vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 10:40:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.860 0.543 0.438- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.35 5 2.36 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.343 0.658 0.521- 76 1.63 78 1.70 43 1.70 74 1.74 80 1.83 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.39 17 0.103 0.541 0.823- 48 1.65 16 2.37 20 2.37 36 2.38 18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.690- 17 2.37 18 2.38 38 2.38 15 2.38 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36 26 0.350 0.539 0.434- 43 1.66 6 2.35 27 2.36 38 2.37 27 0.607 0.542 0.313- 52 1.68 26 2.36 5 2.37 30 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.353 0.537 0.953- 47 1.67 28 2.34 17 2.38 37 2.38 37 0.601 0.541 0.820- 56 1.64 36 2.38 40 2.39 16 2.39 38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.597 0.661 0.744- 75 1.59 77 1.59 56 1.64 74 1.70 43 0.332 0.591 0.527- 26 1.66 11 1.70 44 0.113 0.590 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.590 0.047- 62 1.02 36 1.67 48 0.111 0.603 0.778- 63 0.98 17 1.65 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.869 0.592 0.538- 66 0.99 5 1.65 52 0.617 0.591 0.209- 67 1.01 27 1.68 53 0.834 0.179 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.68 56 0.595 0.597 0.743- 37 1.64 42 1.64 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.02 63 0.095 0.627 0.707- 48 0.98 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.952 0.622 0.534- 51 0.99 67 0.515 0.595 0.150- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.443 0.752 0.647- 79 0.93 74 0.452 0.688 0.643- 42 1.70 11 1.74 75 0.793 0.680 0.721- 42 1.59 76 0.280 0.682 0.388- 11 1.63 77 0.542 0.680 0.878- 42 1.59 78 0.140 0.664 0.582- 11 1.70 79 0.436 0.788 0.662- 73 0.93 80 0.562 0.676 0.467- 11 1.83 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) 0.849359340 0.307889280 0.062517650 0.849986990 0.385337890 0.444316910 0.099281520 0.307602860 0.192386410 0.099517620 0.383579340 0.317621170 0.859904230 0.542632960 0.438195620 0.102913170 0.537626730 0.305471240 0.847098780 0.459130620 0.066580480 0.845728690 0.229968970 0.442178300 0.099284570 0.458632350 0.191997640 0.095468360 0.229188180 0.313729930 0.342659820 0.658060110 0.520836070 0.849965290 0.308225250 0.565071620 0.849336090 0.384617960 0.938961800 0.099598120 0.309463830 0.694592400 0.100579910 0.388052090 0.813060810 0.852222600 0.537486280 0.950323670 0.103190310 0.541029600 0.822588040 0.851278340 0.464405570 0.560382880 0.845717560 0.229204350 0.942493320 0.100975520 0.466249680 0.690494570 0.095882300 0.230381050 0.814986640 0.349417320 0.307921790 0.062666880 0.350112570 0.384679440 0.443427920 0.599456830 0.308127600 0.192369020 0.600494060 0.384185270 0.317837950 0.349948370 0.539480660 0.434050860 0.606667580 0.542029760 0.313259830 0.353829000 0.458894410 0.068767310 0.345338270 0.229599510 0.442042020 0.601838540 0.461418440 0.199759080 0.595610760 0.229657040 0.313968130 0.348889420 0.307799470 0.564870640 0.351287540 0.384754380 0.939565990 0.599326990 0.308639210 0.693402130 0.600202070 0.386758340 0.812037670 0.353399710 0.537074860 0.952857280 0.600715870 0.541193930 0.819865000 0.351365140 0.463113170 0.561011160 0.345880600 0.229235290 0.942655350 0.601326520 0.464916500 0.690687010 0.595694350 0.229960910 0.814722410 0.597472950 0.661415330 0.743587060 0.331551590 0.591209530 0.527146840 0.113112110 0.589623800 0.208961530 0.334633760 0.178042510 0.540404730 0.084369680 0.177437360 0.215951160 0.363399080 0.589545870 0.046615720 0.110825240 0.603436080 0.777662500 0.334654090 0.177720300 0.041057250 0.084839360 0.179812630 0.713963100 0.869487030 0.591841980 0.538064080 0.617111820 0.591161800 0.208905290 0.834394920 0.178540220 0.540865260 0.584814140 0.177996840 0.215899380 0.862067710 0.590155930 0.043606430 0.594688660 0.596697110 0.742530390 0.834675930 0.177700220 0.040907170 0.584548000 0.179148980 0.714361860 0.012964740 0.594243560 0.149189590 0.933566740 0.175276750 0.601066830 0.183359470 0.173905280 0.155819890 0.263035890 0.594063080 0.106982760 0.095343200 0.627382290 0.707385070 0.933645220 0.174096840 0.101059100 0.184329750 0.176006310 0.654163330 0.952335480 0.621535950 0.533687060 0.514909720 0.595392360 0.150363950 0.433622690 0.174714350 0.600701910 0.683794150 0.174384070 0.155771130 0.763208880 0.594174210 0.105499510 0.433677310 0.174219430 0.101181880 0.683880800 0.175650090 0.654321700 0.442774820 0.751637050 0.647139460 0.451818810 0.687947170 0.642785410 0.793007500 0.679860110 0.721224890 0.280208620 0.681697900 0.388364140 0.542174660 0.680480900 0.877963740 0.139653740 0.663946950 0.581527570 0.435671440 0.787950810 0.661630350 0.561662380 0.676177430 0.467321530 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) 0.84935934 0.30788928 0.06251765 0.84998699 0.38533789 0.44431691 0.09928152 0.30760286 0.19238641 0.09951762 0.38357934 0.31762117 0.85990423 0.54263296 0.43819562 0.10291317 0.53762673 0.30547124 0.84709878 0.45913062 0.06658048 0.84572869 0.22996897 0.44217830 0.09928457 0.45863235 0.19199764 0.09546836 0.22918818 0.31372993 0.34265982 0.65806011 0.52083607 0.84996529 0.30822525 0.56507162 0.84933609 0.38461796 0.93896180 0.09959812 0.30946383 0.69459240 0.10057991 0.38805209 0.81306081 0.85222260 0.53748628 0.95032367 0.10319031 0.54102960 0.82258804 0.85127834 0.46440557 0.56038288 0.84571756 0.22920435 0.94249332 0.10097552 0.46624968 0.69049457 0.09588230 0.23038105 0.81498664 0.34941732 0.30792179 0.06266688 0.35011257 0.38467944 0.44342792 0.59945683 0.30812760 0.19236902 0.60049406 0.38418527 0.31783795 0.34994837 0.53948066 0.43405086 0.60666758 0.54202976 0.31325983 0.35382900 0.45889441 0.06876731 0.34533827 0.22959951 0.44204202 0.60183854 0.46141844 0.19975908 0.59561076 0.22965704 0.31396813 0.34888942 0.30779947 0.56487064 0.35128754 0.38475438 0.93956599 0.59932699 0.30863921 0.69340213 0.60020207 0.38675834 0.81203767 0.35339971 0.53707486 0.95285728 0.60071587 0.54119393 0.81986500 0.35136514 0.46311317 0.56101116 0.34588060 0.22923529 0.94265535 0.60132652 0.46491650 0.69068701 0.59569435 0.22996091 0.81472241 0.59747295 0.66141533 0.74358706 0.33155159 0.59120953 0.52714684 0.11311211 0.58962380 0.20896153 0.33463376 0.17804251 0.54040473 0.08436968 0.17743736 0.21595116 0.36339908 0.58954587 0.04661572 0.11082524 0.60343608 0.77766250 0.33465409 0.17772030 0.04105725 0.08483936 0.17981263 0.71396310 0.86948703 0.59184198 0.53806408 0.61711182 0.59116180 0.20890529 0.83439492 0.17854022 0.54086526 0.58481414 0.17799684 0.21589938 0.86206771 0.59015593 0.04360643 0.59468866 0.59669711 0.74253039 0.83467593 0.17770022 0.04090717 0.58454800 0.17914898 0.71436186 0.01296474 0.59424356 0.14918959 0.93356674 0.17527675 0.60106683 0.18335947 0.17390528 0.15581989 0.26303589 0.59406308 0.10698276 0.09534320 0.62738229 0.70738507 0.93364522 0.17409684 0.10105910 0.18432975 0.17600631 0.65416333 0.95233548 0.62153595 0.53368706 0.51490972 0.59539236 0.15036395 0.43362269 0.17471435 0.60070191 0.68379415 0.17438407 0.15577113 0.76320888 0.59417421 0.10549951 0.43367731 0.17421943 0.10118188 0.68388080 0.17565009 0.65432170 0.44277482 0.75163705 0.64713946 0.45181881 0.68794717 0.64278541 0.79300750 0.67986011 0.72122489 0.28020862 0.68169790 0.38836414 0.54217466 0.68048090 0.87796374 0.13965374 0.66394695 0.58152757 0.43567144 0.78795081 0.66163035 0.56166238 0.67617743 0.46732153 position of ions in cartesian coordinates (Angst): 6.50872556 7.79766548 0.67752003 6.51353530 9.75914447 4.81517788 0.76080422 7.79041155 2.08494155 0.76261347 9.71460708 3.44214320 6.58953210 13.74283087 4.74883986 0.78863391 13.61604209 3.31047125 6.49140266 11.62803391 0.72154997 6.48090352 5.82424013 4.79200120 0.76082759 11.61541462 2.08072834 0.73158359 5.80446568 3.39997282 2.62583647 16.66616196 5.64443591 6.51336901 7.80617433 6.12382806 6.50854739 9.74091138 10.17577316 0.76323035 7.83754285 7.52747843 0.77075391 9.82788484 8.81135139 6.53066701 13.61248502 10.29890470 0.79075766 13.70222386 8.91460046 6.52343105 11.76162835 6.07301497 6.48081823 5.80487521 10.21404516 0.77378551 11.80833265 7.48306918 0.73475565 5.83467655 8.83222211 2.67761986 7.79848884 0.67913727 2.68294764 9.74246843 4.80554366 4.59369763 7.80370122 2.08475309 4.60164603 9.72995299 3.44449250 2.68168935 13.66299509 4.70392202 4.64895433 13.72755411 3.39487823 2.71142701 11.62205161 0.74524922 2.64636170 5.81488311 4.79052430 4.61194892 11.68597570 2.16484109 4.56422481 5.81634013 3.40255426 2.67357451 7.79539094 6.12164999 2.69195155 9.74436638 10.18232092 4.59270266 7.81665836 7.51457917 4.59940848 9.79511907 8.80026336 2.70813732 13.60206532 10.32636209 4.60334578 13.70638571 8.88509017 2.69254620 11.72889677 6.07982380 2.65051763 5.80565880 10.21580112 4.60802526 11.77456826 7.48515471 4.56486537 5.82403600 8.82935858 4.57849496 16.75113693 8.05844630 2.54071299 14.97309080 5.71282736 0.86678941 14.93293028 2.26457043 2.56433197 4.50914022 5.85650656 0.64653329 4.49381407 2.34031887 2.78476349 14.93095661 0.50518668 0.84926490 15.28274285 8.42773070 2.56448776 4.50097986 0.44494809 0.65013250 4.55397063 7.73740375 6.66296606 14.98910835 5.83114033 4.72898959 14.97188198 2.26396094 6.39405171 4.52174532 5.86149745 4.48148924 4.50798357 2.33975771 6.60611107 14.94640711 0.47257422 4.55715867 15.11207035 8.04699489 6.39620512 4.50047131 0.44332164 4.47944978 4.53716290 7.74172521 0.09935010 15.04993125 1.61680638 7.15401529 4.43909403 6.51391751 1.40510195 4.40435990 1.68866066 2.01567033 15.04536038 1.15939999 0.73062448 15.88920935 7.66611592 7.15461669 4.40921139 1.09520374 1.41253731 4.45757101 7.08933809 7.29784202 15.74114378 5.78370543 3.94580468 15.07902599 1.62953322 3.32289404 4.42485057 6.50996278 5.23998295 4.41648583 1.68813224 5.84854597 15.04817488 1.14332562 3.32331259 4.41231613 1.09653434 5.24064696 4.44854931 7.09105439 3.39302772 19.03611026 7.01321858 3.46233272 17.42308762 6.96603261 6.07689577 17.21827312 7.81610165 2.14726668 17.26481735 4.20880316 4.15473864 17.23399537 9.51472132 1.07018057 16.81525325 6.30216547 3.33859381 19.95579980 7.17026013 4.30407498 17.12500483 5.06448492 -------------------------------------------------------------------------------------------------------- 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 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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 2360 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2102899E+04 (-0.1160300E+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 = 23933.08237122 -Hartree energ DENC = -38110.04657163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18823501 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00233717 eigenvalues EBANDS = -530.41438414 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.89934052 eV energy without entropy = 2102.89700335 energy(sigma->0) = 2102.89856146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2242094E+04 (-0.2152705E+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 = 23933.08237122 -Hartree energ DENC = -38110.04657163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18823501 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00743628 eigenvalues EBANDS = -2772.51331919 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.19449542 eV energy without entropy = -139.20193170 energy(sigma->0) = -139.19697418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3263535E+03 (-0.3228632E+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 = 23933.08237122 -Hartree energ DENC = -38110.04657163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18823501 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02089693 eigenvalues EBANDS = -3098.83849680 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.54800625 eV energy without entropy = -465.52710932 energy(sigma->0) = -465.54104060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1258529E+02 (-0.1253373E+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 = 23933.08237122 -Hartree energ DENC = -38110.04657163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18823501 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02080634 eigenvalues EBANDS = -3111.42387936 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.13329821 eV energy without entropy = -478.11249187 energy(sigma->0) = -478.12636276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.5025900E+00 (-0.5023570E+00) number of electron 325.9999874 magnetization augmentation part 12.2292845 magnetization Broyden mixing: rms(total) = 0.42669E+01 rms(broyden)= 0.42635E+01 rms(prec ) = 0.44571E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38110.04657163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18823501 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02086320 eigenvalues EBANDS = -3111.92641252 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.63588823 eV energy without entropy = -478.61502503 energy(sigma->0) = -478.62893383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3091539E+02 (-0.1453568E+02) number of electron 325.9999891 magnetization augmentation part 9.4047479 magnetization Broyden mixing: rms(total) = 0.26990E+01 rms(broyden)= 0.26968E+01 rms(prec ) = 0.27542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9022 0.9022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38516.13271012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54605882 PAW double counting = 19861.12154229 -19192.20044593 entropy T*S EENTRO = 0.02036851 eigenvalues EBANDS = -2695.03955693 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.72049794 eV energy without entropy = -447.74086645 energy(sigma->0) = -447.72728744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.7540909E+00 (-0.2596801E+01) number of electron 325.9999875 magnetization augmentation part 9.1278343 magnetization Broyden mixing: rms(total) = 0.13418E+01 rms(broyden)= 0.13397E+01 rms(prec ) = 0.14106E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0005 1.1956 0.8054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38562.99139011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38299432 PAW double counting = 26760.63071782 -26091.62849997 entropy T*S EENTRO = -0.00684907 eigenvalues EBANDS = -2651.31762548 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.96640707 eV energy without entropy = -446.95955799 energy(sigma->0) = -446.96412404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) :-0.3430792E+00 (-0.7511834E+00) number of electron 325.9999891 magnetization augmentation part 8.9847373 magnetization Broyden mixing: rms(total) = 0.98327E+00 rms(broyden)= 0.98017E+00 rms(prec ) = 0.10545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0220 1.2817 1.2817 0.5027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38571.85241344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.07805950 PAW double counting = 30701.53910018 -30032.26712142 entropy T*S EENTRO = 0.01919056 eigenvalues EBANDS = -2645.79054705 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.30948625 eV energy without entropy = -447.32867681 energy(sigma->0) = -447.31588310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.1929997E+01 (-0.2177950E+00) number of electron 325.9999891 magnetization augmentation part 9.1751073 magnetization Broyden mixing: rms(total) = 0.41232E+00 rms(broyden)= 0.41215E+00 rms(prec ) = 0.43678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 2.1367 1.0381 1.0381 0.5378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38585.05941548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.30318381 PAW double counting = 32721.27886280 -32051.75058776 entropy T*S EENTRO = -0.03464863 eigenvalues EBANDS = -2632.08112977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37948960 eV energy without entropy = -445.34484097 energy(sigma->0) = -445.36794006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.5399346E+00 (-0.6157110E+00) number of electron 325.9999874 magnetization augmentation part 9.4808713 magnetization Broyden mixing: rms(total) = 0.69899E+00 rms(broyden)= 0.69486E+00 rms(prec ) = 0.78690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0645 2.3034 0.9855 0.9855 0.5240 0.5240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38614.86235914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.72998098 PAW double counting = 34402.59990765 -33733.02644628 entropy T*S EENTRO = 0.00013933 eigenvalues EBANDS = -2605.32489213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91942418 eV energy without entropy = -445.91956351 energy(sigma->0) = -445.91947062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) : 0.5480322E+00 (-0.6917283E-01) number of electron 325.9999887 magnetization augmentation part 9.1495761 magnetization Broyden mixing: rms(total) = 0.29356E+00 rms(broyden)= 0.28625E+00 rms(prec ) = 0.32770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0221 2.2987 1.0825 1.0825 0.6924 0.4884 0.4884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38621.52050067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52594527 PAW double counting = 34863.29103456 -34193.89980902 entropy T*S EENTRO = -0.02719588 eigenvalues EBANDS = -2598.70511162 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37139194 eV energy without entropy = -445.34419606 energy(sigma->0) = -445.36232665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1589964E+00 (-0.2695837E+00) number of electron 325.9999876 magnetization augmentation part 9.3896117 magnetization Broyden mixing: rms(total) = 0.55379E+00 rms(broyden)= 0.55051E+00 rms(prec ) = 0.63102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0595 2.2953 1.5387 0.9073 0.9073 0.9291 0.4919 0.3471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38623.90866603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51996905 PAW double counting = 34745.08853158 -34075.63447396 entropy T*S EENTRO = -0.01282016 eigenvalues EBANDS = -2596.54717427 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53038836 eV energy without entropy = -445.51756821 energy(sigma->0) = -445.52611498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) : 0.1894716E+00 (-0.2174598E+00) number of electron 325.9999888 magnetization augmentation part 9.1594410 magnetization Broyden mixing: rms(total) = 0.17924E+00 rms(broyden)= 0.17102E+00 rms(prec ) = 0.19407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0678 2.3425 2.0520 0.9344 0.9344 0.6984 0.6984 0.5846 0.2980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38624.92009014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75079184 PAW double counting = 34711.39479967 -34041.93584189 entropy T*S EENTRO = -0.03755456 eigenvalues EBANDS = -2595.55726706 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34091672 eV energy without entropy = -445.30336216 energy(sigma->0) = -445.32839853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.4584327E-01 (-0.6651941E-02) number of electron 325.9999888 magnetization augmentation part 9.1395856 magnetization Broyden mixing: rms(total) = 0.22863E+00 rms(broyden)= 0.22822E+00 rms(prec ) = 0.25962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1028 2.4816 2.4816 0.8121 0.8121 0.9543 0.9543 0.5589 0.5589 0.3117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38625.90263927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84722650 PAW double counting = 34679.06936698 -34009.57845409 entropy T*S EENTRO = -0.02918478 eigenvalues EBANDS = -2594.75732075 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38675999 eV energy without entropy = -445.35757521 energy(sigma->0) = -445.37703173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4074040E-01 (-0.8833779E-02) number of electron 325.9999884 magnetization augmentation part 9.2233816 magnetization Broyden mixing: rms(total) = 0.48675E-01 rms(broyden)= 0.44180E-01 rms(prec ) = 0.53433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0628 2.6182 2.4947 0.9526 0.9526 0.8213 0.8213 0.5698 0.5698 0.5133 0.3145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38626.86489232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86255203 PAW double counting = 34568.25090422 -33898.71776835 entropy T*S EENTRO = -0.06398916 eigenvalues EBANDS = -2593.77707144 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34601959 eV energy without entropy = -445.28203043 energy(sigma->0) = -445.32468987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.7143356E-02 (-0.1562306E-02) number of electron 325.9999884 magnetization augmentation part 9.2289834 magnetization Broyden mixing: rms(total) = 0.50442E-01 rms(broyden)= 0.50254E-01 rms(prec ) = 0.58522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0436 2.7041 2.4757 0.9421 0.9421 0.9374 0.7117 0.7117 0.6090 0.6090 0.5232 0.3135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38627.01645442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87506672 PAW double counting = 34546.15015304 -33876.61115227 entropy T*S EENTRO = -0.06678796 eigenvalues EBANDS = -2593.64823347 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35316295 eV energy without entropy = -445.28637498 energy(sigma->0) = -445.33090029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1604397E-03 (-0.2651896E-03) number of electron 325.9999884 magnetization augmentation part 9.2242972 magnetization Broyden mixing: rms(total) = 0.30546E-01 rms(broyden)= 0.30526E-01 rms(prec ) = 0.35907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0543 2.8130 2.3883 1.0529 1.0529 1.0068 0.7846 0.7846 0.7153 0.6022 0.6022 0.5357 0.3135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38627.09685882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88326693 PAW double counting = 34526.80711293 -33857.27227042 entropy T*S EENTRO = -0.06642464 eigenvalues EBANDS = -2593.57207390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35300251 eV energy without entropy = -445.28657787 energy(sigma->0) = -445.33086096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1587656E-02 (-0.4531745E-03) number of electron 325.9999885 magnetization augmentation part 9.2070313 magnetization Broyden mixing: rms(total) = 0.27147E-01 rms(broyden)= 0.26634E-01 rms(prec ) = 0.30414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0897 2.9812 2.2237 1.9079 0.9708 0.9708 0.7413 0.7413 0.7612 0.7612 0.6435 0.6435 0.5060 0.3137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38627.08839696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89783204 PAW double counting = 34521.70250694 -33852.17724658 entropy T*S EENTRO = -0.06066082 eigenvalues EBANDS = -2593.59287020 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35459016 eV energy without entropy = -445.29392934 energy(sigma->0) = -445.33436989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2005472E-02 (-0.7664971E-04) number of electron 325.9999885 magnetization augmentation part 9.2091637 magnetization Broyden mixing: rms(total) = 0.17871E-01 rms(broyden)= 0.17869E-01 rms(prec ) = 0.20584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 2.9279 2.4574 2.4574 1.0058 1.0058 0.7656 0.7656 0.9213 0.7604 0.7604 0.6050 0.6050 0.3137 0.5186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38627.23780266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91063085 PAW double counting = 34513.47642691 -33843.94899416 entropy T*S EENTRO = -0.06184321 eigenvalues EBANDS = -2593.45925878 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35659564 eV energy without entropy = -445.29475243 energy(sigma->0) = -445.33598123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1838056E-02 (-0.1065158E-03) number of electron 325.9999885 magnetization augmentation part 9.2167356 magnetization Broyden mixing: rms(total) = 0.73482E-02 rms(broyden)= 0.70928E-02 rms(prec ) = 0.84830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 2.7807 2.7807 2.5856 0.9847 0.9847 0.9920 0.9920 0.7551 0.7551 0.6856 0.6856 0.6060 0.6060 0.3137 0.5134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38627.10654374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90340331 PAW double counting = 34505.88851476 -33836.35713810 entropy T*S EENTRO = -0.06419467 eigenvalues EBANDS = -2593.58672067 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35843369 eV energy without entropy = -445.29423902 energy(sigma->0) = -445.33703547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1522680E-02 (-0.3532873E-04) number of electron 325.9999885 magnetization augmentation part 9.2191891 magnetization Broyden mixing: rms(total) = 0.13022E-01 rms(broyden)= 0.12993E-01 rms(prec ) = 0.14894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 3.8569 2.6821 2.3292 1.2489 1.2489 0.7681 0.7681 0.9534 0.9534 0.8989 0.8989 0.3137 0.6078 0.6078 0.6977 0.5147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38626.97994443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89892224 PAW double counting = 34502.53675437 -33833.00458316 entropy T*S EENTRO = -0.06456433 eigenvalues EBANDS = -2593.71078649 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35995637 eV energy without entropy = -445.29539204 energy(sigma->0) = -445.33843493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.8650593E-03 (-0.3018678E-04) number of electron 325.9999885 magnetization augmentation part 9.2160934 magnetization Broyden mixing: rms(total) = 0.32380E-02 rms(broyden)= 0.31225E-02 rms(prec ) = 0.34754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2536 4.1461 2.6810 2.4821 1.9936 1.0024 1.0024 1.0168 1.0168 0.7654 0.7654 0.8740 0.7521 0.7521 0.3137 0.6167 0.6167 0.5144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38626.87122833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89945178 PAW double counting = 34500.40051536 -33830.86899133 entropy T*S EENTRO = -0.06338259 eigenvalues EBANDS = -2593.82143175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36082143 eV energy without entropy = -445.29743884 energy(sigma->0) = -445.33969390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3976521E-03 (-0.1840060E-04) number of electron 325.9999885 magnetization augmentation part 9.2133663 magnetization Broyden mixing: rms(total) = 0.66675E-02 rms(broyden)= 0.66102E-02 rms(prec ) = 0.74437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 4.9372 2.6094 2.6094 2.3481 1.0671 1.0671 0.7700 0.7700 0.9542 0.9542 0.9133 0.9133 0.3137 0.6095 0.6095 0.5148 0.6648 0.6648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38626.81909541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90162964 PAW double counting = 34506.66399251 -33837.13349867 entropy T*S EENTRO = -0.06244993 eigenvalues EBANDS = -2593.87604264 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36121908 eV energy without entropy = -445.29876915 energy(sigma->0) = -445.34040244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1713290E-03 (-0.3362188E-05) number of electron 325.9999885 magnetization augmentation part 9.2135515 magnetization Broyden mixing: rms(total) = 0.50992E-02 rms(broyden)= 0.50988E-02 rms(prec ) = 0.57894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 5.5515 2.8554 2.4304 1.8572 1.8572 1.0501 1.0501 0.7697 0.7697 0.9628 0.9628 0.3137 0.8482 0.8482 0.7329 0.7329 0.5146 0.6121 0.6121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38626.79114852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90290113 PAW double counting = 34508.80592189 -33839.27430072 entropy T*S EENTRO = -0.06261733 eigenvalues EBANDS = -2593.90639228 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36139041 eV energy without entropy = -445.29877308 energy(sigma->0) = -445.34051797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.9101349E-04 (-0.7210991E-05) number of electron 325.9999885 magnetization augmentation part 9.2159570 magnetization Broyden mixing: rms(total) = 0.30743E-02 rms(broyden)= 0.29926E-02 rms(prec ) = 0.34313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 6.7645 2.8897 2.2925 2.2925 1.5942 1.5942 1.0412 1.0412 0.7704 0.7704 0.9189 0.9189 0.3137 0.8265 0.8265 0.6116 0.6116 0.7145 0.7145 0.5145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38626.75862197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90172272 PAW double counting = 34508.99458283 -33839.46277377 entropy T*S EENTRO = -0.06353073 eigenvalues EBANDS = -2593.93710592 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36148143 eV energy without entropy = -445.29795069 energy(sigma->0) = -445.34030451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.9378985E-04 (-0.1798838E-05) number of electron 325.9999885 magnetization augmentation part 9.2151608 magnetization Broyden mixing: rms(total) = 0.42330E-03 rms(broyden)= 0.40653E-03 rms(prec ) = 0.45321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 7.1217 2.9167 2.3727 2.3727 1.5528 1.5528 1.0345 1.0345 0.7701 0.7701 0.9570 0.9570 0.3137 0.8273 0.8273 0.6113 0.6113 0.8136 0.7059 0.7059 0.5145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38626.69609427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90081142 PAW double counting = 34509.29299491 -33839.76107385 entropy T*S EENTRO = -0.06324411 eigenvalues EBANDS = -2593.99921474 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36157522 eV energy without entropy = -445.29833111 energy(sigma->0) = -445.34049385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2221709E-04 (-0.2338030E-06) number of electron 325.9999885 magnetization augmentation part 9.2151285 magnetization Broyden mixing: rms(total) = 0.31903E-03 rms(broyden)= 0.31844E-03 rms(prec ) = 0.36476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 7.3344 2.8862 2.3637 2.3637 1.5315 1.5315 1.2559 1.2559 1.0789 1.0789 0.7701 0.7701 0.8788 0.8788 0.3137 0.6116 0.6116 0.7993 0.7993 0.7080 0.7080 0.5145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38626.68353562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90086163 PAW double counting = 34509.57986617 -33840.04799832 entropy T*S EENTRO = -0.06323918 eigenvalues EBANDS = -2594.01179755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36159743 eV energy without entropy = -445.29835826 energy(sigma->0) = -445.34051771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2257825E-04 (-0.1402246E-06) number of electron 325.9999885 magnetization augmentation part 9.2152509 magnetization Broyden mixing: rms(total) = 0.69240E-03 rms(broyden)= 0.69127E-03 rms(prec ) = 0.79372E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4471 7.6075 2.8343 2.6463 2.5067 1.9778 1.9778 1.0285 1.0285 1.1410 1.1410 0.7701 0.7701 0.9521 0.9521 0.3137 0.6115 0.6115 0.8372 0.8372 0.7720 0.7261 0.7261 0.5145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38626.66520446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90081761 PAW double counting = 34509.60483288 -33840.07302833 entropy T*S EENTRO = -0.06329486 eigenvalues EBANDS = -2594.02998828 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36162001 eV energy without entropy = -445.29832515 energy(sigma->0) = -445.34052172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2578180E-04 (-0.2545158E-06) number of electron 325.9999885 magnetization augmentation part 9.2148538 magnetization Broyden mixing: rms(total) = 0.69323E-03 rms(broyden)= 0.68422E-03 rms(prec ) = 0.77887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 7.7657 3.2407 2.8678 2.0854 2.0854 2.0037 1.1261 1.1261 1.2237 1.0525 1.0525 0.7701 0.7701 0.3137 0.8796 0.8796 0.6116 0.6116 0.5145 0.9295 0.8413 0.8413 0.7197 0.7197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38626.63241282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90065914 PAW double counting = 34509.68871510 -33840.15712549 entropy T*S EENTRO = -0.06315307 eigenvalues EBANDS = -2594.06257408 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36164579 eV energy without entropy = -445.29849272 energy(sigma->0) = -445.34059477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7208571E-05 (-0.7671648E-07) number of electron 325.9999885 magnetization augmentation part 9.2148538 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23933.08237122 -Hartree energ DENC = -38626.61944550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90054065 PAW double counting = 34509.70677064 -33840.17522330 entropy T*S EENTRO = -0.06317028 eigenvalues EBANDS = -2594.07537063 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36165300 eV energy without entropy = -445.29848272 energy(sigma->0) = -445.34059624 -------------------------------------------------------------------------------------------------------- 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 -89.8320 2 -89.8445 3 -89.8273 4 -89.8256 5 -89.9384 6 -89.9203 7 -89.6918 8 -90.1798 9 -89.6919 10 -90.1719 11 -90.2612 12 -89.8016 13 -89.8419 14 -89.8297 15 -89.9225 16 -90.0631 17 -90.0965 18 -89.8200 19 -90.1643 20 -89.8711 21 -90.1791 22 -89.8323 23 -89.8529 24 -89.8340 25 -89.8142 26 -89.9588 27 -90.0097 28 -89.6944 29 -90.1808 30 -89.7228 31 -90.1770 32 -89.8020 33 -89.8506 34 -89.8130 35 -89.8865 36 -90.0515 37 -90.2158 38 -89.8389 39 -90.1650 40 -89.8780 41 -90.1765 42 -90.3003 43 -76.2471 44 -76.7195 45 -76.9551 46 -76.9568 47 -76.6862 48 -76.1068 49 -76.9590 50 -76.9639 51 -76.2992 52 -76.7364 53 -76.9511 54 -76.9583 55 -76.7154 56 -76.6459 57 -76.9599 58 -76.9531 59 -39.9076 60 -40.2674 61 -40.2949 62 -39.7899 63 -39.7924 64 -40.2920 65 -40.2683 66 -39.9997 67 -39.8616 68 -40.2750 69 -40.2926 70 -39.8129 71 -40.2942 72 -40.2612 73 -38.3699 74 -68.5872 75 -80.5812 76 -79.6730 77 -80.4879 78 -80.3000 79 -78.0738 80 -79.4872 E-fermi : -0.8627 XC(G=0): -5.5283 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9903 2.00000 2 -24.5336 2.00000 3 -24.4751 2.00000 4 -23.7727 2.00000 5 -22.9187 2.00000 6 -22.5850 2.00000 7 -21.6955 2.00000 8 -21.6523 2.00000 9 -21.5381 2.00000 10 -21.1664 2.00000 11 -21.1651 2.00000 12 -21.1634 2.00000 13 -21.1581 2.00000 14 -20.9531 2.00000 15 -20.9099 2.00000 16 -20.7272 2.00000 17 -20.6953 2.00000 18 -20.6667 2.00000 19 -20.5289 2.00000 20 -20.3556 2.00000 21 -20.1906 2.00000 22 -20.1466 2.00000 23 -15.2915 2.00000 24 -12.3472 2.00000 25 -11.6625 2.00000 26 -11.3485 2.00000 27 -11.2730 2.00000 28 -10.9413 2.00000 29 -10.8705 2.00000 30 -10.7191 2.00000 31 -10.5704 2.00000 32 -10.4160 2.00000 33 -10.3900 2.00000 34 -10.2904 2.00000 35 -10.2656 2.00000 36 -10.1961 2.00000 37 -10.1071 2.00000 38 -10.0425 2.00000 39 -10.0218 2.00000 40 -9.9877 2.00000 41 -9.6766 2.00000 42 -9.6342 2.00000 43 -9.5980 2.00000 44 -9.5705 2.00000 45 -9.4684 2.00000 46 -9.3284 2.00000 47 -9.2023 2.00000 48 -9.1446 2.00000 49 -9.0377 2.00000 50 -8.8252 2.00000 51 -8.8088 2.00000 52 -8.6707 2.00000 53 -8.6460 2.00000 54 -8.4611 2.00000 55 -8.3048 2.00000 56 -8.0776 2.00000 57 -7.8886 2.00000 58 -7.8623 2.00000 59 -7.7721 2.00000 60 -7.7294 2.00000 61 -7.6371 2.00000 62 -7.6166 2.00000 63 -7.5271 2.00000 64 -7.3844 2.00000 65 -7.1099 2.00000 66 -7.0048 2.00000 67 -6.9624 2.00000 68 -6.9032 2.00000 69 -6.8702 2.00000 70 -6.8434 2.00000 71 -6.8159 2.00000 72 -6.7490 2.00000 73 -6.6946 2.00000 74 -6.6073 2.00000 75 -6.4742 2.00000 76 -6.4347 2.00000 77 -6.3753 2.00000 78 -6.2675 2.00000 79 -6.2144 2.00000 80 -6.1678 2.00000 81 -5.8458 2.00000 82 -5.7982 2.00000 83 -5.7103 2.00000 84 -5.6856 2.00000 85 -5.6549 2.00000 86 -5.5985 2.00000 87 -5.5621 2.00000 88 -5.5296 2.00000 89 -5.4710 2.00000 90 -5.3760 2.00000 91 -5.3314 2.00000 92 -5.1648 2.00000 93 -5.0839 2.00000 94 -5.0279 2.00000 95 -4.9862 2.00000 96 -4.9796 2.00000 97 -4.9576 2.00000 98 -4.9084 2.00000 99 -4.8556 2.00000 100 -4.7814 2.00000 101 -4.7359 2.00000 102 -4.6962 2.00000 103 -4.6861 2.00000 104 -4.6447 2.00000 105 -4.6129 2.00000 106 -4.5988 2.00000 107 -4.5276 2.00000 108 -4.4821 2.00000 109 -4.4489 2.00000 110 -4.4191 2.00000 111 -4.4032 2.00000 112 -4.3601 2.00000 113 -4.3519 2.00000 114 -4.2836 2.00000 115 -4.1847 2.00000 116 -4.1362 2.00000 117 -4.0931 2.00000 118 -4.0816 2.00000 119 -4.0043 2.00000 120 -4.0016 2.00000 121 -3.9860 2.00000 122 -3.8288 2.00000 123 -3.7791 2.00000 124 -3.7603 2.00000 125 -3.7296 2.00000 126 -3.6720 2.00000 127 -3.6508 2.00000 128 -3.6176 2.00000 129 -3.5378 2.00000 130 -3.4891 2.00000 131 -3.4584 2.00000 132 -3.4183 2.00000 133 -3.3699 2.00000 134 -3.3499 2.00000 135 -3.1696 2.00000 136 -3.1366 2.00000 137 -3.0827 2.00000 138 -2.6125 2.00000 139 -2.5960 2.00000 140 -2.5401 2.00000 141 -2.4244 2.00000 142 -2.3373 2.00000 143 -2.3183 2.00000 144 -2.3112 2.00000 145 -2.2855 2.00000 146 -2.2807 2.00000 147 -2.2669 2.00000 148 -2.2280 2.00000 149 -2.2161 2.00000 150 -2.2064 2.00000 151 -2.1706 2.00000 152 -2.1395 2.00000 153 -2.0321 2.00000 154 -1.9484 2.00000 155 -1.9382 2.00000 156 -1.9311 2.00000 157 -1.8100 2.00000 158 -1.7387 2.00000 159 -1.6039 2.00000 160 -1.4303 2.00045 161 -1.0904 2.06833 162 -0.9244 1.49571 163 -0.8459 0.85819 164 -0.6047 -0.06972 165 0.3199 -0.00000 166 0.6438 -0.00000 167 0.6519 -0.00000 168 0.7180 -0.00000 169 0.7209 -0.00000 170 0.7231 -0.00000 171 0.8931 -0.00000 172 0.9267 -0.00000 173 0.9795 -0.00000 174 0.9957 -0.00000 175 1.0949 -0.00000 176 1.2001 -0.00000 177 1.2478 -0.00000 178 1.3820 -0.00000 179 1.5838 -0.00000 180 1.6222 -0.00000 181 1.7108 -0.00000 182 1.7305 -0.00000 183 2.0745 -0.00000 184 2.0890 -0.00000 185 2.1523 -0.00000 186 2.2339 -0.00000 187 2.2594 -0.00000 188 2.3040 -0.00000 189 2.4079 -0.00000 190 2.4418 -0.00000 191 2.4879 -0.00000 192 2.4942 -0.00000 193 2.5376 -0.00000 194 2.5640 -0.00000 195 2.6117 -0.00000 196 2.8096 -0.00000 197 2.8214 -0.00000 198 2.8833 -0.00000 199 3.0067 -0.00000 200 3.1096 -0.00000 201 3.1859 -0.00000 202 3.1929 -0.00000 203 3.2135 -0.00000 204 3.2467 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.9888 2.00000 2 -24.5337 2.00000 3 -24.4747 2.00000 4 -23.7726 2.00000 5 -22.9175 2.00000 6 -22.5841 2.00000 7 -21.5394 2.00000 8 -21.5364 2.00000 9 -21.5060 2.00000 10 -21.5035 2.00000 11 -21.3699 2.00000 12 -21.3494 2.00000 13 -20.8475 2.00000 14 -20.8452 2.00000 15 -20.8082 2.00000 16 -20.8052 2.00000 17 -20.6948 2.00000 18 -20.5396 2.00000 19 -20.5155 2.00000 20 -20.5052 2.00000 21 -20.1923 2.00000 22 -20.1481 2.00000 23 -15.2904 2.00000 24 -11.8173 2.00000 25 -11.8138 2.00000 26 -11.1851 2.00000 27 -11.1739 2.00000 28 -10.9457 2.00000 29 -10.9296 2.00000 30 -10.8101 2.00000 31 -10.8048 2.00000 32 -10.6775 2.00000 33 -10.6314 2.00000 34 -10.5064 2.00000 35 -10.4835 2.00000 36 -10.3031 2.00000 37 -10.2763 2.00000 38 -10.2662 2.00000 39 -10.2424 2.00000 40 -9.6928 2.00000 41 -9.6866 2.00000 42 -9.6047 2.00000 43 -9.5491 2.00000 44 -9.5329 2.00000 45 -9.3821 2.00000 46 -9.3760 2.00000 47 -9.3746 2.00000 48 -9.2530 2.00000 49 -9.2476 2.00000 50 -8.6578 2.00000 51 -8.6352 2.00000 52 -8.6066 2.00000 53 -8.4428 2.00000 54 -8.4288 2.00000 55 -8.3498 2.00000 56 -8.2330 2.00000 57 -8.0236 2.00000 58 -7.7616 2.00000 59 -7.6642 2.00000 60 -7.5257 2.00000 61 -7.5188 2.00000 62 -7.4288 2.00000 63 -7.3711 2.00000 64 -7.3012 2.00000 65 -7.1164 2.00000 66 -6.9339 2.00000 67 -6.8531 2.00000 68 -6.8013 2.00000 69 -6.6848 2.00000 70 -6.6721 2.00000 71 -6.6159 2.00000 72 -6.4390 2.00000 73 -6.4066 2.00000 74 -6.3402 2.00000 75 -6.2867 2.00000 76 -6.0374 2.00000 77 -5.9931 2.00000 78 -5.9245 2.00000 79 -5.8955 2.00000 80 -5.8101 2.00000 81 -5.7786 2.00000 82 -5.6897 2.00000 83 -5.5582 2.00000 84 -5.5361 2.00000 85 -5.4958 2.00000 86 -5.4538 2.00000 87 -5.4258 2.00000 88 -5.3994 2.00000 89 -5.3635 2.00000 90 -5.3613 2.00000 91 -5.3185 2.00000 92 -5.3055 2.00000 93 -5.2221 2.00000 94 -5.1721 2.00000 95 -5.1001 2.00000 96 -5.0267 2.00000 97 -4.9893 2.00000 98 -4.9666 2.00000 99 -4.9459 2.00000 100 -4.8911 2.00000 101 -4.8699 2.00000 102 -4.8381 2.00000 103 -4.7939 2.00000 104 -4.7572 2.00000 105 -4.6885 2.00000 106 -4.6338 2.00000 107 -4.5381 2.00000 108 -4.5015 2.00000 109 -4.4845 2.00000 110 -4.4735 2.00000 111 -4.4422 2.00000 112 -4.4316 2.00000 113 -4.3184 2.00000 114 -4.2927 2.00000 115 -4.2752 2.00000 116 -4.2409 2.00000 117 -4.1818 2.00000 118 -4.1378 2.00000 119 -4.1120 2.00000 120 -4.0046 2.00000 121 -3.9911 2.00000 122 -3.9393 2.00000 123 -3.9035 2.00000 124 -3.8777 2.00000 125 -3.8079 2.00000 126 -3.7914 2.00000 127 -3.7522 2.00000 128 -3.7400 2.00000 129 -3.7054 2.00000 130 -3.6088 2.00000 131 -3.5824 2.00000 132 -3.3506 2.00000 133 -3.3217 2.00000 134 -3.3107 2.00000 135 -3.2628 2.00000 136 -3.2249 2.00000 137 -3.2057 2.00000 138 -3.1132 2.00000 139 -3.0746 2.00000 140 -3.0389 2.00000 141 -3.0041 2.00000 142 -2.9721 2.00000 143 -2.8856 2.00000 144 -2.8685 2.00000 145 -2.6070 2.00000 146 -2.5191 2.00000 147 -2.3218 2.00000 148 -2.3164 2.00000 149 -2.3029 2.00000 150 -2.2653 2.00000 151 -2.2100 2.00000 152 -2.1945 2.00000 153 -2.1707 2.00000 154 -2.1321 2.00000 155 -2.0591 2.00000 156 -2.0211 2.00000 157 -2.0052 2.00000 158 -1.8815 2.00000 159 -1.8548 2.00000 160 -1.7995 2.00000 161 -1.7933 2.00000 162 -1.6577 2.00000 163 -1.6530 2.00000 164 -0.8485 0.87962 165 0.3967 -0.00000 166 0.4103 -0.00000 167 0.8568 -0.00000 168 0.8608 -0.00000 169 1.5401 -0.00000 170 1.5859 -0.00000 171 1.6226 -0.00000 172 1.6377 -0.00000 173 1.6631 -0.00000 174 1.6754 -0.00000 175 1.7979 -0.00000 176 1.8096 -0.00000 177 1.9779 -0.00000 178 2.0084 -0.00000 179 2.2113 -0.00000 180 2.2240 -0.00000 181 2.2562 -0.00000 182 2.2850 -0.00000 183 2.3757 -0.00000 184 2.3857 -0.00000 185 2.3882 -0.00000 186 2.4173 -0.00000 187 2.4265 -0.00000 188 2.4515 -0.00000 189 2.5985 -0.00000 190 2.6264 -0.00000 191 2.6525 -0.00000 192 2.6930 -0.00000 193 2.8168 -0.00000 194 2.8688 -0.00000 195 3.3243 -0.00000 196 3.3406 -0.00000 197 3.4185 -0.00000 198 3.4597 -0.00000 199 3.4999 -0.00000 200 3.5051 -0.00000 201 3.5413 -0.00000 202 3.5589 -0.00000 203 3.6179 -0.00000 204 3.6636 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.9897 2.00000 2 -24.5331 2.00000 3 -24.4747 2.00000 4 -23.7724 2.00000 5 -22.9182 2.00000 6 -22.5845 2.00000 7 -21.6786 2.00000 8 -21.6701 2.00000 9 -21.5379 2.00000 10 -21.1656 2.00000 11 -21.1650 2.00000 12 -21.1637 2.00000 13 -21.1583 2.00000 14 -20.9531 2.00000 15 -20.9098 2.00000 16 -20.7042 2.00000 17 -20.6964 2.00000 18 -20.6879 2.00000 19 -20.5285 2.00000 20 -20.3532 2.00000 21 -20.1882 2.00000 22 -20.1498 2.00000 23 -15.2914 2.00000 24 -12.0940 2.00000 25 -12.0714 2.00000 26 -11.4542 2.00000 27 -11.4071 2.00000 28 -10.8211 2.00000 29 -10.7244 2.00000 30 -10.3926 2.00000 31 -10.3306 2.00000 32 -10.3159 2.00000 33 -10.3058 2.00000 34 -10.2464 2.00000 35 -10.1875 2.00000 36 -10.1423 2.00000 37 -10.1223 2.00000 38 -10.0925 2.00000 39 -10.0685 2.00000 40 -10.0297 2.00000 41 -9.9960 2.00000 42 -9.7035 2.00000 43 -9.6524 2.00000 44 -9.6113 2.00000 45 -9.5934 2.00000 46 -9.3503 2.00000 47 -9.2903 2.00000 48 -9.2805 2.00000 49 -9.0990 2.00000 50 -8.7798 2.00000 51 -8.7623 2.00000 52 -8.7471 2.00000 53 -8.7171 2.00000 54 -8.3342 2.00000 55 -8.2519 2.00000 56 -8.2456 2.00000 57 -8.1996 2.00000 58 -7.8205 2.00000 59 -7.7791 2.00000 60 -7.6916 2.00000 61 -7.6395 2.00000 62 -7.4905 2.00000 63 -7.3520 2.00000 64 -6.9809 2.00000 65 -6.9373 2.00000 66 -6.8773 2.00000 67 -6.8532 2.00000 68 -6.8340 2.00000 69 -6.8318 2.00000 70 -6.8217 2.00000 71 -6.7909 2.00000 72 -6.7591 2.00000 73 -6.6918 2.00000 74 -6.6237 2.00000 75 -6.5345 2.00000 76 -6.4282 2.00000 77 -6.4025 2.00000 78 -6.2991 2.00000 79 -6.1784 2.00000 80 -6.1507 2.00000 81 -6.0858 2.00000 82 -5.9126 2.00000 83 -5.7631 2.00000 84 -5.6481 2.00000 85 -5.5830 2.00000 86 -5.4942 2.00000 87 -5.4300 2.00000 88 -5.4270 2.00000 89 -5.4125 2.00000 90 -5.4016 2.00000 91 -5.3820 2.00000 92 -5.3571 2.00000 93 -5.3442 2.00000 94 -5.3236 2.00000 95 -5.2001 2.00000 96 -5.1656 2.00000 97 -5.0744 2.00000 98 -4.9884 2.00000 99 -4.8446 2.00000 100 -4.8211 2.00000 101 -4.7881 2.00000 102 -4.7751 2.00000 103 -4.7531 2.00000 104 -4.6566 2.00000 105 -4.6067 2.00000 106 -4.5684 2.00000 107 -4.5464 2.00000 108 -4.5276 2.00000 109 -4.4851 2.00000 110 -4.4505 2.00000 111 -4.3682 2.00000 112 -4.3446 2.00000 113 -4.2860 2.00000 114 -4.2670 2.00000 115 -4.2400 2.00000 116 -4.1998 2.00000 117 -4.1065 2.00000 118 -3.9834 2.00000 119 -3.8948 2.00000 120 -3.8638 2.00000 121 -3.8209 2.00000 122 -3.7834 2.00000 123 -3.7233 2.00000 124 -3.6284 2.00000 125 -3.6023 2.00000 126 -3.5294 2.00000 127 -3.5048 2.00000 128 -3.4312 2.00000 129 -3.4129 2.00000 130 -3.4017 2.00000 131 -3.3826 2.00000 132 -3.3450 2.00000 133 -3.3067 2.00000 134 -3.1376 2.00000 135 -3.1163 2.00000 136 -3.0707 2.00000 137 -2.9522 2.00000 138 -2.9301 2.00000 139 -2.8125 2.00000 140 -2.7436 2.00000 141 -2.6879 2.00000 142 -2.6721 2.00000 143 -2.6037 2.00000 144 -2.5812 2.00000 145 -2.3087 2.00000 146 -2.2666 2.00000 147 -2.2451 2.00000 148 -2.2179 2.00000 149 -2.2038 2.00000 150 -2.1486 2.00000 151 -2.1180 2.00000 152 -2.0075 2.00000 153 -1.9738 2.00000 154 -1.9613 2.00000 155 -1.9316 2.00000 156 -1.6702 2.00000 157 -1.6222 2.00000 158 -1.5733 2.00001 159 -1.5539 2.00001 160 -1.2437 2.02148 161 -1.2307 2.02590 162 -0.9958 1.89422 163 -0.8748 1.10199 164 -0.8439 0.84114 165 0.3696 -0.00000 166 0.4245 -0.00000 167 0.9729 -0.00000 168 0.9807 -0.00000 169 0.9992 -0.00000 170 1.0083 -0.00000 171 1.0531 -0.00000 172 1.0912 -0.00000 173 1.1087 -0.00000 174 1.1205 -0.00000 175 1.1305 -0.00000 176 1.1479 -0.00000 177 1.1738 -0.00000 178 1.2372 -0.00000 179 1.5156 -0.00000 180 1.5499 -0.00000 181 1.6709 -0.00000 182 1.7196 -0.00000 183 1.7685 -0.00000 184 1.8470 -0.00000 185 1.8648 -0.00000 186 1.8960 -0.00000 187 1.9616 -0.00000 188 2.0309 -0.00000 189 2.1046 -0.00000 190 2.1363 -0.00000 191 2.3484 -0.00000 192 2.4632 -0.00000 193 2.4963 -0.00000 194 2.5133 -0.00000 195 2.5815 -0.00000 196 2.5854 -0.00000 197 2.6403 -0.00000 198 2.7209 -0.00000 199 2.9039 -0.00000 200 2.9722 -0.00000 201 3.0744 -0.00000 202 3.1112 -0.00000 203 3.1847 -0.00000 204 3.2282 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.9894 2.00000 2 -24.5337 2.00000 3 -24.4747 2.00000 4 -23.7729 2.00000 5 -22.9179 2.00000 6 -22.5843 2.00000 7 -21.5271 2.00000 8 -21.5223 2.00000 9 -21.5203 2.00000 10 -21.5184 2.00000 11 -21.3702 2.00000 12 -21.3497 2.00000 13 -20.8329 2.00000 14 -20.8313 2.00000 15 -20.8216 2.00000 16 -20.8180 2.00000 17 -20.6959 2.00000 18 -20.5421 2.00000 19 -20.5097 2.00000 20 -20.5068 2.00000 21 -20.1918 2.00000 22 -20.1493 2.00000 23 -15.2904 2.00000 24 -11.5848 2.00000 25 -11.5762 2.00000 26 -11.5651 2.00000 27 -11.5566 2.00000 28 -11.0239 2.00000 29 -11.0136 2.00000 30 -10.9753 2.00000 31 -10.9694 2.00000 32 -10.5058 2.00000 33 -10.4686 2.00000 34 -10.3895 2.00000 35 -10.3758 2.00000 36 -10.0323 2.00000 37 -9.9060 2.00000 38 -9.8417 2.00000 39 -9.8293 2.00000 40 -9.8253 2.00000 41 -9.8210 2.00000 42 -9.7942 2.00000 43 -9.7742 2.00000 44 -9.4607 2.00000 45 -9.4250 2.00000 46 -9.4069 2.00000 47 -9.3995 2.00000 48 -9.3698 2.00000 49 -9.2951 2.00000 50 -9.1931 2.00000 51 -9.1485 2.00000 52 -8.5460 2.00000 53 -8.2317 2.00000 54 -8.2092 2.00000 55 -8.2006 2.00000 56 -8.1965 2.00000 57 -8.1759 2.00000 58 -8.0968 2.00000 59 -7.8949 2.00000 60 -7.5482 2.00000 61 -7.3447 2.00000 62 -7.0253 2.00000 63 -7.0043 2.00000 64 -6.9548 2.00000 65 -6.9381 2.00000 66 -6.8851 2.00000 67 -6.8326 2.00000 68 -6.8281 2.00000 69 -6.7589 2.00000 70 -6.7454 2.00000 71 -6.6449 2.00000 72 -6.4953 2.00000 73 -6.4796 2.00000 74 -6.4366 2.00000 75 -6.4134 2.00000 76 -6.3428 2.00000 77 -6.2636 2.00000 78 -6.0278 2.00000 79 -5.9685 2.00000 80 -5.8344 2.00000 81 -5.7507 2.00000 82 -5.6472 2.00000 83 -5.6002 2.00000 84 -5.5543 2.00000 85 -5.5185 2.00000 86 -5.4765 2.00000 87 -5.4313 2.00000 88 -5.3846 2.00000 89 -5.3451 2.00000 90 -5.3371 2.00000 91 -5.2053 2.00000 92 -5.1883 2.00000 93 -5.1553 2.00000 94 -5.1516 2.00000 95 -5.1152 2.00000 96 -5.0859 2.00000 97 -5.0729 2.00000 98 -5.0457 2.00000 99 -4.9557 2.00000 100 -4.9534 2.00000 101 -4.8610 2.00000 102 -4.8030 2.00000 103 -4.7511 2.00000 104 -4.6716 2.00000 105 -4.5841 2.00000 106 -4.5252 2.00000 107 -4.4646 2.00000 108 -4.3669 2.00000 109 -4.3306 2.00000 110 -4.3176 2.00000 111 -4.3161 2.00000 112 -4.3085 2.00000 113 -4.2507 2.00000 114 -4.2023 2.00000 115 -4.1520 2.00000 116 -4.0992 2.00000 117 -4.0585 2.00000 118 -4.0407 2.00000 119 -4.0317 2.00000 120 -4.0177 2.00000 121 -3.9944 2.00000 122 -3.9772 2.00000 123 -3.9684 2.00000 124 -3.9262 2.00000 125 -3.8956 2.00000 126 -3.8732 2.00000 127 -3.7978 2.00000 128 -3.7569 2.00000 129 -3.7352 2.00000 130 -3.7218 2.00000 131 -3.7099 2.00000 132 -3.5821 2.00000 133 -3.5433 2.00000 134 -3.4434 2.00000 135 -3.4337 2.00000 136 -3.2561 2.00000 137 -3.2193 2.00000 138 -3.1652 2.00000 139 -3.1088 2.00000 140 -3.0527 2.00000 141 -2.9246 2.00000 142 -2.9019 2.00000 143 -2.8638 2.00000 144 -2.8483 2.00000 145 -2.5068 2.00000 146 -2.4570 2.00000 147 -2.4325 2.00000 148 -2.4059 2.00000 149 -2.3967 2.00000 150 -2.3803 2.00000 151 -2.3344 2.00000 152 -2.2939 2.00000 153 -2.2728 2.00000 154 -2.2618 2.00000 155 -2.0631 2.00000 156 -1.9269 2.00000 157 -1.9122 2.00000 158 -1.7995 2.00000 159 -1.7893 2.00000 160 -1.7205 2.00000 161 -1.7075 2.00000 162 -1.6431 2.00000 163 -1.6183 2.00000 164 -0.8488 0.88266 165 1.1518 -0.00000 166 1.1575 -0.00000 167 1.1665 -0.00000 168 1.1769 -0.00000 169 1.2585 -0.00000 170 1.2668 -0.00000 171 1.2768 -0.00000 172 1.2855 -0.00000 173 1.3411 -0.00000 174 1.3690 -0.00000 175 1.4048 -0.00000 176 1.4119 -0.00000 177 1.7563 -0.00000 178 1.7779 -0.00000 179 1.8034 -0.00000 180 1.8240 -0.00000 181 2.1438 -0.00000 182 2.1523 -0.00000 183 2.1863 -0.00000 184 2.1936 -0.00000 185 2.6679 -0.00000 186 2.6725 -0.00000 187 2.6956 -0.00000 188 2.7355 -0.00000 189 2.7631 -0.00000 190 2.7891 -0.00000 191 2.8957 -0.00000 192 2.9922 -0.00000 193 3.1376 -0.00000 194 3.1574 -0.00000 195 3.1661 -0.00000 196 3.1879 -0.00000 197 3.3328 -0.00000 198 3.3477 -0.00000 199 3.3603 -0.00000 200 3.3926 -0.00000 201 3.7419 -0.00000 202 3.7737 -0.00000 203 3.8107 -0.00000 204 3.8391 -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 19.192 26.780 0.002 0.001 0.000 0.003 0.002 0.000 26.780 37.374 0.002 0.002 0.000 0.004 0.003 0.000 0.002 0.002 4.295 -0.000 -0.000 8.010 -0.001 -0.000 0.001 0.002 -0.000 4.295 -0.000 -0.001 8.010 -0.000 0.000 0.000 -0.000 -0.000 4.295 -0.000 -0.000 8.010 0.003 0.004 8.010 -0.001 -0.000 14.946 -0.001 -0.000 0.002 0.003 -0.001 8.010 -0.000 -0.001 14.947 -0.000 0.000 0.000 -0.000 -0.000 8.010 -0.000 -0.000 14.947 total augmentation occupancy for first ion, spin component: 1 5.537 -2.066 -0.005 0.025 -0.007 0.005 -0.007 0.003 -2.066 0.885 -0.014 -0.030 0.004 0.001 0.006 -0.001 -0.005 -0.014 2.988 0.006 0.004 -0.668 0.003 -0.001 0.025 -0.030 0.006 2.896 0.006 0.003 -0.649 -0.002 -0.007 0.004 0.004 0.006 2.867 -0.001 -0.002 -0.636 0.005 0.001 -0.668 0.003 -0.001 0.158 -0.002 0.000 -0.007 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000 0.003 -0.001 -0.001 -0.002 -0.636 0.000 0.000 0.150 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 30132.72193-35831.63351 29631.92828 94.71624 30.98677 14.49874 Hartree 34532.78084-29463.98335 33557.87584 32.33926 37.40201 28.15827 E(xc) -1328.10118 -1329.49675 -1327.33339 0.29422 -0.13081 -0.21082 Local -68927.20778 61030.27151-67408.91787 -124.90771 -71.91491 -52.43333 n-local 891.96501 904.74496 908.89463 -0.48648 0.61973 2.99041 augment -22.34568 -20.47833 -24.50922 -0.38863 -0.07716 1.20785 Kinetic 4570.26158 4545.57664 4498.99919 -4.15902 4.47654 5.47751 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.3686239 -20.4421713 -18.5058877 -2.5921171 1.3621731 -0.3113664 in kB -4.0895879 -15.5719711 -14.0969931 -1.9745638 1.0376452 -0.2371856 external PRESSURE = -11.2528507 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 ----------------------------------------------------------------------------------------------- -.344E+00 0.146E+03 0.305E+01 0.308E+00 -.146E+03 -.349E+01 0.401E-01 0.578E+00 0.430E+00 -.767E-06 -.610E-03 -.102E-03 0.392E-01 0.883E+02 -.220E+01 -.809E-01 -.885E+02 0.190E+01 0.486E-01 0.181E+00 0.314E+00 -.220E-04 0.341E-03 -.824E-05 -.219E+00 0.147E+03 -.181E+01 0.184E+00 -.147E+03 0.234E+01 0.388E-01 0.419E+00 -.519E+00 0.408E-05 -.550E-03 0.183E-03 0.381E+00 0.927E+02 -.445E+00 -.421E+00 -.923E+02 0.342E+00 0.348E-01 -.367E+00 0.900E-01 0.715E-05 0.207E-03 0.238E-03 0.102E+02 -.353E+02 0.646E+02 -.902E+01 0.359E+02 -.658E+02 -.117E+01 -.337E+00 0.136E+01 -.376E-03 0.359E-02 0.861E-03 0.136E+02 -.355E+02 -.290E+02 -.136E+02 0.343E+02 0.308E+02 0.262E-01 0.125E+01 -.193E+01 0.822E-04 0.284E-02 0.723E-03 0.936E+00 0.329E+02 0.855E+00 -.794E+00 -.320E+02 -.168E+01 -.147E+00 -.905E+00 0.823E+00 -.546E-04 0.594E-03 0.488E-03 -.290E+01 0.213E+03 0.515E+02 0.290E+01 -.212E+03 -.530E+02 0.132E-02 -.107E+01 0.149E+01 0.723E-05 -.883E-03 -.112E-03 0.184E+01 0.339E+02 0.947E+00 -.182E+01 -.330E+02 -.607E-01 -.246E-01 -.904E+00 -.869E+00 0.123E-04 0.917E-03 0.520E-03 -.280E+01 0.215E+03 -.501E+02 0.281E+01 -.214E+03 0.515E+02 -.942E-02 -.129E+01 -.146E+01 0.125E-04 -.101E-02 -.105E-03 -.574E+01 -.352E+03 0.308E+02 0.627E+01 0.353E+03 -.285E+02 0.772E-01 -.395E+00 -.282E+01 0.583E-02 0.658E-02 0.510E-02 -.445E+00 0.146E+03 0.251E+01 0.408E+00 -.146E+03 -.287E+01 0.394E-01 0.152E+00 0.354E+00 -.111E-04 -.379E-03 -.167E-03 -.599E+00 0.914E+02 0.105E+01 0.490E+00 -.909E+02 -.977E+00 0.116E+00 -.462E+00 -.587E-01 -.165E-04 -.145E-03 -.795E-04 -.183E+00 0.143E+03 -.441E+01 0.158E+00 -.144E+03 0.458E+01 0.280E-01 0.488E+00 -.157E+00 0.416E-05 -.435E-03 0.830E-04 0.186E+00 0.847E+02 0.190E+01 -.199E+00 -.850E+02 -.146E+01 0.810E-02 0.355E+00 -.451E+00 0.813E-05 -.125E-04 -.189E-03 -.103E+01 -.338E+02 0.357E+02 0.109E+01 0.328E+02 -.368E+02 -.122E+00 0.106E+01 0.107E+01 -.281E-03 0.266E-02 0.370E-03 0.613E+01 -.108E+02 -.309E+02 -.615E+01 0.114E+02 0.326E+02 0.416E-01 0.725E+00 -.216E+01 0.265E-03 0.305E-02 -.183E-02 0.132E+01 0.319E+02 0.114E+01 -.119E+01 -.310E+02 -.169E+01 -.138E+00 -.865E+00 0.530E+00 -.108E-03 0.161E-02 -.233E-03 -.284E+01 0.217E+03 0.507E+02 0.286E+01 -.215E+03 -.522E+02 -.142E-01 -.136E+01 0.150E+01 0.840E-05 -.104E-02 0.985E-04 0.161E+01 0.281E+02 -.407E+01 -.168E+01 -.275E+02 0.438E+01 0.569E-01 -.703E+00 -.367E+00 0.680E-04 0.128E-02 -.813E-03 -.286E+01 0.214E+03 -.523E+02 0.286E+01 -.213E+03 0.540E+02 0.128E-02 -.106E+01 -.163E+01 0.899E-05 -.914E-03 0.122E-03 -.779E-01 0.146E+03 0.306E+01 0.787E-01 -.146E+03 -.351E+01 0.175E-03 0.549E+00 0.442E+00 -.208E-05 -.609E-03 -.990E-04 0.756E-01 0.902E+02 -.165E+01 -.104E-01 -.904E+02 0.141E+01 -.737E-01 0.174E+00 0.248E+00 0.190E-04 0.336E-03 -.628E-05 -.321E+00 0.146E+03 -.205E+01 0.297E+00 -.146E+03 0.252E+01 0.270E-01 0.478E+00 -.445E+00 -.346E-05 -.543E-03 0.187E-03 -.443E+00 0.923E+02 0.508E+00 0.467E+00 -.917E+02 -.494E+00 -.193E-01 -.549E+00 -.108E-01 -.654E-05 0.225E-03 0.261E-03 -.121E+02 0.185E+01 0.593E+02 0.120E+02 -.136E+01 -.609E+02 0.164E+00 0.537E-01 0.192E+01 0.393E-03 0.401E-02 0.112E-02 -.807E+01 -.503E+02 -.373E+02 0.788E+01 0.490E+02 0.390E+02 0.199E+00 0.119E+01 -.188E+01 -.129E-03 0.348E-02 0.969E-03 -.683E+00 0.355E+02 0.593E+00 0.584E+00 -.344E+02 -.158E+01 0.104E+00 -.107E+01 0.986E+00 0.502E-04 0.634E-03 0.471E-03 -.278E+01 0.214E+03 0.513E+02 0.276E+01 -.213E+03 -.528E+02 0.215E-01 -.112E+01 0.148E+01 0.962E-05 -.875E-03 -.120E-03 -.119E+01 0.287E+02 -.244E+01 0.131E+01 -.282E+02 0.308E+01 -.961E-01 -.537E+00 -.684E+00 -.162E-04 0.109E-02 0.540E-03 -.273E+01 0.214E+03 -.502E+02 0.274E+01 -.213E+03 0.517E+02 -.543E-02 -.123E+01 -.147E+01 0.524E-05 -.101E-02 -.102E-03 -.975E-01 0.147E+03 0.245E+01 0.812E-01 -.147E+03 -.281E+01 0.198E-01 0.189E+00 0.349E+00 0.823E-05 -.383E-03 -.169E-03 0.446E+00 0.913E+02 0.109E+01 -.355E+00 -.910E+02 -.101E+01 -.933E-01 -.370E+00 -.591E-01 0.127E-04 -.126E-03 -.797E-04 -.254E+00 0.145E+03 -.377E+01 0.240E+00 -.145E+03 0.404E+01 0.153E-01 0.373E+00 -.254E+00 -.270E-05 -.430E-03 0.763E-04 -.117E+00 0.865E+02 0.211E+01 0.166E+00 -.868E+02 -.162E+01 -.474E-01 0.344E+00 -.493E+00 -.634E-05 0.269E-04 -.191E-03 0.726E+01 -.279E+02 0.353E+02 -.753E+01 0.268E+02 -.362E+02 0.310E+00 0.115E+01 0.934E+00 0.297E-03 0.291E-02 0.229E-03 -.718E+01 0.203E+01 -.492E+02 0.722E+01 -.206E+01 0.513E+02 -.324E-01 0.164E-01 -.211E+01 -.336E-03 0.388E-02 -.207E-02 -.815E+00 0.370E+02 -.831E+00 0.794E+00 -.363E+02 0.292E+00 0.274E-01 -.673E+00 0.542E+00 0.988E-04 0.170E-02 -.196E-03 -.284E+01 0.216E+03 0.507E+02 0.285E+01 -.215E+03 -.522E+02 -.593E-02 -.136E+01 0.151E+01 0.101E-04 -.104E-02 0.921E-04 -.189E+01 0.315E+02 -.220E+01 0.185E+01 -.310E+02 0.239E+01 0.537E-01 -.503E+00 -.163E+00 -.635E-04 0.145E-02 -.779E-03 -.286E+01 0.215E+03 -.522E+02 0.287E+01 -.214E+03 0.538E+02 0.527E-03 -.110E+01 -.156E+01 0.409E-05 -.896E-03 0.137E-03 0.303E+01 -.364E+03 -.347E+02 -.606E+01 0.366E+03 0.331E+02 0.279E+01 -.130E+01 0.146E+01 -.511E-02 0.642E-02 -.641E-02 -.327E+01 -.161E+03 0.709E+01 -.177E+01 0.157E+03 0.140E+02 0.566E+01 0.396E+01 -.217E+02 0.247E-02 0.108E-01 0.223E-02 0.316E+01 -.440E+03 -.476E+00 0.190E+02 0.460E+03 0.708E+01 -.222E+02 -.210E+02 -.659E+01 0.198E-03 0.504E-02 0.138E-02 0.258E+02 0.630E+03 0.501E+02 -.494E+02 -.651E+03 -.566E+02 0.236E+02 0.212E+02 0.650E+01 0.107E-03 -.155E-02 -.788E-04 0.262E+02 0.630E+03 -.497E+02 -.501E+02 -.651E+03 0.563E+02 0.239E+02 0.210E+02 -.655E+01 0.923E-04 -.223E-02 -.346E-03 -.665E+01 -.431E+03 0.823E+01 0.282E+02 0.453E+03 -.146E+02 -.216E+02 -.218E+02 0.639E+01 0.267E-03 0.615E-02 0.759E-03 0.838E+01 -.383E+03 -.132E+03 -.220E+01 0.392E+03 0.154E+03 -.610E+01 -.105E+02 -.210E+02 0.164E-02 0.837E-02 -.373E-02 0.263E+02 0.629E+03 0.507E+02 -.502E+02 -.650E+03 -.571E+02 0.239E+02 0.209E+02 0.638E+01 0.824E-04 -.218E-02 0.342E-03 0.260E+02 0.622E+03 -.503E+02 -.498E+02 -.643E+03 0.561E+02 0.238E+02 0.202E+02 -.574E+01 0.941E-04 -.150E-02 0.760E-04 0.370E+02 -.287E+03 0.331E+02 -.605E+02 0.284E+03 -.922E+01 0.236E+02 0.282E+01 -.240E+02 -.147E-02 0.759E-02 0.531E-03 -.463E+02 -.442E+03 -.141E+02 0.687E+02 0.462E+03 0.187E+02 -.224E+02 -.201E+02 -.448E+01 -.457E-03 0.570E-02 0.200E-02 0.259E+02 0.629E+03 0.500E+02 -.496E+02 -.650E+03 -.564E+02 0.237E+02 0.211E+02 0.638E+01 0.862E-04 -.154E-02 -.723E-04 0.261E+02 0.628E+03 -.496E+02 -.499E+02 -.649E+03 0.561E+02 0.238E+02 0.209E+02 -.648E+01 0.725E-04 -.225E-02 -.348E-03 -.394E+02 -.453E+03 0.732E+01 0.607E+02 0.475E+03 -.141E+02 -.213E+02 -.222E+02 0.680E+01 -.632E-03 0.571E-02 0.109E-02 -.101E+02 -.208E+03 -.222E+02 0.849E+01 0.204E+03 0.455E+01 0.174E+01 0.337E+01 0.178E+02 -.233E-02 0.118E-01 -.500E-02 0.262E+02 0.630E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 0.639E-04 -.217E-02 0.344E-03 0.261E+02 0.625E+03 -.506E+02 -.498E+02 -.646E+03 0.565E+02 0.237E+02 0.206E+02 -.591E+01 0.680E-04 -.150E-02 0.789E-04 0.405E+02 -.874E+02 0.310E+02 -.455E+02 0.884E+02 -.354E+02 0.509E+01 -.104E+01 0.443E+01 -.465E-04 0.819E-03 0.188E-03 -.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.811E+00 -.468E+01 0.638E-04 -.262E-03 0.414E-04 -.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.865E+00 0.471E+01 0.726E-04 -.390E-03 -.701E-04 0.395E+02 -.850E+02 -.280E+02 -.444E+02 0.860E+02 0.323E+02 0.493E+01 -.101E+01 -.430E+01 0.216E-04 0.896E-03 0.239E-03 0.164E+02 -.110E+03 0.185E+02 -.173E+02 0.115E+03 -.248E+02 0.922E+00 -.510E+01 0.596E+01 0.475E-03 0.159E-02 -.809E-03 -.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.877E+00 -.470E+01 0.595E-04 -.385E-03 0.630E-04 -.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.905E+00 0.464E+01 0.521E-04 -.261E-03 -.286E-04 -.279E+02 -.120E+03 0.231E+02 0.327E+02 0.127E+03 -.234E+02 -.497E+01 -.616E+01 0.174E+00 -.693E-04 0.120E-02 0.148E-03 0.374E+02 -.841E+02 0.292E+02 -.425E+02 0.850E+02 -.334E+02 0.513E+01 -.966E+00 0.429E+01 -.113E-04 0.913E-03 0.256E-03 -.414E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.826E+00 -.469E+01 0.693E-04 -.267E-03 0.450E-04 -.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.879E+00 0.470E+01 0.711E-04 -.390E-03 -.728E-04 0.327E+02 -.843E+02 -.322E+02 -.375E+02 0.852E+02 0.365E+02 0.482E+01 -.918E+00 -.438E+01 -.169E-03 0.876E-03 0.274E-03 -.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.858E+00 -.470E+01 0.663E-04 -.389E-03 0.680E-04 -.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.850E+00 0.465E+01 0.661E-04 -.262E-03 -.474E-04 -.130E+01 -.510E+02 0.111E+02 0.186E+01 0.411E+02 -.128E+02 -.489E+00 0.829E+01 0.146E+01 0.186E-03 -.242E-02 -.185E-03 0.328E+02 -.573E+03 -.712E+02 -.380E+02 0.588E+03 0.715E+02 0.496E+01 -.148E+02 -.253E+00 0.209E-02 0.134E-02 -.165E-02 -.210E+03 -.813E+03 -.677E+02 0.255E+03 0.828E+03 0.602E+02 -.451E+02 -.156E+02 0.747E+01 -.678E-02 0.473E-02 -.526E-02 0.113E+03 -.833E+03 0.349E+03 -.125E+03 0.851E+03 -.388E+03 0.117E+02 -.184E+02 0.393E+02 0.512E-02 0.352E-02 0.719E-02 0.504E+02 -.802E+03 -.331E+03 -.638E+02 0.818E+03 0.374E+03 0.135E+02 -.161E+02 -.433E+02 -.290E-02 0.478E-02 -.996E-02 0.192E+03 -.759E+03 -.239E+02 -.221E+03 0.769E+03 0.340E+02 0.285E+02 -.104E+02 -.100E+02 0.736E-02 0.686E-02 0.219E-02 0.212E+02 -.848E+03 -.400E+02 -.244E+02 0.900E+03 0.489E+02 0.304E+01 -.495E+02 -.852E+01 0.565E-03 -.947E-02 -.120E-02 -.235E+03 -.744E+03 0.252E+03 0.259E+03 0.754E+03 -.263E+03 -.243E+02 -.107E+02 0.109E+02 -.427E-02 0.618E-02 0.146E-01 ----------------------------------------------------------------------------------------------- -.952E+02 0.641E+02 0.465E+02 0.114E-12 -.682E-12 -.227E-12 0.953E+02 -.642E+02 -.464E+02 0.312E-02 0.103E+00 0.428E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50873 7.79767 0.67752 0.003346 0.001477 -0.008867 6.51354 9.75914 4.81518 0.006018 -0.010951 0.011782 0.76080 7.79041 2.08494 0.002769 -0.001649 0.015656 0.76261 9.71461 3.44214 -0.006495 0.003111 -0.014186 6.58953 13.74283 4.74884 0.008315 0.187910 0.202357 0.78863 13.61604 3.31047 -0.000466 0.044706 -0.087117 6.49140 11.62803 0.72155 -0.005898 -0.010275 0.000924 6.48090 5.82424 4.79200 0.002420 -0.001744 0.012750 0.76083 11.61541 2.08073 -0.002228 0.012157 0.016750 0.73158 5.80447 3.39997 0.001058 -0.001653 -0.013925 2.62584 16.66616 5.64444 0.614225 0.561035 -0.549417 6.51337 7.80617 6.12383 0.001594 -0.005267 -0.009724 6.50855 9.74091 10.17577 0.005525 0.006729 0.015640 0.76323 7.83754 7.52748 0.002991 -0.001419 0.011340 0.77075 9.82788 8.81135 -0.005535 -0.018004 -0.006288 6.53067 13.61249 10.29890 -0.061719 0.017171 0.040528 0.79076 13.70222 8.91460 0.020911 1.400636 -0.426830 6.52343 11.76163 6.07301 -0.010359 0.007799 -0.020768 6.48082 5.80488 10.21405 0.000390 -0.000305 0.012628 0.77379 11.80833 7.48307 -0.004319 -0.115294 -0.054847 0.73476 5.83468 8.83222 0.002511 0.003464 -0.013822 2.67762 7.79849 0.67914 0.000098 -0.000760 -0.009358 2.68295 9.74247 4.80554 -0.009430 0.005171 0.005622 4.59370 7.80370 2.08475 0.002112 0.001160 0.015869 4.60165 9.72995 3.44449 0.004259 -0.006012 0.002665 2.68169 13.66300 4.70392 0.056117 0.541112 0.283496 4.64895 13.72755 3.39488 0.012028 -0.029220 -0.179673 2.71143 11.62205 0.74525 0.004433 0.010257 -0.002748 2.64636 5.81488 4.79052 0.002151 0.001029 0.011649 4.61195 11.68598 2.16484 0.019864 -0.058075 -0.038256 4.56422 5.81634 3.40255 0.001064 0.001555 -0.011301 2.67357 7.79539 6.12165 0.002523 0.003265 -0.015605 2.69195 9.74437 10.18232 -0.003011 0.007745 0.020723 4.59270 7.81666 7.51458 0.000334 0.002603 0.015631 4.59941 9.79512 8.80026 0.000232 -0.001124 -0.005144 2.70814 13.60207 10.32636 0.031718 0.047544 0.022629 4.60335 13.70639 8.88509 0.001653 -0.011793 0.023924 2.69255 11.72890 6.07982 0.005942 0.057786 0.001103 2.65052 5.80566 10.21580 0.000942 -0.002588 0.013646 4.60803 11.77457 7.48515 0.010358 0.008327 0.023421 4.56487 5.82404 8.82936 0.003179 -0.000698 -0.015072 4.57849 16.75114 8.05845 -0.245395 0.155029 -0.087082 2.54071 14.97309 5.71283 0.623989 0.331582 -0.623721 0.86679 14.93293 2.26457 -0.018670 -0.063992 0.020423 2.56433 4.50914 5.85651 0.002628 0.002960 -0.004061 0.64653 4.49381 2.34032 0.000229 -0.002211 0.001096 2.78476 14.93096 0.50519 -0.024116 -0.057743 -0.017787 0.84926 15.28274 8.42773 0.078229 -1.145001 0.869343 2.56449 4.50098 0.44495 0.000122 -0.001691 -0.002692 0.65013 4.55397 7.73740 -0.001821 -0.000176 0.000632 6.66297 14.98911 5.83114 0.005855 -0.174994 -0.134540 4.72899 14.97188 2.26396 -0.087428 -0.031278 0.141150 6.39405 4.52175 5.86150 0.001729 -0.002015 -0.005335 4.48149 4.50798 2.33976 0.002025 0.000071 0.003466 6.60611 14.94641 0.47257 -0.014632 -0.043686 -0.021435 4.55716 15.11207 8.04699 0.085009 -0.255146 0.092925 6.39621 4.50047 0.44332 0.000402 -0.001440 -0.001739 4.47945 4.53716 7.74173 0.000657 -0.002364 0.001987 0.09935 15.04993 1.61681 0.020309 -0.011993 0.030350 7.15402 4.43909 6.51392 0.000940 0.002214 -0.000901 1.40510 4.40436 1.68866 0.001233 0.000465 0.000269 2.01567 15.04536 1.15940 0.028808 -0.006697 -0.031380 0.73062 15.88921 7.66612 0.044874 -0.146116 -0.302437 7.15462 4.40921 1.09520 0.001740 -0.000948 -0.001161 1.41254 4.45757 7.08934 0.001885 0.000242 0.000004 7.29784 15.74114 5.78371 -0.083655 -0.050310 -0.131465 3.94580 15.07903 1.62953 0.036959 -0.027571 0.069257 3.32289 4.42485 6.50996 0.002137 0.002230 -0.002730 5.23998 4.41649 1.68813 0.000775 0.001042 -0.000274 5.84855 15.04817 1.14333 0.013438 0.003864 -0.021871 3.32331 4.41232 1.09653 0.000176 0.001529 0.000480 5.24065 4.44855 7.09105 0.001063 -0.001597 0.000544 3.39303 19.03611 7.01322 0.066080 -1.674044 -0.193486 3.46233 17.42309 6.96603 -0.309922 -0.358985 0.051883 6.07690 17.21827 7.81610 0.080331 0.055311 -0.048448 2.14727 17.26482 4.20880 -0.323398 -0.379296 0.296078 4.15474 17.23400 9.51472 0.044826 -0.012310 0.242120 1.07018 16.81525 6.30217 -0.274761 0.161355 0.107344 3.33859 19.95580 7.17026 -0.117944 2.140320 0.292020 4.30407 17.12500 5.06448 -0.366328 -1.063530 0.113388 ----------------------------------------------------------------------------------- total drift: 0.072966 0.024864 0.083156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.3616530012 eV energy without entropy= -445.2984827242 energy(sigma->0) = -445.34059624 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.929 0.061 1.714 3 0.724 0.925 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.703 0.920 0.166 1.789 6 0.710 0.928 0.152 1.790 7 0.726 0.939 0.059 1.724 8 0.707 0.914 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.596 0.877 0.440 1.914 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.723 0.917 0.059 1.700 16 0.715 0.911 0.152 1.779 17 0.705 0.892 0.167 1.765 18 0.727 0.918 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.917 0.055 1.698 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.062 1.715 24 0.724 0.924 0.057 1.705 25 0.723 0.934 0.063 1.719 26 0.705 0.917 0.165 1.787 27 0.711 0.911 0.149 1.771 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.728 0.928 0.058 1.714 31 0.706 0.915 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.715 0.912 0.153 1.780 37 0.706 0.904 0.170 1.780 38 0.726 0.922 0.056 1.704 39 0.706 0.917 0.149 1.773 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.630 0.963 0.495 2.088 43 1.243 2.937 0.005 4.186 44 1.247 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.234 2.956 0.007 4.197 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.943 0.009 4.195 52 1.246 2.936 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.190 56 1.237 2.972 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.140 0.006 0.000 0.147 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.009 0.001 0.154 74 1.023 2.043 0.007 3.073 75 1.474 3.751 0.006 5.232 76 1.474 3.746 0.005 5.225 77 1.475 3.749 0.006 5.230 78 1.470 3.755 0.004 5.229 79 1.470 3.766 0.008 5.244 80 1.486 3.667 0.003 5.157 -------------------------------------------------- tot 61.82 110.28 4.98 177.08 total amount of memory used by VASP MPI-rank0 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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): 842.179 User time (sec): 840.367 System time (sec): 1.812 Elapsed time (sec): 842.206 Maximum memory used (kb): 1578596. Average memory used (kb): N/A Minor page faults: 174644 Major page faults: 0 Voluntary context switches: 8992