+02 -.352E+02 -.740E+01 0.329E+01 0.292E-03 -.211E-03 -.109E-03 0.262E+02 0.627E+03 0.505E+02 -.499E+02 -.648E+03 -.571E+02 0.238E+02 0.209E+02 0.660E+01 -.579E-04 0.193E-03 0.266E-03 0.259E+02 0.622E+03 -.505E+02 -.495E+02 -.642E+03 0.566E+02 0.236E+02 0.205E+02 -.612E+01 0.153E-04 0.809E-03 0.917E-04 0.222E+02 -.292E+03 0.411E+02 -.490E+02 0.289E+03 -.169E+02 0.267E+02 0.318E+01 -.242E+02 -.979E-04 -.277E-03 0.200E-03 -.499E+02 -.446E+03 -.125E+02 0.717E+02 0.467E+03 0.194E+02 -.217E+02 -.216E+02 -.687E+01 -.458E-04 -.319E-03 0.187E-03 0.258E+02 0.625E+03 0.503E+02 -.494E+02 -.646E+03 -.568E+02 0.236E+02 0.210E+02 0.643E+01 0.178E-04 0.649E-03 -.488E-03 0.260E+02 0.626E+03 -.499E+02 -.497E+02 -.647E+03 0.566E+02 0.238E+02 0.209E+02 -.669E+01 -.482E-04 0.101E-04 0.124E-03 -.413E+02 -.461E+03 0.897E+01 0.635E+02 0.482E+03 -.159E+02 -.221E+02 -.213E+02 0.687E+01 -.202E-05 -.328E-03 -.269E-03 0.569E+01 -.193E+03 -.361E+02 -.958E+01 0.183E+03 0.215E+02 0.378E+01 0.998E+01 0.148E+02 -.294E-04 0.943E-04 -.542E-04 0.261E+02 0.626E+03 0.505E+02 -.499E+02 -.647E+03 -.571E+02 0.238E+02 0.208E+02 0.662E+01 -.505E-04 0.238E-03 0.278E-03 0.259E+02 0.623E+03 -.506E+02 -.495E+02 -.643E+03 0.567E+02 0.236E+02 0.206E+02 -.616E+01 -.451E-05 0.842E-03 0.931E-04 0.405E+02 -.847E+02 0.333E+02 -.456E+02 0.855E+02 -.380E+02 0.511E+01 -.847E+00 0.461E+01 0.139E-04 -.103E-03 0.416E-05 -.412E+02 0.109E+03 -.311E+02 0.465E+02 -.110E+03 0.358E+02 -.527E+01 0.773E+00 -.469E+01 -.169E-05 0.146E-03 -.525E-04 -.416E+02 0.110E+03 0.314E+02 0.469E+02 -.111E+03 -.361E+02 -.529E+01 0.834E+00 0.472E+01 -.890E-06 0.362E-04 0.301E-04 0.436E+02 -.849E+02 -.283E+02 -.489E+02 0.859E+02 0.328E+02 0.528E+01 -.101E+01 -.445E+01 0.945E-04 -.946E-04 -.765E-04 0.546E+02 -.107E+03 -.156E+01 -.615E+02 0.112E+03 -.812E+00 0.662E+01 -.471E+01 0.229E+01 -.300E-04 -.416E-04 -.517E-04 -.416E+02 0.110E+03 -.313E+02 0.469E+02 -.111E+03 0.360E+02 -.529E+01 0.838E+00 -.472E+01 0.108E-05 0.489E-04 0.512E-04 -.412E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.353E+02 -.527E+01 0.834E+00 0.467E+01 0.524E-05 0.152E-03 -.310E-04 -.404E+02 -.121E+03 0.314E+02 0.460E+02 0.128E+03 -.325E+02 -.544E+01 -.625E+01 0.106E+01 0.824E-04 -.223E-04 0.423E-04 0.365E+02 -.805E+02 0.317E+02 -.416E+02 0.813E+02 -.362E+02 0.507E+01 -.756E+00 0.447E+01 -.459E-04 -.767E-04 -.389E-04 -.414E+02 0.109E+03 -.310E+02 0.466E+02 -.110E+03 0.357E+02 -.528E+01 0.802E+00 -.468E+01 -.281E-04 0.144E-03 -.732E-04 -.416E+02 0.110E+03 0.314E+02 0.469E+02 -.110E+03 -.361E+02 -.529E+01 0.826E+00 0.472E+01 0.511E-04 0.310E-04 -.176E-04 0.357E+02 -.832E+02 -.334E+02 -.408E+02 0.840E+02 0.380E+02 0.509E+01 -.759E+00 -.460E+01 -.425E-05 -.924E-04 -.287E-04 -.416E+02 0.110E+03 -.313E+02 0.469E+02 -.110E+03 0.360E+02 -.529E+01 0.811E+00 -.472E+01 -.149E-04 0.433E-04 0.353E-04 -.412E+02 0.109E+03 0.307E+02 0.464E+02 -.110E+03 -.353E+02 -.527E+01 0.808E+00 0.467E+01 -.335E-04 0.157E-03 -.150E-05 0.116E+02 -.362E+02 0.454E+01 -.112E+02 0.272E+02 -.634E+01 -.352E+00 0.852E+01 0.168E+01 0.181E-04 -.130E-03 -.142E-04 0.954E+02 -.481E+03 -.655E+02 -.109E+03 0.487E+03 0.782E+02 0.140E+02 -.519E+01 -.126E+02 -.398E-03 -.850E-03 0.286E-03 -.234E+03 -.756E+03 -.117E+03 0.278E+03 0.771E+03 0.111E+03 -.442E+02 -.153E+02 0.608E+01 0.465E-04 -.106E-02 -.197E-03 0.223E+02 -.794E+03 0.355E+03 -.174E+02 0.814E+03 -.400E+03 -.490E+01 -.199E+02 0.452E+02 0.916E-04 -.116E-02 0.619E-03 0.708E+02 -.795E+03 -.341E+03 -.874E+02 0.816E+03 0.382E+03 0.166E+02 -.218E+02 -.412E+02 -.231E-03 -.106E-02 -.312E-03 0.187E+03 -.765E+03 0.928E+01 -.227E+03 0.780E+03 0.562E+01 0.405E+02 -.140E+02 -.149E+02 0.161E-03 -.983E-03 0.295E-03 0.500E+02 -.798E+03 -.706E+02 -.522E+02 0.851E+03 0.811E+02 0.215E+01 -.530E+02 -.104E+02 0.178E-03 -.449E-03 -.140E-03 -.226E+03 -.888E+03 0.276E+03 0.255E+03 0.909E+03 -.302E+03 -.289E+02 -.204E+02 0.253E+02 -.687E-04 -.103E-02 0.119E-03 ----------------------------------------------------------------------------------------------- -.666E+02 0.443E+02 0.188E+02 0.171E-12 0.000E+00 0.000E+00 0.667E+02 -.443E+02 -.188E+02 -.113E-03 -.522E-02 0.757E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50438 7.79246 0.69059 -0.002074 -0.003253 -0.012502 6.50811 9.75361 4.81343 0.016251 0.010596 0.045575 0.75693 7.78581 2.08700 -0.002922 0.007637 0.012066 0.75263 9.71618 3.44793 0.005705 -0.013034 -0.037352 6.54825 13.67044 4.72939 -0.009400 0.021687 0.018106 0.77615 13.58983 3.33113 -0.044721 -0.002538 -0.063090 6.51456 11.63247 0.68240 -0.020092 -0.054839 0.031475 6.47710 5.81627 4.79035 -0.002376 0.001058 0.008122 0.75119 11.60913 2.06347 0.029940 -0.024970 0.022232 0.72839 5.79923 3.40498 -0.001725 0.007307 -0.005734 2.54010 16.60731 5.58913 0.029300 0.503303 -0.200024 6.50852 7.79767 6.12660 -0.004540 -0.002811 -0.032381 6.51032 9.72536 10.16402 -0.008332 -0.025130 0.037795 0.76106 7.81752 7.51179 0.001544 -0.010055 0.019322 0.76238 9.79092 8.81251 0.014304 -0.014713 -0.041767 6.53384 13.63648 10.26927 0.040060 0.006178 -0.002710 0.81602 13.70263 8.95456 -0.058676 0.003574 -0.001988 6.51505 11.73868 6.11718 0.017331 -0.009849 -0.026650 6.47718 5.80007 10.21344 0.000742 0.017992 0.013691 0.75689 11.78465 7.51420 0.012738 -0.028742 0.020908 0.73148 5.82424 8.83251 0.000558 -0.003903 0.003915 2.67396 7.78674 0.69101 0.001193 0.010603 -0.011207 2.67519 9.75149 4.79773 -0.004059 0.049634 0.054315 4.58949 7.79353 2.08969 0.007441 -0.007231 0.002486 4.59960 9.72349 3.45174 0.002501 -0.017608 -0.037943 2.70083 13.59628 4.66400 -0.023516 0.141783 0.077666 4.64622 13.61338 3.34906 0.007352 0.005277 -0.027189 2.69278 11.59718 0.74110 0.001346 -0.000844 -0.044241 2.64426 5.81517 4.78804 0.005128 -0.006431 0.001051 4.62246 11.62181 2.07696 -0.024584 -0.009857 0.058434 4.56092 5.80434 3.40546 0.004730 0.007219 -0.001465 2.67263 7.79685 6.12009 0.004782 0.016650 -0.032924 2.67616 9.72237 10.17178 0.010842 -0.009860 0.052260 4.58851 7.80845 7.50595 0.005443 -0.009841 0.029309 4.59243 9.77510 8.81564 -0.014519 -0.015848 -0.045403 2.70976 13.58254 10.32654 -0.002610 0.025855 -0.015322 4.59793 13.65432 8.93461 -0.043928 0.099957 -0.026775 2.67017 11.72417 6.12656 -0.009336 0.003815 -0.041316 2.64587 5.79671 10.21565 0.005487 0.010748 0.013173 4.59625 11.75194 7.49315 -0.006776 0.011978 0.035107 4.56045 5.81721 8.83191 0.008202 0.004396 -0.007465 4.64749 16.67949 7.98110 -0.042344 0.341085 -0.085054 2.64970 15.02005 5.56908 0.072286 -0.490139 -0.063760 0.84493 14.93966 2.31105 0.042367 -0.035524 0.045377 2.56283 4.51371 5.86235 -0.003162 -0.008747 0.001224 0.64541 4.48741 2.34278 -0.004257 -0.000831 -0.001871 2.79298 14.92297 0.51586 0.034756 -0.038226 -0.049897 1.01074 15.17587 8.19678 0.241890 -0.160434 0.063029 2.56218 4.48740 0.44334 -0.002399 -0.001849 -0.000913 0.64832 4.53308 7.74575 -0.005560 -0.001940 -0.000657 6.52172 15.02335 5.72139 -0.159032 -0.212247 -0.003732 4.69701 14.95156 2.32072 0.058582 -0.029073 0.045548 6.39411 4.51441 5.86458 -0.001813 -0.001088 -0.000236 4.47888 4.49251 2.34288 -0.002429 0.006814 -0.000747 6.58970 14.96447 0.47597 0.050235 -0.014662 -0.040576 4.52409 15.09045 8.05037 -0.106416 -0.453108 0.151593 6.39387 4.49034 0.44100 -0.001327 0.009682 -0.002496 4.47893 4.52417 7.74728 -0.003321 0.001254 0.000723 0.08940 15.02949 1.64924 -0.040839 0.013473 0.002251 7.15319 4.43645 6.51882 0.004373 0.004506 0.000891 1.40259 4.40158 1.68887 0.003852 0.009215 0.002817 2.01847 15.03502 1.14982 -0.023437 -0.006998 0.031000 0.23237 15.69334 7.94269 -0.270702 0.161811 -0.089953 7.15052 4.40387 1.09550 0.004558 0.010721 -0.003682 1.40848 4.44622 7.09371 0.005458 0.009495 0.002442 7.16767 15.73285 5.57450 0.116885 0.188898 -0.053865 3.93168 15.02903 1.66395 -0.033130 0.005291 -0.000838 3.32248 4.43187 6.51497 0.005174 0.006760 0.004952 5.23563 4.40782 1.68851 0.003645 0.006552 0.000483 5.83338 15.04177 1.13932 -0.043817 0.007782 0.036216 3.31931 4.40465 1.09780 0.002267 0.005221 -0.001602 5.23897 4.44108 7.09451 0.005496 0.005843 0.002214 3.16377 19.18465 7.26012 0.057067 -0.464369 -0.116389 3.74235 17.37087 6.62758 -0.002910 0.002598 0.087558 6.16750 17.11859 7.79296 0.140266 -0.006215 0.139532 2.69578 17.23607 4.13727 0.011468 -0.004737 0.090727 4.10948 17.36538 9.30977 -0.023176 -0.059156 0.032938 1.06699 17.00939 6.09195 0.114250 0.066393 -0.037104 3.12429 20.10660 7.44210 -0.067675 0.411061 0.097672 4.73650 17.98497 5.75593 -0.085865 0.018993 -0.127375 ----------------------------------------------------------------------------------- total drift: 0.046179 0.007161 -0.004854 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7684532679 eV energy without entropy= -445.7717195783 energy(sigma->0) = -445.76954204 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.706 2 0.722 0.931 0.062 1.715 3 0.723 0.927 0.057 1.708 4 0.722 0.935 0.063 1.719 5 0.705 0.924 0.155 1.783 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 1.712 13 0.722 0.936 0.063 1.721 14 0.724 0.928 0.057 1.709 15 0.722 0.928 0.061 1.711 16 0.708 0.929 0.150 1.787 17 0.706 0.926 0.158 1.790 18 0.723 0.929 0.057 1.709 19 0.706 0.916 0.148 1.770 20 0.724 0.923 0.056 1.703 21 0.706 0.915 0.148 1.769 22 0.723 0.927 0.057 1.707 23 0.722 0.928 0.061 1.711 24 0.723 0.927 0.057 1.707 25 0.722 0.935 0.063 1.720 26 0.708 0.912 0.149 1.770 27 0.708 0.929 0.150 1.788 28 0.723 0.949 0.061 1.733 29 0.706 0.916 0.148 1.770 30 0.723 0.945 0.060 1.729 31 0.706 0.917 0.147 1.770 32 0.724 0.930 0.058 1.711 33 0.722 0.934 0.063 1.719 34 0.724 0.928 0.057 1.709 35 0.722 0.928 0.061 1.712 36 0.708 0.935 0.150 1.793 37 0.706 0.908 0.149 1.762 38 0.722 0.928 0.057 1.707 39 0.706 0.917 0.148 1.771 40 0.722 0.926 0.057 1.705 41 0.706 0.915 0.147 1.769 42 0.628 0.961 0.495 2.084 43 1.237 2.977 0.005 4.219 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 1.246 2.941 0.010 4.198 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.938 0.010 4.194 52 1.247 2.932 0.009 4.189 53 1.247 2.931 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.932 0.009 4.189 56 1.236 2.974 0.005 4.216 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 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 0.159 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.151 0.006 0.000 0.158 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 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.007 0.001 0.153 74 0.988 2.060 0.019 3.067 75 1.473 3.754 0.006 5.233 76 1.475 3.748 0.006 5.229 77 1.475 3.747 0.006 5.229 78 1.473 3.752 0.005 5.231 79 1.472 3.750 0.008 5.230 80 1.493 3.635 0.010 5.138 -------------------------------------------------- tot 61.80 110.56 5.01 177.37 total amount of memory used by VASP MPI-rank0 810192. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9177. 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): 711.340 User time (sec): 709.656 System time (sec): 1.684 Elapsed time (sec): 711.380 Maximum memory used (kb): 1565676. Average memory used (kb): N/A Minor page faults: 163287 Major page faults: 0 Voluntary context switches: 7618