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 21:24:01 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 2.37 3 2.37 24 2.38 19 2.39 2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38 6 0.101 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35 7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.098 0.459 0.191- 4 2.34 6 2.35 28 2.35 7 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.332 0.655 0.516- 76 1.59 43 1.59 78 1.61 74 1.77 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.37 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37 16 0.852 0.539 0.946- 55 1.69 17 2.34 37 2.35 7 2.37 17 0.106 0.541 0.827- 48 1.68 36 2.34 16 2.34 20 2.40 18 0.850 0.463 0.564- 20 2.37 2 2.37 40 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39 20 0.099 0.466 0.693- 38 2.36 18 2.37 15 2.37 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 3 2.37 24 2.38 39 2.38 23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.35 38 2.36 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.39 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.353 0.537 0.430- 43 1.69 6 2.35 27 2.36 38 2.38 27 0.608 0.538 0.309- 52 1.69 5 2.35 26 2.36 30 2.36 28 0.351 0.458 0.068- 33 2.34 36 2.35 30 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.603 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37 36 0.353 0.536 0.953- 47 1.69 17 2.34 37 2.34 28 2.35 37 0.599 0.539 0.824- 56 1.68 36 2.34 16 2.35 40 2.38 38 0.348 0.463 0.565- 23 2.36 20 2.36 40 2.37 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 38 2.37 18 2.37 35 2.37 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.607 0.658 0.736- 77 1.59 56 1.60 75 1.61 74 1.77 43 0.345 0.592 0.517- 11 1.59 26 1.69 44 0.110 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.01 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.69 48 0.134 0.600 0.756- 63 0.97 17 1.68 49 0.334 0.177 0.041- 71 1.01 39 1.69 50 0.085 0.179 0.715- 65 1.01 21 1.69 51 0.851 0.593 0.529- 66 0.97 5 1.68 52 0.613 0.591 0.214- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.01 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.591 0.595 0.741- 42 1.60 37 1.68 57 0.834 0.177 0.041- 64 1.01 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.174 0.156- 46 1.01 62 0.263 0.594 0.106- 47 1.01 63 0.031 0.620 0.733- 48 0.97 64 0.933 0.174 0.101- 57 1.01 65 0.184 0.175 0.654- 50 1.01 66 0.937 0.621 0.515- 51 0.97 67 0.513 0.593 0.153- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.01 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.01 72 0.684 0.175 0.655- 58 1.01 73 0.414 0.757 0.669- 79 0.93 74 0.488 0.686 0.612- 80 1.43 11 1.77 42 1.77 75 0.805 0.677 0.716- 42 1.61 76 0.347 0.681 0.383- 11 1.59 77 0.538 0.686 0.858- 42 1.59 78 0.139 0.671 0.561- 11 1.61 79 0.409 0.793 0.686- 73 0.93 80 0.617 0.711 0.536- 74 1.43 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) 0.848825900 0.307552220 0.063441610 0.849370070 0.385214680 0.444343970 0.098770490 0.307384290 0.192750890 0.098612420 0.383640150 0.318092970 0.854916810 0.539807680 0.436590030 0.101128620 0.536809800 0.307403360 0.850294450 0.459478910 0.062940650 0.845161010 0.229636600 0.441996410 0.098148680 0.458579660 0.191260800 0.095060460 0.228914680 0.314206360 0.332401030 0.654898080 0.515742010 0.849271070 0.307915420 0.565100660 0.849611630 0.384079540 0.938303790 0.099452530 0.308829670 0.693588160 0.099564380 0.386952520 0.812540750 0.852203140 0.538637830 0.946335030 0.106072360 0.541061210 0.826825970 0.850390240 0.463488060 0.564040360 0.845102340 0.228889720 0.942449340 0.099004060 0.465533100 0.693340510 0.095349180 0.229887530 0.815009420 0.348740450 0.307435790 0.063440110 0.348797750 0.385303750 0.443689760 0.598769250 0.307623730 0.192956030 0.599655360 0.383992840 0.318423800 0.353097000 0.536666930 0.430487760 0.607570740 0.537570870 0.308591690 0.351080790 0.457940590 0.068189170 0.345031930 0.229639290 0.441877910 0.603083640 0.458897250 0.191647080 0.595057220 0.229068240 0.314359530 0.348716170 0.308022690 0.564338120 0.349159910 0.383909380 0.938794450 0.598618400 0.308348940 0.692949060 0.599191940 0.386178840 0.812923920 0.353412930 0.536218760 0.952608380 0.598817520 0.539253550 0.823910880 0.348269140 0.462597430 0.565075590 0.345155130 0.228842060 0.942586670 0.599512780 0.464231980 0.691790330 0.595002220 0.229662480 0.814893990 0.606584180 0.658365370 0.736161780 0.345259620 0.592205910 0.516586000 0.110487270 0.590121390 0.213338160 0.334475500 0.178151470 0.540750630 0.084192330 0.177073560 0.216268640 0.363917740 0.589242420 0.046983660 0.134373880 0.599662320 0.756242320 0.334341970 0.177128180 0.040827170 0.084600570 0.178845160 0.714834810 0.850824170 0.593310670 0.528553890 0.612825610 0.590689000 0.214031470 0.834361960 0.178205820 0.541031840 0.584437960 0.177282430 0.216254450 0.860099380 0.590722610 0.043893090 0.590735870 0.595244330 0.740973100 0.834301990 0.177153660 0.040679260 0.584462300 0.178539270 0.714997440 0.011925100 0.593198730 0.151729100 0.933378250 0.175140850 0.601573370 0.182974630 0.173733040 0.155745120 0.263089390 0.593725320 0.106221380 0.030609360 0.619520160 0.733199750 0.933116460 0.173831320 0.101204760 0.183744190 0.175488000 0.654445260 0.936807860 0.621044750 0.514980010 0.512876670 0.593341880 0.152899080 0.433496430 0.174916610 0.601202390 0.683229020 0.173995300 0.155714730 0.761144860 0.593929190 0.105416070 0.433116110 0.173864710 0.101384330 0.683574030 0.175311090 0.654543740 0.414300600 0.757342430 0.669135230 0.487623050 0.686006430 0.611906250 0.804910680 0.677198820 0.716409960 0.347425080 0.680841350 0.382770830 0.537591370 0.686044650 0.858471420 0.139437080 0.671478440 0.560937680 0.409319030 0.793390470 0.685728410 0.616619820 0.710550470 0.536387450 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) 0.84882590 0.30755222 0.06344161 0.84937007 0.38521468 0.44434397 0.09877049 0.30738429 0.19275089 0.09861242 0.38364015 0.31809297 0.85491681 0.53980768 0.43659003 0.10112862 0.53680980 0.30740336 0.85029445 0.45947891 0.06294065 0.84516101 0.22963660 0.44199641 0.09814868 0.45857966 0.19126080 0.09506046 0.22891468 0.31420636 0.33240103 0.65489808 0.51574201 0.84927107 0.30791542 0.56510066 0.84961163 0.38407954 0.93830379 0.09945253 0.30882967 0.69358816 0.09956438 0.38695252 0.81254075 0.85220314 0.53863783 0.94633503 0.10607236 0.54106121 0.82682597 0.85039024 0.46348806 0.56404036 0.84510234 0.22888972 0.94244934 0.09900406 0.46553310 0.69334051 0.09534918 0.22988753 0.81500942 0.34874045 0.30743579 0.06344011 0.34879775 0.38530375 0.44368976 0.59876925 0.30762373 0.19295603 0.59965536 0.38399284 0.31842380 0.35309700 0.53666693 0.43048776 0.60757074 0.53757087 0.30859169 0.35108079 0.45794059 0.06818917 0.34503193 0.22963929 0.44187791 0.60308364 0.45889725 0.19164708 0.59505722 0.22906824 0.31435953 0.34871617 0.30802269 0.56433812 0.34915991 0.38390938 0.93879445 0.59861840 0.30834894 0.69294906 0.59919194 0.38617884 0.81292392 0.35341293 0.53621876 0.95260838 0.59881752 0.53925355 0.82391088 0.34826914 0.46259743 0.56507559 0.34515513 0.22884206 0.94258667 0.59951278 0.46423198 0.69179033 0.59500222 0.22966248 0.81489399 0.60658418 0.65836537 0.73616178 0.34525962 0.59220591 0.51658600 0.11048727 0.59012139 0.21333816 0.33447550 0.17815147 0.54075063 0.08419233 0.17707356 0.21626864 0.36391774 0.58924242 0.04698366 0.13437388 0.59966232 0.75624232 0.33434197 0.17712818 0.04082717 0.08460057 0.17884516 0.71483481 0.85082417 0.59331067 0.52855389 0.61282561 0.59068900 0.21403147 0.83436196 0.17820582 0.54103184 0.58443796 0.17728243 0.21625445 0.86009938 0.59072261 0.04389309 0.59073587 0.59524433 0.74097310 0.83430199 0.17715366 0.04067926 0.58446230 0.17853927 0.71499744 0.01192510 0.59319873 0.15172910 0.93337825 0.17514085 0.60157337 0.18297463 0.17373304 0.15574512 0.26308939 0.59372532 0.10622138 0.03060936 0.61952016 0.73319975 0.93311646 0.17383132 0.10120476 0.18374419 0.17548800 0.65444526 0.93680786 0.62104475 0.51498001 0.51287667 0.59334188 0.15289908 0.43349643 0.17491661 0.60120239 0.68322902 0.17399530 0.15571473 0.76114486 0.59392919 0.10541607 0.43311611 0.17386471 0.10138433 0.68357403 0.17531109 0.65454374 0.41430060 0.75734243 0.66913523 0.48762305 0.68600643 0.61190625 0.80491068 0.67719882 0.71640996 0.34742508 0.68084135 0.38277083 0.53759137 0.68604465 0.85847142 0.13943708 0.67147844 0.56093768 0.40931903 0.79339047 0.68572841 0.61661982 0.71055047 0.53638745 position of ions in cartesian coordinates (Angst): 6.50463775 7.78912903 0.68753322 6.50880778 9.75602403 4.81547113 0.75688814 7.78487601 2.08889151 0.75567684 9.71614717 3.44725622 6.55131301 13.67127727 4.73143967 0.77495873 13.59535236 3.33141014 6.51589140 11.63685477 0.68210419 6.47655334 5.81582246 4.79003001 0.75212315 11.61408019 2.07274302 0.72845781 5.79753897 3.40513602 2.54722233 16.58607975 5.58923026 6.50804914 7.79832751 6.12414278 6.51065888 9.72727525 10.16864213 0.76211468 7.82148199 7.51659522 0.76297180 9.80003691 8.80571537 6.53051788 13.64164941 10.25567877 0.81284310 13.70302442 8.96052801 6.51662545 11.73839131 6.11265203 6.47610374 5.79690683 10.21356853 0.75867801 11.79018440 7.51391138 0.73067030 5.82217756 8.83246899 2.67243294 7.78618030 0.68751697 2.67287204 9.75827983 4.80838129 4.58842864 7.79094011 2.09111467 4.59521899 9.72507946 3.45084151 2.70581762 13.59173400 4.66530778 4.65587534 13.61462737 3.34428838 2.69036720 11.59789497 0.73898376 2.64401418 5.81589059 4.78874580 4.62149024 11.62212353 2.07692923 4.55998298 5.80142806 3.40679596 2.67224688 7.80104425 6.11587893 2.67564731 9.72296574 10.17395954 4.58727266 7.80930692 7.50966913 4.59166776 9.78044254 8.80986788 2.70823862 13.58038356 10.32366469 4.58879854 13.65724326 8.92893642 2.66882125 11.71583503 6.12387109 2.64495828 5.79569978 10.21505682 4.59412638 11.75723197 7.49711167 4.55956151 5.81647790 8.83121804 4.64831523 16.67389303 7.97797661 2.64575899 14.99832532 5.59837679 0.84667500 14.94553235 2.31200111 2.56311920 4.51189976 5.86025517 0.64517424 4.48460040 2.34375948 2.78873803 14.92327138 0.50917414 1.02972048 15.18716785 8.19559464 2.56209595 4.48598371 0.44245466 0.64830263 4.52946829 7.74685069 6.51995070 15.02630469 5.72807593 4.69614393 14.95990775 2.31951469 6.39379914 4.51327624 5.86330272 4.47860653 4.48989028 2.34360570 6.59102756 14.96075897 0.47568083 4.52686805 15.07527695 8.03011814 6.39333958 4.48662902 0.44085172 4.47879305 4.52172126 7.74861316 0.09138323 15.02346968 1.64432771 7.15257087 4.43565220 6.51940702 1.40215289 4.39999772 1.68785036 2.01608030 15.03680620 1.15114871 0.23456259 15.69009148 7.94587632 7.15056474 4.40248678 1.09678230 1.40805010 4.44444419 7.09239344 7.17885231 15.72870355 5.58097226 3.93022521 15.02709512 1.65700708 3.32192649 4.42997305 6.51538661 5.23565230 4.40663977 1.68752101 5.83272918 15.04196945 1.14242136 3.31901206 4.40333242 1.09872834 5.23829615 4.43996373 7.09346069 3.17482693 19.18060585 7.25159246 3.73670419 17.37393605 6.63138713 6.16811103 17.15087276 7.76392100 2.66235313 17.24312420 4.14818701 4.11961643 17.37490401 9.30347798 1.06852029 17.00599727 6.07902748 3.13665266 20.09356572 7.43141707 4.72521934 17.99554331 5.81297026 -------------------------------------------------------------------------------------------------------- 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 810196. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9181. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2339 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2100462E+04 (-0.1160539E+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 = 23156.13788360 -Hartree energ DENC = -37331.44392735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.37577866 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02205809 eigenvalues EBANDS = -534.67255902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.46247068 eV energy without entropy = 2100.48452877 energy(sigma->0) = 2100.46982338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2238826E+04 (-0.2150241E+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 = 23156.13788360 -Hartree energ DENC = -37331.44392735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.37577866 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00313566 eigenvalues EBANDS = -2773.52355514 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.36333169 eV energy without entropy = -138.36646735 energy(sigma->0) = -138.36437691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3240822E+03 (-0.3208257E+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 = 23156.13788360 -Hartree energ DENC = -37331.44392735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.37577866 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00313553 eigenvalues EBANDS = -3097.60577344 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.44555012 eV energy without entropy = -462.44868565 energy(sigma->0) = -462.44659529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1244126E+02 (-0.1237652E+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 = 23156.13788360 -Hartree energ DENC = -37331.44392735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.37577866 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00339449 eigenvalues EBANDS = -3110.04729357 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.88681128 eV energy without entropy = -474.89020577 energy(sigma->0) = -474.88794278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.4815134E+00 (-0.4808882E+00) number of electron 326.0000156 magnetization augmentation part 11.8397776 magnetization Broyden mixing: rms(total) = 0.42139E+01 rms(broyden)= 0.42098E+01 rms(prec ) = 0.43683E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37331.44392735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.37577866 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00340625 eigenvalues EBANDS = -3110.52881876 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.36832472 eV energy without entropy = -475.37173097 energy(sigma->0) = -475.36946014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2930047E+02 (-0.1264023E+02) number of electron 326.0000140 magnetization augmentation part 9.4982579 magnetization Broyden mixing: rms(total) = 0.24914E+01 rms(broyden)= 0.24905E+01 rms(prec ) = 0.25178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0655 1.0655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37725.47251760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.30698123 PAW double counting = 19900.30886859 -19230.88835131 entropy T*S EENTRO = 0.00378666 eigenvalues EBANDS = -2706.34637770 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.06785233 eV energy without entropy = -446.07163899 energy(sigma->0) = -446.06911455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1476784E+00 (-0.1561481E+01) number of electron 326.0000138 magnetization augmentation part 8.9418499 magnetization Broyden mixing: rms(total) = 0.10521E+01 rms(broyden)= 0.10519E+01 rms(prec ) = 0.10770E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 1.1940 1.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37793.53993583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.13610576 PAW double counting = 28254.79320823 -27585.43984001 entropy T*S EENTRO = 0.00327001 eigenvalues EBANDS = -2644.18809670 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.21553075 eV energy without entropy = -446.21880076 energy(sigma->0) = -446.21662075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.4958564E+00 (-0.1803496E+00) number of electron 326.0000139 magnetization augmentation part 9.1614321 magnetization Broyden mixing: rms(total) = 0.45074E+00 rms(broyden)= 0.45070E+00 rms(prec ) = 0.46404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 1.0381 1.0381 2.3425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37809.22322593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.11079031 PAW double counting = 31619.78622590 -30950.20883985 entropy T*S EENTRO = 0.00314749 eigenvalues EBANDS = -2630.20753009 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71967437 eV energy without entropy = -445.72282185 energy(sigma->0) = -445.72072353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.4569495E-01 (-0.5148692E-01) number of electron 326.0000139 magnetization augmentation part 9.2153296 magnetization Broyden mixing: rms(total) = 0.84391E-01 rms(broyden)= 0.84364E-01 rms(prec ) = 0.89460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4425 2.5024 1.0926 1.0926 1.0826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37856.89876057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28131716 PAW double counting = 34676.96443430 -34007.60322741 entropy T*S EENTRO = 0.00317070 eigenvalues EBANDS = -2586.44067140 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67397942 eV energy without entropy = -445.67715012 energy(sigma->0) = -445.67503632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.9639252E-02 (-0.1267649E-01) number of electron 326.0000139 magnetization augmentation part 9.1727441 magnetization Broyden mixing: rms(total) = 0.49864E-01 rms(broyden)= 0.49818E-01 rms(prec ) = 0.53386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 2.3764 1.7682 1.0098 1.0834 1.0834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37867.83373725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02515506 PAW double counting = 35058.37796832 -34388.95555860 entropy T*S EENTRO = 0.00316270 eigenvalues EBANDS = -2576.32036670 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68361867 eV energy without entropy = -445.68678137 energy(sigma->0) = -445.68467290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.3629876E-02 (-0.2047717E-02) number of electron 326.0000138 magnetization augmentation part 9.1892272 magnetization Broyden mixing: rms(total) = 0.17861E-01 rms(broyden)= 0.17847E-01 rms(prec ) = 0.21434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 2.5526 1.9904 1.1549 0.9872 1.0506 1.0506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37866.60286351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87311824 PAW double counting = 34889.94921001 -34220.40555400 entropy T*S EENTRO = 0.00315013 eigenvalues EBANDS = -2577.52406721 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68724855 eV energy without entropy = -445.69039867 energy(sigma->0) = -445.68829859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.2335105E-02 (-0.6186303E-03) number of electron 326.0000138 magnetization augmentation part 9.1909697 magnetization Broyden mixing: rms(total) = 0.11052E-01 rms(broyden)= 0.11048E-01 rms(prec ) = 0.14056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4907 2.7487 2.4312 0.9542 1.1024 1.1024 1.0479 1.0479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37869.77140677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06348401 PAW double counting = 34902.55433178 -34233.01050283 entropy T*S EENTRO = 0.00314913 eigenvalues EBANDS = -2574.54839678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68958365 eV energy without entropy = -445.69273278 energy(sigma->0) = -445.69063336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2004904E-02 (-0.2807484E-03) number of electron 326.0000138 magnetization augmentation part 9.1847768 magnetization Broyden mixing: rms(total) = 0.62938E-02 rms(broyden)= 0.62881E-02 rms(prec ) = 0.86697E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 2.6881 2.2428 1.1706 1.0181 1.1262 1.1262 1.0116 1.0116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37871.66220848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15356612 PAW double counting = 34888.72446812 -34219.17245103 entropy T*S EENTRO = 0.00314560 eigenvalues EBANDS = -2572.75786667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69158855 eV energy without entropy = -445.69473415 energy(sigma->0) = -445.69263709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.9619807E-03 (-0.4141864E-04) number of electron 326.0000138 magnetization augmentation part 9.1868588 magnetization Broyden mixing: rms(total) = 0.43449E-02 rms(broyden)= 0.43433E-02 rms(prec ) = 0.67910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 2.9054 2.3012 1.6971 1.1223 1.1223 0.9598 0.9403 1.0170 1.0170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37871.64804601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15113741 PAW double counting = 34882.00285566 -34212.45416056 entropy T*S EENTRO = 0.00314575 eigenvalues EBANDS = -2572.76724059 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69255054 eV energy without entropy = -445.69569629 energy(sigma->0) = -445.69359912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.2447826E-02 (-0.5371663E-04) number of electron 326.0000138 magnetization augmentation part 9.1861493 magnetization Broyden mixing: rms(total) = 0.30326E-02 rms(broyden)= 0.30307E-02 rms(prec ) = 0.44255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 3.3233 2.3716 2.3716 1.0183 1.0183 1.0712 1.0712 1.1050 0.8579 0.8579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37872.49449962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18981635 PAW double counting = 34866.18121348 -34196.64151153 entropy T*S EENTRO = 0.00314488 eigenvalues EBANDS = -2571.95291973 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69499836 eV energy without entropy = -445.69814324 energy(sigma->0) = -445.69604666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1638967E-02 (-0.3278645E-04) number of electron 326.0000138 magnetization augmentation part 9.1875500 magnetization Broyden mixing: rms(total) = 0.25256E-02 rms(broyden)= 0.25243E-02 rms(prec ) = 0.32313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 3.7874 2.5292 2.3005 1.0006 1.0006 1.1591 1.0359 1.0359 0.8676 0.9435 0.9435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37872.54822424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18767411 PAW double counting = 34859.08312749 -34189.54406324 entropy T*S EENTRO = 0.00314429 eigenvalues EBANDS = -2571.89805355 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69663733 eV energy without entropy = -445.69978162 energy(sigma->0) = -445.69768542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.9176984E-03 (-0.1546493E-04) number of electron 326.0000138 magnetization augmentation part 9.1887378 magnetization Broyden mixing: rms(total) = 0.18115E-02 rms(broyden)= 0.18105E-02 rms(prec ) = 0.22425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 4.3126 2.6083 2.2553 1.3217 1.3217 1.0209 1.0209 1.0180 1.0180 0.8913 0.9472 0.9472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37872.43445502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18343957 PAW double counting = 34862.91664946 -34193.37413242 entropy T*S EENTRO = 0.00314420 eigenvalues EBANDS = -2572.01195862 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69755503 eV energy without entropy = -445.70069922 energy(sigma->0) = -445.69860309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.6148831E-03 (-0.8673890E-05) number of electron 326.0000138 magnetization augmentation part 9.1881788 magnetization Broyden mixing: rms(total) = 0.14037E-02 rms(broyden)= 0.14029E-02 rms(prec ) = 0.16471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6984 5.6859 2.8910 2.4278 2.1478 1.0068 1.0068 1.0023 1.0023 1.0289 1.0289 0.8871 0.9817 0.9817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37872.33505140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18414965 PAW double counting = 34872.07670534 -34202.53459328 entropy T*S EENTRO = 0.00314422 eigenvalues EBANDS = -2572.11228225 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69816991 eV energy without entropy = -445.70131414 energy(sigma->0) = -445.69921799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3485769E-03 (-0.5278691E-05) number of electron 326.0000138 magnetization augmentation part 9.1881862 magnetization Broyden mixing: rms(total) = 0.81756E-03 rms(broyden)= 0.81698E-03 rms(prec ) = 0.92876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6917 6.1622 2.9655 2.3085 2.3085 1.0819 1.0819 1.0186 1.0186 0.9729 0.9729 1.0320 0.8610 0.9496 0.9496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37872.10858279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17914550 PAW double counting = 34877.29300844 -34207.75067566 entropy T*S EENTRO = 0.00314447 eigenvalues EBANDS = -2572.33431626 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69851849 eV energy without entropy = -445.70166296 energy(sigma->0) = -445.69956665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.6368845E-04 (-0.3612652E-05) number of electron 326.0000138 magnetization augmentation part 9.1878891 magnetization Broyden mixing: rms(total) = 0.89089E-03 rms(broyden)= 0.89000E-03 rms(prec ) = 0.96639E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6378 6.3441 3.0356 2.3282 2.3282 1.0646 1.0646 1.0321 1.0321 0.9797 0.9797 0.8927 0.8927 0.9097 0.9097 0.7730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37872.03227607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17803293 PAW double counting = 34875.84603873 -34206.30392380 entropy T*S EENTRO = 0.00314455 eigenvalues EBANDS = -2572.40935632 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69858218 eV energy without entropy = -445.70172673 energy(sigma->0) = -445.69963036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.3089351E-04 (-0.4617075E-06) number of electron 326.0000138 magnetization augmentation part 9.1879489 magnetization Broyden mixing: rms(total) = 0.62316E-03 rms(broyden)= 0.62310E-03 rms(prec ) = 0.69179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6848 6.9426 3.0376 2.3156 2.3156 1.0234 1.0234 1.3430 1.3430 0.9657 0.9657 1.0201 1.0201 1.0830 0.8382 0.8596 0.8596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37871.97796314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17696743 PAW double counting = 34875.56253471 -34206.01955355 entropy T*S EENTRO = 0.00314454 eigenvalues EBANDS = -2572.46350086 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69861307 eV energy without entropy = -445.70175761 energy(sigma->0) = -445.69966125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.5563259E-04 (-0.8429919E-06) number of electron 326.0000138 magnetization augmentation part 9.1879062 magnetization Broyden mixing: rms(total) = 0.30850E-03 rms(broyden)= 0.30806E-03 rms(prec ) = 0.36218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6896 7.2400 3.1471 2.3797 2.1701 1.9557 1.0158 1.0158 0.9690 0.9690 1.0627 1.0627 1.1234 1.1234 0.8639 0.8639 0.8803 0.8803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37871.89771044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17722646 PAW double counting = 34874.61180865 -34205.06840762 entropy T*S EENTRO = 0.00314451 eigenvalues EBANDS = -2572.54448808 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69866870 eV energy without entropy = -445.70181321 energy(sigma->0) = -445.69971687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2947584E-04 (-0.3618708E-06) number of electron 326.0000138 magnetization augmentation part 9.1878255 magnetization Broyden mixing: rms(total) = 0.35600E-03 rms(broyden)= 0.35587E-03 rms(prec ) = 0.38891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7081 7.5445 3.2507 2.6192 2.3129 1.9726 1.0442 1.0442 1.2809 1.2809 1.0304 1.0304 1.0057 1.0057 0.9634 0.9634 0.8357 0.7800 0.7800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37871.83370410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17699753 PAW double counting = 34874.11008223 -34204.56678844 entropy T*S EENTRO = 0.00314449 eigenvalues EBANDS = -2572.60818769 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69869818 eV energy without entropy = -445.70184267 energy(sigma->0) = -445.69974634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.1907411E-04 (-0.2403163E-06) number of electron 326.0000138 magnetization augmentation part 9.1878029 magnetization Broyden mixing: rms(total) = 0.19438E-03 rms(broyden)= 0.19429E-03 rms(prec ) = 0.21631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7180 7.7771 3.5392 2.7948 2.3393 2.1492 1.1135 1.1135 1.0960 1.0960 0.8796 0.8796 1.0936 1.0936 1.1622 0.9175 0.9175 0.9439 0.9439 0.7925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37871.77729087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17674759 PAW double counting = 34873.36354951 -34203.82062106 entropy T*S EENTRO = 0.00314449 eigenvalues EBANDS = -2572.66400472 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69871725 eV energy without entropy = -445.70186174 energy(sigma->0) = -445.69976541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1028313E-04 (-0.2169965E-06) number of electron 326.0000138 magnetization augmentation part 9.1878492 magnetization Broyden mixing: rms(total) = 0.14659E-03 rms(broyden)= 0.14641E-03 rms(prec ) = 0.16011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7104 7.8135 3.8616 2.8358 2.3165 2.3165 1.1725 1.1725 1.1175 1.1175 1.1291 1.1291 1.0369 1.0369 0.9325 0.9325 0.8365 0.8365 0.9235 0.9235 0.7665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37871.73381685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17604316 PAW double counting = 34872.99146167 -34203.44841350 entropy T*S EENTRO = 0.00314448 eigenvalues EBANDS = -2572.70690430 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69872753 eV energy without entropy = -445.70187202 energy(sigma->0) = -445.69977570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.4777616E-05 (-0.5617847E-07) number of electron 326.0000138 magnetization augmentation part 9.1878492 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.13788360 -Hartree energ DENC = -37871.71563039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17608688 PAW double counting = 34873.13329975 -34203.59012733 entropy T*S EENTRO = 0.00314447 eigenvalues EBANDS = -2572.72526350 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69873231 eV energy without entropy = -445.70187678 energy(sigma->0) = -445.69978047 -------------------------------------------------------------------------------------------------------- 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 -89.3079 2 -89.3485 3 -89.3030 4 -89.3353 5 -89.6297 6 -89.5925 7 -89.2299 8 -89.6599 9 -89.2229 10 -89.6543 11 -91.2952 12 -89.2675 13 -89.3153 14 -89.2822 15 -89.3597 16 -89.6272 17 -89.5937 18 -89.3501 19 -89.6576 20 -89.3562 21 -89.6641 22 -89.2996 23 -89.3738 24 -89.3045 25 -89.3296 26 -89.8145 27 -89.5839 28 -89.1941 29 -89.6608 30 -89.2141 31 -89.6535 32 -89.2786 33 -89.3218 34 -89.2836 35 -89.3695 36 -89.5516 37 -89.8649 38 -89.3816 39 -89.6479 40 -89.4076 41 -89.6647 42 -91.2796 43 -76.9464 44 -76.5116 45 -76.4727 46 -76.4763 47 -76.4638 48 -76.3144 49 -76.4732 50 -76.4749 51 -76.4201 52 -76.4492 53 -76.4672 54 -76.4748 55 -76.5026 56 -76.9649 57 -76.4808 58 -76.4716 59 -39.7287 60 -39.7768 61 -39.8058 62 -39.6879 63 -40.3443 64 -39.8075 65 -39.7762 66 -40.4822 67 -39.6020 68 -39.7854 69 -39.8050 70 -39.6788 71 -39.8036 72 -39.7741 73 -40.0168 74 -70.8641 75 -81.4260 76 -81.3105 77 -81.2447 78 -81.5448 79 -79.3691 80 -81.7865 E-fermi : -0.0682 XC(G=0): -5.5317 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.4217 2.00000 2 -25.8757 2.00000 3 -25.7299 2.00000 4 -25.3173 2.00000 5 -25.2538 2.00000 6 -23.8602 2.00000 7 -21.2540 2.00000 8 -21.2002 2.00000 9 -21.1568 2.00000 10 -21.0760 2.00000 11 -20.9779 2.00000 12 -20.7028 2.00000 13 -20.6786 2.00000 14 -20.6729 2.00000 15 -20.6722 2.00000 16 -20.6707 2.00000 17 -20.6693 2.00000 18 -20.6647 2.00000 19 -20.5698 2.00000 20 -20.2351 2.00000 21 -20.1742 2.00000 22 -20.1286 2.00000 23 -16.2464 2.00000 24 -11.8970 2.00000 25 -11.2795 2.00000 26 -11.0639 2.00000 27 -10.8290 2.00000 28 -10.7578 2.00000 29 -10.6312 2.00000 30 -10.3478 2.00000 31 -10.3095 2.00000 32 -10.1954 2.00000 33 -10.0695 2.00000 34 -9.9000 2.00000 35 -9.8927 2.00000 36 -9.7595 2.00000 37 -9.7482 2.00000 38 -9.6550 2.00000 39 -9.6358 2.00000 40 -9.5949 2.00000 41 -9.4951 2.00000 42 -9.3619 2.00000 43 -9.1796 2.00000 44 -9.1762 2.00000 45 -9.0691 2.00000 46 -9.0661 2.00000 47 -8.9426 2.00000 48 -8.8840 2.00000 49 -8.7901 2.00000 50 -8.6397 2.00000 51 -8.6097 2.00000 52 -8.5690 2.00000 53 -8.3383 2.00000 54 -8.3249 2.00000 55 -8.1686 2.00000 56 -8.1260 2.00000 57 -8.0527 2.00000 58 -7.9278 2.00000 59 -7.7791 2.00000 60 -7.7358 2.00000 61 -7.6363 2.00000 62 -7.5485 2.00000 63 -7.4111 2.00000 64 -7.4050 2.00000 65 -7.3438 2.00000 66 -7.2691 2.00000 67 -7.1724 2.00000 68 -7.1440 2.00000 69 -7.1147 2.00000 70 -6.7995 2.00000 71 -6.6501 2.00000 72 -6.5907 2.00000 73 -6.5483 2.00000 74 -6.5300 2.00000 75 -6.4495 2.00000 76 -6.4282 2.00000 77 -6.3682 2.00000 78 -6.3545 2.00000 79 -6.3219 2.00000 80 -6.3149 2.00000 81 -6.2165 2.00000 82 -6.1717 2.00000 83 -6.0879 2.00000 84 -6.0003 2.00000 85 -5.9683 2.00000 86 -5.8579 2.00000 87 -5.8375 2.00000 88 -5.7417 2.00000 89 -5.5569 2.00000 90 -5.5501 2.00000 91 -5.4556 2.00000 92 -5.3721 2.00000 93 -5.3427 2.00000 94 -5.2125 2.00000 95 -5.1985 2.00000 96 -5.1091 2.00000 97 -5.0848 2.00000 98 -5.0611 2.00000 99 -4.9736 2.00000 100 -4.8082 2.00000 101 -4.7841 2.00000 102 -4.7035 2.00000 103 -4.5840 2.00000 104 -4.5041 2.00000 105 -4.4993 2.00000 106 -4.4804 2.00000 107 -4.4497 2.00000 108 -4.3479 2.00000 109 -4.2732 2.00000 110 -4.2235 2.00000 111 -4.2060 2.00000 112 -4.1890 2.00000 113 -4.1550 2.00000 114 -4.1427 2.00000 115 -4.1041 2.00000 116 -4.0596 2.00000 117 -4.0473 2.00000 118 -4.0373 2.00000 119 -3.9706 2.00000 120 -3.8997 2.00000 121 -3.8753 2.00000 122 -3.7366 2.00000 123 -3.6437 2.00000 124 -3.6216 2.00000 125 -3.5966 2.00000 126 -3.4419 2.00000 127 -3.4229 2.00000 128 -3.3828 2.00000 129 -3.3215 2.00000 130 -3.2650 2.00000 131 -3.2534 2.00000 132 -3.2148 2.00000 133 -3.1348 2.00000 134 -3.0925 2.00000 135 -3.0406 2.00000 136 -3.0110 2.00000 137 -2.9907 2.00000 138 -2.7258 2.00000 139 -2.6897 2.00000 140 -2.3761 2.00000 141 -2.2679 2.00000 142 -2.2374 2.00000 143 -2.1120 2.00000 144 -2.0119 2.00000 145 -1.8930 2.00000 146 -1.8782 2.00000 147 -1.8410 2.00000 148 -1.8315 2.00000 149 -1.7707 2.00000 150 -1.7650 2.00000 151 -1.7373 2.00000 152 -1.7270 2.00000 153 -1.6946 2.00000 154 -1.6821 2.00000 155 -1.4833 2.00000 156 -1.4405 2.00000 157 -1.3987 2.00000 158 -1.3407 2.00000 159 -1.2333 2.00000 160 -1.0218 2.00000 161 -0.8950 2.00000 162 -0.5655 2.00246 163 -0.2354 1.99740 164 0.7593 -0.00000 165 1.0924 -0.00000 166 1.1110 -0.00000 167 1.1420 -0.00000 168 1.1634 -0.00000 169 1.1693 -0.00000 170 1.3056 -0.00000 171 1.3354 -0.00000 172 1.3609 -0.00000 173 1.4670 -0.00000 174 1.4919 -0.00000 175 1.6683 -0.00000 176 1.6905 -0.00000 177 1.8308 -0.00000 178 1.9144 -0.00000 179 1.9597 -0.00000 180 2.0228 -0.00000 181 2.1275 -0.00000 182 2.1450 -0.00000 183 2.5147 -0.00000 184 2.5300 -0.00000 185 2.6199 -0.00000 186 2.6372 -0.00000 187 2.7227 -0.00000 188 2.7283 -0.00000 189 2.8176 -0.00000 190 2.8814 -0.00000 191 2.9070 -0.00000 192 2.9374 -0.00000 193 2.9437 -0.00000 194 2.9568 -0.00000 195 2.9944 -0.00000 196 3.2796 -0.00000 197 3.2882 -0.00000 198 3.3674 -0.00000 199 3.4320 -0.00000 200 3.5682 -0.00000 201 3.6126 -0.00000 202 3.6603 -0.00000 203 3.6712 -0.00000 204 3.7040 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -26.4199 2.00000 2 -25.8814 2.00000 3 -25.7239 2.00000 4 -25.3158 2.00000 5 -25.2545 2.00000 6 -23.8592 2.00000 7 -21.1004 2.00000 8 -21.0871 2.00000 9 -21.0515 2.00000 10 -21.0434 2.00000 11 -21.0424 2.00000 12 -21.0104 2.00000 13 -21.0089 2.00000 14 -20.9781 2.00000 15 -20.7037 2.00000 16 -20.5693 2.00000 17 -20.3542 2.00000 18 -20.3535 2.00000 19 -20.3144 2.00000 20 -20.3128 2.00000 21 -20.3094 2.00000 22 -20.2582 2.00000 23 -16.2452 2.00000 24 -11.3980 2.00000 25 -11.3571 2.00000 26 -10.9997 2.00000 27 -10.9010 2.00000 28 -10.7230 2.00000 29 -10.5112 2.00000 30 -10.4072 2.00000 31 -10.3867 2.00000 32 -10.3350 2.00000 33 -10.2735 2.00000 34 -10.1693 2.00000 35 -10.0900 2.00000 36 -10.0074 2.00000 37 -9.8803 2.00000 38 -9.8163 2.00000 39 -9.7869 2.00000 40 -9.7058 2.00000 41 -9.5767 2.00000 42 -9.2375 2.00000 43 -9.2146 2.00000 44 -9.1265 2.00000 45 -9.0231 2.00000 46 -8.9818 2.00000 47 -8.9681 2.00000 48 -8.9112 2.00000 49 -8.8717 2.00000 50 -8.8698 2.00000 51 -8.7071 2.00000 52 -8.4471 2.00000 53 -8.2110 2.00000 54 -8.1654 2.00000 55 -8.1338 2.00000 56 -7.9887 2.00000 57 -7.9811 2.00000 58 -7.9103 2.00000 59 -7.8511 2.00000 60 -7.7566 2.00000 61 -7.6448 2.00000 62 -7.5524 2.00000 63 -7.5405 2.00000 64 -7.4381 2.00000 65 -7.1925 2.00000 66 -7.0657 2.00000 67 -7.0157 2.00000 68 -7.0143 2.00000 69 -6.9953 2.00000 70 -6.9758 2.00000 71 -6.5242 2.00000 72 -6.5148 2.00000 73 -6.4421 2.00000 74 -6.3891 2.00000 75 -6.3155 2.00000 76 -6.2938 2.00000 77 -6.2496 2.00000 78 -6.1905 2.00000 79 -6.1385 2.00000 80 -6.0544 2.00000 81 -6.0222 2.00000 82 -5.8928 2.00000 83 -5.8268 2.00000 84 -5.6687 2.00000 85 -5.5708 2.00000 86 -5.5680 2.00000 87 -5.5185 2.00000 88 -5.5081 2.00000 89 -5.4354 2.00000 90 -5.4066 2.00000 91 -5.3994 2.00000 92 -5.2957 2.00000 93 -5.2715 2.00000 94 -5.1367 2.00000 95 -5.0941 2.00000 96 -4.9722 2.00000 97 -4.9476 2.00000 98 -4.9344 2.00000 99 -4.8740 2.00000 100 -4.8673 2.00000 101 -4.8370 2.00000 102 -4.8133 2.00000 103 -4.6986 2.00000 104 -4.6676 2.00000 105 -4.5827 2.00000 106 -4.5475 2.00000 107 -4.4829 2.00000 108 -4.4476 2.00000 109 -4.4164 2.00000 110 -4.3734 2.00000 111 -4.3562 2.00000 112 -4.3019 2.00000 113 -4.2066 2.00000 114 -4.1722 2.00000 115 -4.1426 2.00000 116 -4.0978 2.00000 117 -3.9991 2.00000 118 -3.9845 2.00000 119 -3.9424 2.00000 120 -3.9227 2.00000 121 -3.8551 2.00000 122 -3.8209 2.00000 123 -3.7359 2.00000 124 -3.6559 2.00000 125 -3.5184 2.00000 126 -3.5141 2.00000 127 -3.4893 2.00000 128 -3.4851 2.00000 129 -3.4407 2.00000 130 -3.4206 2.00000 131 -3.3885 2.00000 132 -3.3687 2.00000 133 -3.2612 2.00000 134 -3.2094 2.00000 135 -3.0763 2.00000 136 -3.0261 2.00000 137 -2.9369 2.00000 138 -2.8935 2.00000 139 -2.8234 2.00000 140 -2.8091 2.00000 141 -2.6545 2.00000 142 -2.6265 2.00000 143 -2.6249 2.00000 144 -2.5882 2.00000 145 -2.5001 2.00000 146 -2.4573 2.00000 147 -2.3687 2.00000 148 -2.3171 2.00000 149 -2.2343 2.00000 150 -1.8701 2.00000 151 -1.8500 2.00000 152 -1.7951 2.00000 153 -1.7760 2.00000 154 -1.7427 2.00000 155 -1.7193 2.00000 156 -1.6052 2.00000 157 -1.5622 2.00000 158 -1.4982 2.00000 159 -1.4831 2.00000 160 -1.4641 2.00000 161 -1.4116 2.00000 162 -1.2873 2.00000 163 -1.2699 2.00000 164 0.8153 -0.00000 165 0.8330 -0.00000 166 1.2912 -0.00000 167 1.3037 -0.00000 168 1.8775 -0.00000 169 1.9791 -0.00000 170 2.0327 -0.00000 171 2.0562 -0.00000 172 2.0727 -0.00000 173 2.0830 -0.00000 174 2.1096 -0.00000 175 2.2591 -0.00000 176 2.2684 -0.00000 177 2.4433 -0.00000 178 2.4764 -0.00000 179 2.5882 -0.00000 180 2.6113 -0.00000 181 2.7145 -0.00000 182 2.7260 -0.00000 183 2.8211 -0.00000 184 2.8339 -0.00000 185 2.8399 -0.00000 186 2.8492 -0.00000 187 2.8693 -0.00000 188 2.8818 -0.00000 189 3.0342 -0.00000 190 3.0734 -0.00000 191 3.1113 -0.00000 192 3.1310 -0.00000 193 3.2621 -0.00000 194 3.3097 -0.00000 195 3.7810 -0.00000 196 3.7971 -0.00000 197 3.8297 -0.00000 198 3.8461 -0.00000 199 3.8999 -0.00000 200 3.9308 -0.00000 201 3.9369 -0.00000 202 3.9488 -0.00000 203 4.0469 -0.00000 204 4.0763 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -26.4213 2.00000 2 -25.8753 2.00000 3 -25.7293 2.00000 4 -25.3168 2.00000 5 -25.2535 2.00000 6 -23.8597 2.00000 7 -21.2522 2.00000 8 -21.1832 2.00000 9 -21.1746 2.00000 10 -21.0805 2.00000 11 -20.9750 2.00000 12 -20.7034 2.00000 13 -20.6784 2.00000 14 -20.6729 2.00000 15 -20.6715 2.00000 16 -20.6702 2.00000 17 -20.6699 2.00000 18 -20.6649 2.00000 19 -20.5679 2.00000 20 -20.2125 2.00000 21 -20.1951 2.00000 22 -20.1289 2.00000 23 -16.2463 2.00000 24 -11.6451 2.00000 25 -11.6305 2.00000 26 -11.1089 2.00000 27 -11.0724 2.00000 28 -10.7603 2.00000 29 -10.5191 2.00000 30 -10.2852 2.00000 31 -10.1636 2.00000 32 -9.8715 2.00000 33 -9.8663 2.00000 34 -9.8062 2.00000 35 -9.7621 2.00000 36 -9.7241 2.00000 37 -9.7008 2.00000 38 -9.6409 2.00000 39 -9.6312 2.00000 40 -9.6238 2.00000 41 -9.6124 2.00000 42 -9.4981 2.00000 43 -9.3689 2.00000 44 -9.2050 2.00000 45 -9.2017 2.00000 46 -9.0687 2.00000 47 -9.0351 2.00000 48 -8.9543 2.00000 49 -8.7923 2.00000 50 -8.7770 2.00000 51 -8.7303 2.00000 52 -8.5760 2.00000 53 -8.3261 2.00000 54 -8.3143 2.00000 55 -8.2083 2.00000 56 -8.1697 2.00000 57 -7.9982 2.00000 58 -7.9151 2.00000 59 -7.7597 2.00000 60 -7.7522 2.00000 61 -7.7063 2.00000 62 -7.6653 2.00000 63 -7.6132 2.00000 64 -7.3933 2.00000 65 -7.3205 2.00000 66 -7.2668 2.00000 67 -7.0916 2.00000 68 -7.0433 2.00000 69 -6.7444 2.00000 70 -6.6522 2.00000 71 -6.5342 2.00000 72 -6.5152 2.00000 73 -6.4708 2.00000 74 -6.3983 2.00000 75 -6.3523 2.00000 76 -6.3469 2.00000 77 -6.3257 2.00000 78 -6.3227 2.00000 79 -6.3019 2.00000 80 -6.2932 2.00000 81 -6.2155 2.00000 82 -6.1634 2.00000 83 -6.1065 2.00000 84 -6.0870 2.00000 85 -5.9623 2.00000 86 -5.8962 2.00000 87 -5.8728 2.00000 88 -5.6759 2.00000 89 -5.6646 2.00000 90 -5.5663 2.00000 91 -5.5443 2.00000 92 -5.4833 2.00000 93 -5.3619 2.00000 94 -5.3267 2.00000 95 -5.1574 2.00000 96 -5.0285 2.00000 97 -4.9664 2.00000 98 -4.9457 2.00000 99 -4.9170 2.00000 100 -4.9108 2.00000 101 -4.9016 2.00000 102 -4.8907 2.00000 103 -4.7743 2.00000 104 -4.7011 2.00000 105 -4.6721 2.00000 106 -4.5963 2.00000 107 -4.5248 2.00000 108 -4.4844 2.00000 109 -4.3207 2.00000 110 -4.2843 2.00000 111 -4.2791 2.00000 112 -4.2611 2.00000 113 -4.1970 2.00000 114 -4.1608 2.00000 115 -4.0933 2.00000 116 -4.0646 2.00000 117 -4.0426 2.00000 118 -4.0210 2.00000 119 -3.9708 2.00000 120 -3.9498 2.00000 121 -3.8868 2.00000 122 -3.8409 2.00000 123 -3.6720 2.00000 124 -3.5861 2.00000 125 -3.4410 2.00000 126 -3.4210 2.00000 127 -3.1811 2.00000 128 -3.1463 2.00000 129 -3.1311 2.00000 130 -3.1066 2.00000 131 -3.0127 2.00000 132 -3.0017 2.00000 133 -2.9664 2.00000 134 -2.9624 2.00000 135 -2.9543 2.00000 136 -2.9086 2.00000 137 -2.7270 2.00000 138 -2.6867 2.00000 139 -2.5038 2.00000 140 -2.4833 2.00000 141 -2.4393 2.00000 142 -2.4064 2.00000 143 -2.3019 2.00000 144 -2.2744 2.00000 145 -2.2678 2.00000 146 -2.2176 2.00000 147 -2.1890 2.00000 148 -1.8301 2.00000 149 -1.7973 2.00000 150 -1.7745 2.00000 151 -1.7601 2.00000 152 -1.6622 2.00000 153 -1.6477 2.00000 154 -1.5141 2.00000 155 -1.4818 2.00000 156 -1.2310 2.00000 157 -1.2044 2.00000 158 -1.1427 2.00000 159 -1.1328 2.00000 160 -0.8161 2.00000 161 -0.7615 2.00001 162 -0.7133 2.00005 163 -0.6979 2.00008 164 0.7821 -0.00000 165 0.8532 -0.00000 166 1.3941 -0.00000 167 1.4133 -0.00000 168 1.4662 -0.00000 169 1.4771 -0.00000 170 1.4828 -0.00000 171 1.5196 -0.00000 172 1.5442 -0.00000 173 1.5510 -0.00000 174 1.5836 -0.00000 175 1.5899 -0.00000 176 1.6129 -0.00000 177 1.6481 -0.00000 178 1.8794 -0.00000 179 1.9543 -0.00000 180 2.0039 -0.00000 181 2.0914 -0.00000 182 2.1496 -0.00000 183 2.2139 -0.00000 184 2.2421 -0.00000 185 2.2917 -0.00000 186 2.3284 -0.00000 187 2.4227 -0.00000 188 2.4720 -0.00000 189 2.5505 -0.00000 190 2.5745 -0.00000 191 2.8002 -0.00000 192 2.8843 -0.00000 193 2.9018 -0.00000 194 2.9085 -0.00000 195 2.9488 -0.00000 196 2.9706 -0.00000 197 3.0399 -0.00000 198 3.0588 -0.00000 199 3.4017 -0.00000 200 3.4555 -0.00000 201 3.5608 -0.00000 202 3.6213 -0.00000 203 3.6329 -0.00000 204 3.6500 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -26.4202 2.00000 2 -25.8814 2.00000 3 -25.7239 2.00000 4 -25.3161 2.00000 5 -25.2550 2.00000 6 -23.8595 2.00000 7 -21.0951 2.00000 8 -21.0760 2.00000 9 -21.0729 2.00000 10 -21.0303 2.00000 11 -21.0290 2.00000 12 -21.0259 2.00000 13 -21.0228 2.00000 14 -20.9742 2.00000 15 -20.7048 2.00000 16 -20.5672 2.00000 17 -20.3410 2.00000 18 -20.3385 2.00000 19 -20.3283 2.00000 20 -20.3247 2.00000 21 -20.3099 2.00000 22 -20.2581 2.00000 23 -16.2452 2.00000 24 -11.2012 2.00000 25 -11.1957 2.00000 26 -11.1134 2.00000 27 -11.0946 2.00000 28 -10.8859 2.00000 29 -10.7687 2.00000 30 -10.5586 2.00000 31 -10.5513 2.00000 32 -10.4100 2.00000 33 -10.1916 2.00000 34 -9.9877 2.00000 35 -9.9816 2.00000 36 -9.8752 2.00000 37 -9.6644 2.00000 38 -9.4422 2.00000 39 -9.4135 2.00000 40 -9.3668 2.00000 41 -9.3482 2.00000 42 -9.3427 2.00000 43 -9.3299 2.00000 44 -9.3245 2.00000 45 -9.2512 2.00000 46 -9.0085 2.00000 47 -8.9977 2.00000 48 -8.9342 2.00000 49 -8.8839 2.00000 50 -8.8560 2.00000 51 -8.8505 2.00000 52 -8.8089 2.00000 53 -8.6563 2.00000 54 -8.4147 2.00000 55 -8.1429 2.00000 56 -7.8519 2.00000 57 -7.8100 2.00000 58 -7.7260 2.00000 59 -7.7142 2.00000 60 -7.7048 2.00000 61 -7.7035 2.00000 62 -7.6554 2.00000 63 -7.6085 2.00000 64 -7.5282 2.00000 65 -7.4585 2.00000 66 -7.4143 2.00000 67 -6.7001 2.00000 68 -6.6204 2.00000 69 -6.6040 2.00000 70 -6.5192 2.00000 71 -6.5026 2.00000 72 -6.4126 2.00000 73 -6.4022 2.00000 74 -6.3851 2.00000 75 -6.3652 2.00000 76 -6.3585 2.00000 77 -6.2512 2.00000 78 -6.2320 2.00000 79 -6.1573 2.00000 80 -6.1104 2.00000 81 -6.0389 2.00000 82 -6.0073 2.00000 83 -5.9796 2.00000 84 -5.9039 2.00000 85 -5.8430 2.00000 86 -5.6851 2.00000 87 -5.6348 2.00000 88 -5.5599 2.00000 89 -5.5334 2.00000 90 -5.4233 2.00000 91 -5.3941 2.00000 92 -5.2852 2.00000 93 -5.1175 2.00000 94 -5.1119 2.00000 95 -5.0451 2.00000 96 -5.0299 2.00000 97 -5.0204 2.00000 98 -4.9768 2.00000 99 -4.8907 2.00000 100 -4.8183 2.00000 101 -4.7122 2.00000 102 -4.6837 2.00000 103 -4.6692 2.00000 104 -4.6462 2.00000 105 -4.6413 2.00000 106 -4.6051 2.00000 107 -4.5682 2.00000 108 -4.5289 2.00000 109 -4.4912 2.00000 110 -4.3992 2.00000 111 -4.3123 2.00000 112 -4.2247 2.00000 113 -4.1242 2.00000 114 -3.9681 2.00000 115 -3.8826 2.00000 116 -3.8505 2.00000 117 -3.8452 2.00000 118 -3.8397 2.00000 119 -3.7942 2.00000 120 -3.7406 2.00000 121 -3.6617 2.00000 122 -3.6466 2.00000 123 -3.6134 2.00000 124 -3.6030 2.00000 125 -3.5809 2.00000 126 -3.5512 2.00000 127 -3.5379 2.00000 128 -3.5183 2.00000 129 -3.4615 2.00000 130 -3.4512 2.00000 131 -3.4407 2.00000 132 -3.4216 2.00000 133 -3.3789 2.00000 134 -3.3380 2.00000 135 -3.1831 2.00000 136 -3.1784 2.00000 137 -3.1533 2.00000 138 -3.1421 2.00000 139 -2.9339 2.00000 140 -2.8642 2.00000 141 -2.8587 2.00000 142 -2.8185 2.00000 143 -2.4800 2.00000 144 -2.4619 2.00000 145 -2.4019 2.00000 146 -2.3925 2.00000 147 -2.3687 2.00000 148 -2.1442 2.00000 149 -2.1059 2.00000 150 -2.0665 2.00000 151 -2.0307 2.00000 152 -2.0074 2.00000 153 -1.9881 2.00000 154 -1.9587 2.00000 155 -1.9368 2.00000 156 -1.5065 2.00000 157 -1.4690 2.00000 158 -1.4012 2.00000 159 -1.3794 2.00000 160 -1.3150 2.00000 161 -1.2898 2.00000 162 -1.2724 2.00000 163 -1.2499 2.00000 164 1.5836 -0.00000 165 1.6018 -0.00000 166 1.6217 -0.00000 167 1.6550 -0.00000 168 1.6576 -0.00000 169 1.6737 -0.00000 170 1.6744 -0.00000 171 1.6866 -0.00000 172 1.7716 -0.00000 173 1.7892 -0.00000 174 1.8430 -0.00000 175 1.8511 -0.00000 176 2.0074 -0.00000 177 2.2221 -0.00000 178 2.2331 -0.00000 179 2.2494 -0.00000 180 2.2637 -0.00000 181 2.5781 -0.00000 182 2.5829 -0.00000 183 2.5893 -0.00000 184 2.6143 -0.00000 185 3.1082 -0.00000 186 3.1202 -0.00000 187 3.1646 -0.00000 188 3.1766 -0.00000 189 3.1885 -0.00000 190 3.2044 -0.00000 191 3.2317 -0.00000 192 3.3207 -0.00000 193 3.5720 -0.00000 194 3.6051 -0.00000 195 3.6119 -0.00000 196 3.6273 -0.00000 197 3.7250 -0.00000 198 3.7724 -0.00000 199 3.7828 -0.00000 200 3.8031 -0.00000 201 4.2127 -0.00000 202 4.2362 -0.00000 203 4.2491 -0.00000 204 4.2593 -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 19.129 26.693 0.002 0.001 0.000 0.003 0.001 0.000 26.693 37.252 0.002 0.001 0.000 0.004 0.001 0.000 0.002 0.002 4.286 -0.000 -0.000 7.992 -0.001 -0.000 0.001 0.001 -0.000 4.286 -0.000 -0.001 7.992 -0.000 0.000 0.000 -0.000 -0.000 4.286 -0.000 -0.000 7.991 0.003 0.004 7.992 -0.001 -0.000 14.912 -0.001 -0.000 0.001 0.001 -0.001 7.992 -0.000 -0.001 14.912 -0.000 0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911 total augmentation occupancy for first ion, spin component: 1 5.525 -2.060 -0.008 0.031 -0.001 0.006 -0.009 0.000 -2.060 0.880 -0.014 -0.031 0.001 0.001 0.007 -0.000 -0.008 -0.014 2.959 0.008 0.007 -0.661 0.002 -0.002 0.031 -0.031 0.008 2.889 0.007 0.003 -0.648 -0.002 -0.001 0.001 0.007 0.007 2.895 -0.002 -0.002 -0.641 0.006 0.001 -0.661 0.003 -0.002 0.156 -0.001 0.001 -0.009 0.007 0.002 -0.648 -0.002 -0.001 0.153 0.001 0.000 -0.000 -0.002 -0.002 -0.641 0.001 0.001 0.151 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 29345.88523-34693.71871 28503.90569 63.09295 -20.09109 -73.01588 Hartree 33744.38228-28436.71037 32563.96816 1.91002 24.48516 -0.12402 E(xc) -1328.84223 -1330.10458 -1327.82679 0.27613 -0.10588 -0.27581 Local -67345.65996 58869.96333-65305.45664 -56.93962 -15.42543 52.21640 n-local 903.38773 906.96581 904.29379 1.54328 -2.79669 -0.32682 augment -25.39296 -20.54676 -22.02571 -1.12949 1.02069 2.89678 Kinetic 4561.31346 4542.24055 4518.82866 -8.83255 12.18380 17.63797 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.3697949 -17.3540779 -19.7561954 -0.0792842 -0.7294439 -0.9913708 in kB -0.2816939 -13.2195937 -15.0494240 -0.0603953 -0.5556591 -0.7551838 external PRESSURE = -9.5169039 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 ----------------------------------------------------------------------------------------------- -.171E+00 0.143E+03 0.312E+01 0.158E+00 -.144E+03 -.334E+01 0.726E-02 0.617E+00 0.259E+00 -.239E-05 -.115E-03 0.365E-04 -.717E-02 0.850E+02 -.214E+01 -.199E-01 -.854E+02 0.160E+01 0.195E-01 0.387E+00 0.502E+00 -.232E-05 -.370E-04 -.111E-04 -.140E+00 0.144E+03 -.243E+01 0.107E+00 -.144E+03 0.270E+01 0.326E-01 0.553E+00 -.299E+00 0.207E-06 -.131E-03 0.330E-05 0.438E+00 0.894E+02 0.156E+00 -.505E+00 -.891E+02 0.253E-01 0.440E-01 -.248E+00 -.162E+00 -.445E-05 -.392E-04 -.310E-05 0.283E+00 -.327E+02 0.523E+02 0.379E+00 0.321E+02 -.546E+02 -.683E+00 0.733E+00 0.233E+01 0.305E-05 -.112E-04 0.601E-04 0.127E+02 -.393E+02 -.282E+02 -.127E+02 0.378E+02 0.301E+02 0.945E-01 0.159E+01 -.191E+01 0.593E-05 -.210E-04 0.964E-04 -.792E+00 0.260E+02 0.229E+01 0.791E+00 -.257E+02 -.261E+01 0.146E-02 -.284E+00 0.342E+00 -.310E-05 0.105E-04 -.571E-05 -.274E+01 0.211E+03 0.511E+02 0.273E+01 -.210E+03 -.527E+02 0.152E-01 -.111E+01 0.163E+01 -.693E-05 0.461E-05 -.103E-03 0.232E+01 0.292E+02 0.219E+00 -.221E+01 -.285E+02 0.218E+00 -.935E-01 -.657E+00 -.513E+00 0.607E-05 0.909E-05 0.134E-05 -.266E+01 0.213E+03 -.493E+02 0.266E+01 -.212E+03 0.510E+02 0.327E-03 -.135E+01 -.164E+01 0.164E-05 -.322E-04 -.669E-04 -.151E+01 -.333E+03 0.263E+02 0.269E+01 0.331E+03 -.277E+02 -.146E+01 0.278E+01 0.137E+01 -.478E-04 -.299E-03 0.216E-03 -.362E+00 0.143E+03 0.306E+01 0.334E+00 -.144E+03 -.320E+01 0.306E-01 0.233E+00 0.173E+00 -.192E-05 -.493E-04 -.299E-04 -.245E+00 0.893E+02 0.102E+00 0.272E+00 -.888E+02 -.317E+00 -.321E-01 -.482E+00 0.164E+00 -.728E-06 -.209E-04 0.505E-05 -.160E+00 0.142E+03 -.423E+01 0.114E+00 -.142E+03 0.426E+01 0.303E-01 0.304E+00 -.928E-01 -.211E-05 -.353E-04 -.980E-05 0.313E+00 0.829E+02 0.221E+01 -.366E+00 -.833E+02 -.159E+01 0.477E-01 0.299E+00 -.527E+00 0.797E-06 -.154E-04 0.736E-05 -.437E+01 -.473E+02 0.334E+02 0.449E+01 0.461E+02 -.352E+02 -.153E+00 0.120E+01 0.197E+01 -.545E-05 -.123E-04 -.993E-04 0.143E+02 -.290E+02 -.400E+02 -.142E+02 0.291E+02 0.426E+02 -.161E-01 0.167E+00 -.288E+01 0.393E-05 0.243E-05 -.589E-04 -.513E+00 0.273E+02 0.775E+00 0.645E+00 -.267E+02 -.921E+00 -.146E+00 -.565E+00 0.210E+00 0.263E-05 0.968E-04 0.149E-04 -.275E+01 0.214E+03 0.497E+02 0.274E+01 -.212E+03 -.514E+02 0.764E-02 -.136E+01 0.166E+01 -.119E-05 0.865E-04 0.115E-03 0.268E+01 0.217E+02 -.362E+01 -.270E+01 -.214E+02 0.370E+01 -.214E-02 -.282E+00 -.105E+00 -.225E-05 0.993E-04 -.129E-04 -.258E+01 0.212E+03 -.513E+02 0.260E+01 -.210E+03 0.531E+02 -.168E-01 -.109E+01 -.174E+01 0.299E-05 0.153E-03 0.850E-04 -.289E+00 0.144E+03 0.294E+01 0.263E+00 -.144E+03 -.323E+01 0.386E-01 0.550E+00 0.328E+00 0.112E-05 -.110E-03 0.323E-04 -.740E-01 0.862E+02 -.132E+01 0.659E-01 -.865E+02 0.897E+00 0.222E-01 0.309E+00 0.314E+00 0.132E-05 -.383E-04 -.142E-04 -.393E+00 0.143E+03 -.249E+01 0.370E+00 -.144E+03 0.276E+01 0.272E-01 0.572E+00 -.305E+00 -.155E-05 -.131E-03 0.445E-05 -.218E+00 0.892E+02 -.126E-01 0.337E+00 -.889E+02 0.151E+00 -.852E-01 -.318E+00 -.115E+00 0.532E-05 -.377E-04 -.491E-05 -.470E+01 -.286E+01 0.469E+02 0.476E+01 0.672E+00 -.504E+02 -.949E-01 0.227E+01 0.357E+01 -.408E-05 0.102E-03 0.107E-03 -.857E+01 -.413E+02 -.318E+02 0.862E+01 0.399E+02 0.336E+02 -.137E+00 0.146E+01 -.180E+01 -.244E-05 -.436E-04 0.108E-03 0.104E+01 0.314E+02 0.689E+00 -.965E+00 -.307E+02 -.130E+01 -.558E-01 -.717E+00 0.631E+00 0.387E-05 0.149E-04 -.103E-04 -.262E+01 0.211E+03 0.509E+02 0.262E+01 -.210E+03 -.526E+02 0.270E-02 -.113E+01 0.166E+01 -.142E-06 0.202E-04 -.119E-03 -.201E+01 0.289E+02 -.113E+01 0.194E+01 -.284E+02 0.150E+01 0.460E-01 -.486E+00 -.363E+00 -.436E-05 0.833E-05 0.860E-06 -.277E+01 0.213E+03 -.494E+02 0.276E+01 -.212E+03 0.510E+02 0.187E-01 -.133E+01 -.164E+01 0.370E-05 0.247E-05 -.383E-04 -.248E+00 0.143E+03 0.324E+01 0.210E+00 -.144E+03 -.333E+01 0.415E-01 0.274E+00 0.149E+00 -.401E-06 -.569E-04 -.265E-04 0.388E+00 0.895E+02 0.588E+00 -.379E+00 -.892E+02 -.720E+00 -.517E-04 -.322E+00 0.994E-01 0.889E-06 -.191E-04 0.113E-04 -.339E+00 0.143E+03 -.395E+01 0.339E+00 -.143E+03 0.401E+01 0.983E-02 0.357E+00 -.100E+00 0.136E-05 -.396E-04 -.993E-05 -.404E+00 0.845E+02 0.196E+01 0.438E+00 -.849E+02 -.131E+01 -.261E-01 0.383E+00 -.576E+00 -.964E-06 -.177E-04 0.116E-04 0.826E+01 -.356E+02 0.302E+02 -.878E+01 0.342E+02 -.320E+02 0.475E+00 0.145E+01 0.188E+01 0.974E-05 0.262E-04 -.737E-04 -.789E+01 -.944E+01 -.467E+02 0.809E+01 0.722E+01 0.505E+02 -.157E+00 0.219E+01 -.371E+01 -.414E-05 -.666E-04 0.228E-04 0.998E+00 0.313E+02 -.539E+00 -.103E+01 -.310E+02 0.456E+00 0.592E-01 -.190E+00 0.131E+00 -.236E-05 0.973E-04 0.226E-04 -.276E+01 0.214E+03 0.498E+02 0.274E+01 -.213E+03 -.514E+02 0.209E-01 -.139E+01 0.164E+01 0.202E-05 0.742E-04 0.119E-03 -.224E+01 0.279E+02 -.167E+01 0.222E+01 -.278E+02 0.156E+01 0.451E-01 -.148E+00 0.325E-01 0.321E-05 0.941E-04 -.105E-04 -.272E+01 0.212E+03 -.514E+02 0.271E+01 -.211E+03 0.531E+02 0.217E-01 -.111E+01 -.169E+01 -.574E-05 0.137E-03 0.709E-04 0.878E+01 -.326E+03 -.550E+02 -.978E+01 0.325E+03 0.549E+02 0.120E+01 0.164E+01 -.123E-01 0.795E-05 -.884E-04 -.136E-03 -.364E+01 -.176E+03 0.182E+02 0.487E+01 0.165E+03 -.125E+01 -.109E+01 0.111E+02 -.171E+02 -.461E-04 0.164E-03 0.157E-03 0.214E+01 -.449E+03 0.130E+01 0.200E+02 0.471E+03 0.608E+01 -.221E+02 -.215E+02 -.741E+01 0.584E-04 -.362E-03 0.202E-03 0.257E+02 0.625E+03 0.500E+02 -.493E+02 -.646E+03 -.565E+02 0.235E+02 0.209E+02 0.652E+01 0.371E-04 0.583E-03 -.391E-03 0.261E+02 0.626E+03 -.498E+02 -.498E+02 -.647E+03 0.565E+02 0.237E+02 0.210E+02 -.672E+01 0.340E-04 0.112E-03 0.393E-04 -.635E+01 -.438E+03 0.132E+02 0.288E+02 0.458E+03 -.202E+02 -.225E+02 -.206E+02 0.707E+01 0.592E-04 -.224E-03 -.220E-03 -.218E+02 -.358E+03 -.900E+02 0.575E+02 0.366E+03 0.868E+02 -.357E+02 -.776E+01 0.342E+01 0.744E-04 -.910E-04 -.197E-03 0.260E+02 0.626E+03 0.504E+02 -.497E+02 -.647E+03 -.570E+02 0.237E+02 0.210E+02 0.664E+01 0.167E-04 0.279E-03 0.300E-03 0.258E+02 0.621E+03 -.503E+02 -.493E+02 -.642E+03 0.565E+02 0.235E+02 0.206E+02 -.621E+01 0.395E-04 0.792E-03 0.466E-04 0.226E+02 -.292E+03 0.425E+02 -.497E+02 0.289E+03 -.185E+02 0.270E+02 0.270E+01 -.241E+02 0.540E-05 -.102E-03 0.188E-03 -.485E+02 -.448E+03 -.130E+02 0.698E+02 0.470E+03 0.201E+02 -.213E+02 -.221E+02 -.710E+01 -.602E-04 -.319E-03 0.164E-03 0.256E+02 0.625E+03 0.501E+02 -.491E+02 -.646E+03 -.565E+02 0.235E+02 0.210E+02 0.649E+01 0.103E-04 0.596E-03 -.399E-03 0.259E+02 0.626E+03 -.498E+02 -.495E+02 -.647E+03 0.564E+02 0.237E+02 0.210E+02 -.668E+01 0.434E-04 0.120E-03 0.411E-04 -.403E+02 -.460E+03 0.870E+01 0.622E+02 0.481E+03 -.153E+02 -.220E+02 -.211E+02 0.657E+01 -.492E-04 -.361E-03 -.254E-03 0.215E+01 -.194E+03 -.363E+02 -.585E+01 0.184E+03 0.204E+02 0.365E+01 0.992E+01 0.160E+02 -.576E-05 0.971E-04 -.775E-04 0.259E+02 0.626E+03 0.505E+02 -.496E+02 -.647E+03 -.571E+02 0.237E+02 0.210E+02 0.664E+01 0.175E-04 0.310E-03 0.320E-03 0.258E+02 0.623E+03 -.504E+02 -.493E+02 -.643E+03 0.566E+02 0.235E+02 0.207E+02 -.624E+01 0.958E-05 0.790E-03 0.494E-04 0.400E+02 -.835E+02 0.334E+02 -.451E+02 0.843E+02 -.380E+02 0.504E+01 -.756E+00 0.459E+01 0.300E-05 -.846E-04 0.106E-05 -.411E+02 0.109E+03 -.311E+02 0.463E+02 -.110E+03 0.358E+02 -.524E+01 0.768E+00 -.468E+01 -.314E-04 0.134E-03 -.721E-04 -.415E+02 0.110E+03 0.314E+02 0.467E+02 -.110E+03 -.361E+02 -.527E+01 0.823E+00 0.471E+01 0.139E-04 0.356E-04 0.138E-04 0.427E+02 -.849E+02 -.284E+02 -.478E+02 0.859E+02 0.327E+02 0.516E+01 -.101E+01 -.442E+01 0.342E-04 -.711E-04 -.304E-04 0.557E+02 -.105E+03 -.242E+01 -.624E+02 0.110E+03 0.158E+00 0.662E+01 -.449E+01 0.220E+01 -.576E-04 -.886E-05 -.589E-04 -.414E+02 0.109E+03 -.312E+02 0.467E+02 -.110E+03 0.359E+02 -.526E+01 0.818E+00 -.470E+01 0.156E-04 0.474E-04 0.584E-04 -.410E+02 0.109E+03 0.307E+02 0.462E+02 -.110E+03 -.353E+02 -.524E+01 0.818E+00 0.466E+01 0.125E-04 0.137E-03 -.331E-04 -.404E+02 -.120E+03 0.314E+02 0.459E+02 0.126E+03 -.324E+02 -.546E+01 -.609E+01 0.104E+01 0.682E-04 -.725E-05 0.424E-04 0.361E+02 -.797E+02 0.316E+02 -.411E+02 0.804E+02 -.359E+02 0.499E+01 -.680E+00 0.443E+01 -.361E-04 -.622E-04 -.279E-04 -.412E+02 0.109E+03 -.311E+02 0.464E+02 -.110E+03 0.357E+02 -.525E+01 0.800E+00 -.468E+01 -.683E-05 0.127E-03 -.500E-04 -.414E+02 0.109E+03 0.314E+02 0.467E+02 -.110E+03 -.360E+02 -.526E+01 0.812E+00 0.471E+01 0.436E-04 0.341E-04 -.116E-04 0.352E+02 -.833E+02 -.330E+02 -.401E+02 0.841E+02 0.375E+02 0.499E+01 -.775E+00 -.452E+01 -.991E-05 -.778E-04 -.217E-04 -.414E+02 0.109E+03 -.313E+02 0.467E+02 -.110E+03 0.360E+02 -.526E+01 0.808E+00 -.471E+01 -.160E-05 0.441E-04 0.397E-04 -.410E+02 0.109E+03 0.307E+02 0.462E+02 -.109E+03 -.354E+02 -.523E+01 0.796E+00 0.466E+01 -.167E-05 0.139E-03 -.277E-04 0.123E+02 -.357E+02 0.456E+01 -.119E+02 0.258E+02 -.650E+01 -.353E+00 0.885E+01 0.174E+01 0.219E-04 -.216E-03 -.393E-04 0.106E+03 -.473E+03 -.650E+02 -.121E+03 0.478E+03 0.785E+02 0.151E+02 -.500E+01 -.129E+02 -.162E-03 -.562E-03 0.122E-03 -.236E+03 -.756E+03 -.118E+03 0.279E+03 0.773E+03 0.112E+03 -.432E+02 -.165E+02 0.695E+01 0.635E-05 -.885E-03 -.236E-03 0.205E+02 -.795E+03 0.356E+03 -.172E+02 0.816E+03 -.401E+03 -.308E+01 -.213E+02 0.448E+02 0.109E-03 -.921E-03 0.603E-03 0.682E+02 -.792E+03 -.344E+03 -.846E+02 0.815E+03 0.385E+03 0.164E+02 -.227E+02 -.408E+02 -.183E-03 -.904E-03 -.429E-03 0.188E+03 -.764E+03 0.106E+02 -.228E+03 0.779E+03 0.363E+01 0.400E+02 -.148E+02 -.142E+02 0.134E-03 -.820E-03 0.300E-03 0.520E+02 -.805E+03 -.715E+02 -.543E+02 0.860E+03 0.822E+02 0.218E+01 -.537E+02 -.105E+02 0.140E-03 -.943E-03 -.246E-03 -.228E+03 -.894E+03 0.283E+03 0.260E+03 0.916E+03 -.309E+03 -.313E+02 -.223E+02 0.256E+02 0.461E-04 -.779E-03 0.945E-04 ----------------------------------------------------------------------------------------------- -.689E+02 0.511E+02 0.175E+02 -.227E-12 0.352E-11 -.114E-12 0.690E+02 -.511E+02 -.175E+02 0.363E-03 -.369E-02 0.267E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50464 7.78913 0.68753 -0.005518 0.022829 0.037906 6.50881 9.75602 4.81547 -0.008231 -0.029318 -0.038824 0.75689 7.78488 2.08889 -0.000552 0.002867 -0.030065 0.75568 9.71615 3.44726 -0.023301 -0.006274 0.019610 6.55131 13.67128 4.73144 -0.020907 0.124356 0.064015 0.77496 13.59535 3.33141 0.049383 0.026064 -0.006177 6.51589 11.63685 0.68210 -0.000805 -0.038663 0.025624 6.47655 5.81582 4.79003 0.004868 -0.002558 0.001992 0.75212 11.61408 2.07274 0.012011 -0.042133 -0.076553 0.72846 5.79754 3.40514 -0.002569 0.003935 -0.003343 2.54722 16.58608 5.58923 -0.276511 0.838865 0.053650 6.50805 7.79833 6.12414 0.002448 -0.006209 0.035777 6.51066 9.72728 10.16864 -0.005171 -0.025946 -0.050507 0.76211 7.82148 7.51660 -0.017132 -0.045435 -0.058451 0.76297 9.80004 8.80572 -0.005814 -0.073916 0.087463 6.53052 13.64165 10.25568 -0.042845 -0.028487 0.180409 0.81284 13.70302 8.96053 0.086381 0.267625 -0.244777 6.51663 11.73839 6.11265 -0.014659 0.019931 0.063385 6.47610 5.79691 10.21357 0.006707 0.012662 -0.000543 0.75868 11.79018 7.51391 -0.023498 -0.017649 -0.022886 0.73067 5.82218 8.83247 0.004390 0.004049 0.003341 2.67243 7.78618 0.68752 0.012366 0.002036 0.042170 2.67287 9.75828 4.80838 0.013583 -0.059382 -0.109860 4.58843 7.79094 2.09111 0.003296 0.007707 -0.027717 4.59522 9.72508 3.45084 0.033746 -0.033457 0.024032 2.70582 13.59173 4.66531 -0.033205 0.075326 0.024658 4.65588 13.61463 3.34429 -0.088024 0.066164 0.006396 2.69037 11.59789 0.73898 0.014037 0.005331 0.016441 2.64401 5.81589 4.78875 -0.000129 -0.017472 -0.007628 4.62149 11.62212 2.07693 -0.020956 0.009033 0.005265 4.55998 5.80143 3.40680 0.007176 0.013919 -0.015024 2.67225 7.80104 6.11588 0.003105 -0.036787 0.058163 2.67565 9.72297 10.17396 0.008024 -0.001924 -0.032568 4.58727 7.80931 7.50967 0.010171 -0.008970 -0.044687 4.59167 9.78044 8.80987 0.007960 -0.045119 0.072414 2.70824 13.58038 10.32366 -0.047503 0.053079 0.042368 4.58880 13.65724 8.92894 0.040495 -0.033769 0.053324 2.66882 11.71584 6.12387 0.022146 0.149497 0.047921 2.64496 5.79570 10.21506 0.006130 -0.002394 0.005057 4.59413 11.75723 7.49711 0.023710 -0.038597 -0.080046 4.55956 5.81648 8.83122 0.004696 -0.006262 0.010235 4.64832 16.67389 7.97798 0.197487 0.421051 -0.177954 2.64576 14.99833 5.59838 0.138529 -0.430303 -0.172813 0.84667 14.94553 2.31200 -0.027126 -0.061017 -0.025938 2.56312 4.51190 5.86026 0.017368 0.004985 0.040039 0.64517 4.48460 2.34376 0.021598 0.012393 -0.029685 2.78874 14.92327 0.50917 -0.016346 -0.019285 0.058170 1.02972 15.18717 8.19559 -0.033720 -0.358068 0.184428 2.56210 4.48598 0.44245 0.019590 0.002314 0.029241 0.64830 4.52947 7.74685 0.020302 0.018231 -0.033503 6.51995 15.02630 5.72808 -0.052296 -0.197472 -0.110602 4.69614 14.95991 2.31951 -0.008960 -0.089416 -0.011309 6.39380 4.51328 5.86330 0.020855 0.001669 0.034318 4.47861 4.48989 2.34361 0.022214 0.012300 -0.027409 6.59103 14.96076 0.47568 -0.027869 -0.008464 0.009369 4.52687 15.07528 8.03012 -0.051908 0.050890 0.147262 6.39334 4.48663 0.44085 0.025195 0.019943 0.023864 4.47879 4.52172 7.74861 0.019854 0.010427 -0.034204 0.09138 15.02347 1.64433 0.005921 0.037941 0.042213 7.15257 4.43565 6.51941 -0.018031 0.004971 -0.021890 1.40215 4.40000 1.68785 -0.019335 0.010141 0.025526 2.01608 15.03681 1.15115 0.059187 -0.027717 -0.049347 0.23456 15.69009 7.94588 -0.077539 0.099900 -0.062092 7.15056 4.40249 1.09678 -0.023332 0.008519 -0.026666 1.40805 4.44444 7.09239 -0.020595 0.010494 0.027659 7.17885 15.72870 5.58097 0.025957 0.104195 -0.014145 3.93023 15.02710 1.65701 0.037523 0.010397 0.066569 3.32193 4.42997 6.51539 -0.018772 0.010325 -0.020651 5.23565 4.40664 1.68752 -0.023619 0.006504 0.025867 5.83273 15.04197 1.14242 0.035983 -0.009308 -0.047601 3.31901 4.40333 1.09873 -0.020815 0.008650 -0.025698 5.23830 4.43996 7.09346 -0.018051 0.007022 0.025220 3.17483 19.18061 7.25159 0.041006 -0.977881 -0.200259 3.73670 17.37394 6.63139 -0.495780 -0.551774 0.531586 6.16811 17.15087 7.76392 -0.237821 -0.302900 0.290460 2.66235 17.24312 4.14819 0.205255 -0.115824 -0.031827 4.11962 17.37490 9.30348 0.015730 -0.196270 0.068038 1.06852 17.00600 6.07903 0.173945 -0.060678 0.002030 3.13665 20.09357 7.43142 -0.083153 0.946157 0.202577 4.72522 17.99554 5.81297 0.432069 0.482406 -0.842802 ----------------------------------------------------------------------------------- total drift: 0.047307 -0.009839 0.016562 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6987323126 eV energy without entropy= -445.7018767850 energy(sigma->0) = -445.69978047 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.925 0.057 1.705 2 0.722 0.931 0.062 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.718 5 0.705 0.923 0.153 1.781 6 0.708 0.933 0.149 1.790 7 0.724 0.943 0.060 1.726 8 0.706 0.915 0.147 1.769 9 0.723 0.946 0.061 1.730 10 0.706 0.917 0.148 1.770 11 0.630 0.957 0.487 2.075 12 0.724 0.929 0.057 1.710 13 0.722 0.934 0.062 1.718 14 0.724 0.926 0.057 1.707 15 0.722 0.927 0.061 1.710 16 0.708 0.929 0.149 1.786 17 0.706 0.923 0.153 1.782 18 0.723 0.928 0.057 1.708 19 0.706 0.916 0.148 1.770 20 0.724 0.924 0.056 1.704 21 0.706 0.915 0.147 1.768 22 0.723 0.926 0.057 1.707 23 0.722 0.932 0.062 1.715 24 0.723 0.925 0.057 1.705 25 0.722 0.933 0.062 1.717 26 0.709 0.910 0.148 1.767 27 0.708 0.927 0.149 1.784 28 0.723 0.949 0.061 1.733 29 0.706 0.916 0.148 1.770 30 0.723 0.945 0.060 1.729 31 0.706 0.917 0.148 1.770 32 0.724 0.929 0.058 1.711 33 0.722 0.934 0.062 1.718 34 0.724 0.927 0.057 1.708 35 0.722 0.927 0.061 1.711 36 0.708 0.936 0.151 1.795 37 0.706 0.913 0.152 1.772 38 0.722 0.931 0.058 1.711 39 0.706 0.918 0.148 1.772 40 0.722 0.926 0.057 1.705 41 0.706 0.915 0.148 1.769 42 0.627 0.950 0.482 2.059 43 1.238 2.974 0.006 4.218 44 1.248 2.930 0.009 4.186 45 1.247 2.931 0.009 4.187 46 1.247 2.930 0.009 4.186 47 1.247 2.933 0.009 4.189 48 1.248 2.929 0.010 4.188 49 1.247 2.930 0.009 4.186 50 1.247 2.931 0.009 4.187 51 1.246 2.934 0.010 4.190 52 1.248 2.929 0.009 4.186 53 1.247 2.931 0.009 4.187 54 1.247 2.930 0.009 4.186 55 1.247 2.930 0.009 4.186 56 1.237 2.971 0.005 4.213 57 1.247 2.930 0.009 4.186 58 1.247 2.931 0.009 4.187 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.151 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.144 66 0.150 0.006 0.000 0.157 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.138 0.006 0.000 0.145 73 0.148 0.008 0.001 0.156 74 0.986 2.071 0.022 3.079 75 1.474 3.748 0.005 5.227 76 1.475 3.748 0.006 5.229 77 1.476 3.746 0.006 5.228 78 1.473 3.751 0.005 5.230 79 1.472 3.756 0.008 5.236 80 1.492 3.649 0.011 5.152 -------------------------------------------------- tot 61.80 110.52 4.99 177.31 total amount of memory used by VASP MPI-rank0 810196. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9181. 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): 724.925 User time (sec): 723.337 System time (sec): 1.588 Elapsed time (sec): 725.016 Maximum memory used (kb): 1591560. Average memory used (kb): N/A Minor page faults: 161760 Major page faults: 0 Voluntary context switches: 7749