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 21:50:39 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- 25 2.35 4 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 1.67 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 0.460 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 7 2.35 28 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.332 0.656 0.516- 76 1.58 78 1.61 43 1.61 74 1.76 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 15 2.35 35 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 0.947- 55 1.69 17 2.34 37 2.35 7 2.37 17 0.106 0.541 0.827- 48 1.67 16 2.34 36 2.34 20 2.41 18 0.850 0.463 0.564- 20 2.37 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 0.465 0.693- 38 2.36 18 2.37 15 2.37 17 2.41 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 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 0.431- 43 1.68 6 2.35 27 2.36 38 2.38 27 0.607 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 15 2.35 35 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37 36 0.354 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 0.606 0.659 0.736- 77 1.59 75 1.60 56 1.62 74 1.76 43 0.345 0.592 0.515- 11 1.61 26 1.68 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 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.69 48 0.134 0.599 0.756- 63 0.98 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.715- 65 1.01 21 1.69 51 0.851 0.593 0.528- 66 0.98 5 1.67 52 0.613 0.591 0.214- 67 1.02 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.591 0.595 0.741- 42 1.62 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.030 0.620 0.733- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.937 0.621 0.515- 51 0.98 67 0.513 0.593 0.153- 52 1.02 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.655- 58 1.01 73 0.414 0.757 0.669- 79 0.95 74 0.488 0.686 0.612- 80 1.44 42 1.76 11 1.76 75 0.805 0.677 0.717- 42 1.60 76 0.349 0.680 0.383- 11 1.58 77 0.537 0.686 0.859- 42 1.59 78 0.139 0.671 0.561- 11 1.61 79 0.409 0.794 0.686- 73 0.95 80 0.617 0.711 0.535- 74 1.44 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) 0.848844080 0.307583410 0.063431850 0.849314600 0.385206160 0.444360610 0.098786030 0.307387590 0.192784680 0.098524130 0.383655910 0.318077390 0.854956440 0.539883290 0.436689870 0.101065770 0.536748790 0.307326330 0.850165130 0.459504620 0.062820400 0.845174430 0.229645670 0.441990470 0.097950290 0.458544820 0.191075220 0.095068000 0.228934480 0.314229630 0.331707420 0.655654140 0.515877050 0.849304190 0.307911410 0.565104460 0.849654610 0.384110080 0.938275670 0.099461320 0.308830730 0.693599250 0.099521070 0.386881640 0.812517960 0.852260970 0.538613530 0.946618230 0.105968270 0.541136140 0.826922990 0.850321610 0.463463690 0.564017240 0.845134080 0.228911430 0.942425810 0.098962250 0.465344660 0.693306780 0.095384060 0.229929950 0.814982510 0.348760480 0.307426810 0.063433950 0.348880830 0.385192690 0.443527720 0.598792590 0.307667080 0.193029670 0.599771430 0.384039010 0.318404730 0.352849740 0.536780630 0.430592440 0.607404780 0.537529550 0.308646690 0.351261150 0.457913400 0.068309870 0.345032480 0.229652450 0.441868110 0.603272540 0.458880290 0.191594210 0.595066010 0.229088400 0.314359390 0.348707090 0.307983560 0.564350190 0.349115390 0.383904720 0.938770150 0.598622450 0.308345480 0.692922720 0.599239390 0.386153120 0.812935520 0.353975480 0.536269920 0.952702960 0.599468690 0.539127890 0.824140490 0.348329310 0.462511550 0.565090330 0.345156910 0.228852680 0.942575960 0.599561500 0.464191990 0.691901670 0.595007210 0.229678940 0.814905500 0.606240450 0.658737930 0.736335660 0.345336430 0.592302060 0.515360420 0.110415320 0.590017310 0.213396870 0.334491480 0.178193800 0.540790840 0.084221310 0.177114890 0.216236260 0.364031730 0.589201130 0.047118040 0.133643760 0.599357330 0.756470630 0.334371000 0.177159690 0.040857450 0.084628530 0.178894180 0.714811340 0.850539820 0.593102240 0.528369210 0.612767100 0.590584100 0.214169780 0.834395060 0.178232070 0.541060300 0.584462500 0.177314450 0.216227980 0.860121270 0.590703550 0.043779440 0.590938140 0.595127510 0.741313720 0.834324770 0.177194650 0.040698520 0.584492520 0.178576530 0.714967170 0.011858730 0.593279500 0.151794540 0.933381790 0.175139830 0.601556730 0.182976100 0.173736770 0.155765080 0.263059840 0.593752860 0.106247330 0.030382570 0.619737180 0.732901550 0.933104690 0.173833200 0.101179020 0.183741110 0.175495770 0.654477130 0.936854390 0.621212190 0.514796760 0.512877780 0.593394550 0.152937390 0.433497170 0.174926150 0.601186050 0.683223560 0.173996670 0.155732930 0.761169100 0.593931820 0.105324240 0.433117960 0.173867440 0.101366930 0.683581850 0.175312970 0.654565350 0.413719700 0.757084500 0.669225300 0.488294470 0.685810380 0.612135600 0.804630380 0.676777640 0.716782670 0.348811610 0.680492980 0.382890610 0.537105270 0.686031690 0.858914590 0.138865060 0.671335210 0.561358960 0.409109440 0.793807480 0.686054860 0.617454610 0.710591780 0.534597370 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) 0.84884408 0.30758341 0.06343185 0.84931460 0.38520616 0.44436061 0.09878603 0.30738759 0.19278468 0.09852413 0.38365591 0.31807739 0.85495644 0.53988329 0.43668987 0.10106577 0.53674879 0.30732633 0.85016513 0.45950462 0.06282040 0.84517443 0.22964567 0.44199047 0.09795029 0.45854482 0.19107522 0.09506800 0.22893448 0.31422963 0.33170742 0.65565414 0.51587705 0.84930419 0.30791141 0.56510446 0.84965461 0.38411008 0.93827567 0.09946132 0.30883073 0.69359925 0.09952107 0.38688164 0.81251796 0.85226097 0.53861353 0.94661823 0.10596827 0.54113614 0.82692299 0.85032161 0.46346369 0.56401724 0.84513408 0.22891143 0.94242581 0.09896225 0.46534466 0.69330678 0.09538406 0.22992995 0.81498251 0.34876048 0.30742681 0.06343395 0.34888083 0.38519269 0.44352772 0.59879259 0.30766708 0.19302967 0.59977143 0.38403901 0.31840473 0.35284974 0.53678063 0.43059244 0.60740478 0.53752955 0.30864669 0.35126115 0.45791340 0.06830987 0.34503248 0.22965245 0.44186811 0.60327254 0.45888029 0.19159421 0.59506601 0.22908840 0.31435939 0.34870709 0.30798356 0.56435019 0.34911539 0.38390472 0.93877015 0.59862245 0.30834548 0.69292272 0.59923939 0.38615312 0.81293552 0.35397548 0.53626992 0.95270296 0.59946869 0.53912789 0.82414049 0.34832931 0.46251155 0.56509033 0.34515691 0.22885268 0.94257596 0.59956150 0.46419199 0.69190167 0.59500721 0.22967894 0.81490550 0.60624045 0.65873793 0.73633566 0.34533643 0.59230206 0.51536042 0.11041532 0.59001731 0.21339687 0.33449148 0.17819380 0.54079084 0.08422131 0.17711489 0.21623626 0.36403173 0.58920113 0.04711804 0.13364376 0.59935733 0.75647063 0.33437100 0.17715969 0.04085745 0.08462853 0.17889418 0.71481134 0.85053982 0.59310224 0.52836921 0.61276710 0.59058410 0.21416978 0.83439506 0.17823207 0.54106030 0.58446250 0.17731445 0.21622798 0.86012127 0.59070355 0.04377944 0.59093814 0.59512751 0.74131372 0.83432477 0.17719465 0.04069852 0.58449252 0.17857653 0.71496717 0.01185873 0.59327950 0.15179454 0.93338179 0.17513983 0.60155673 0.18297610 0.17373677 0.15576508 0.26305984 0.59375286 0.10624733 0.03038257 0.61973718 0.73290155 0.93310469 0.17383320 0.10117902 0.18374111 0.17549577 0.65447713 0.93685439 0.62121219 0.51479676 0.51287778 0.59339455 0.15293739 0.43349717 0.17492615 0.60118605 0.68322356 0.17399667 0.15573293 0.76116910 0.59393182 0.10532424 0.43311796 0.17386744 0.10136693 0.68358185 0.17531297 0.65456535 0.41371970 0.75708450 0.66922530 0.48829447 0.68581038 0.61213560 0.80463038 0.67677764 0.71678267 0.34881161 0.68049298 0.38289061 0.53710527 0.68603169 0.85891459 0.13886506 0.67133521 0.56135896 0.40910944 0.79380748 0.68605486 0.61745461 0.71059178 0.53459737 position of ions in cartesian coordinates (Angst): 6.50477707 7.78991896 0.68742745 6.50838271 9.75580825 4.81565146 0.75700723 7.78495958 2.08925770 0.75500026 9.71654631 3.44708738 6.55161670 13.67319218 4.73252166 0.77447710 13.59380721 3.33057534 6.51490041 11.63750591 0.68080101 6.47665617 5.81605217 4.78996564 0.75060287 11.61319782 2.07073184 0.72851559 5.79804043 3.40538820 2.54190713 16.60522788 5.59069372 6.50830294 7.79822595 6.12418396 6.51098824 9.72804871 10.16833739 0.76218204 7.82150883 7.51671541 0.76263991 9.79824179 8.80546839 6.53096104 13.64103398 10.25874788 0.81204545 13.70492211 8.96157944 6.51609953 11.73777411 6.11240147 6.47634697 5.79745666 10.21331353 0.75835762 11.78541193 7.51354583 0.73093759 5.82325190 8.83217736 2.67258643 7.78595288 0.68745021 2.67350869 9.75546711 4.80662522 4.58860750 7.79203800 2.09191272 4.59610845 9.72624878 3.45063484 2.70392284 13.59461359 4.66644223 4.65460357 13.61358089 3.34488443 2.69174932 11.59720635 0.74029182 2.64401840 5.81622388 4.78863959 4.62293780 11.62169400 2.07635627 4.56005034 5.80193864 3.40679444 2.67217730 7.80005324 6.11600974 2.67530615 9.72284772 10.17369620 4.58730370 7.80921930 7.50938368 4.59203137 9.77979115 8.80999359 2.71254950 13.58167925 10.32468968 4.59378852 13.65406077 8.93142477 2.66928234 11.71366002 6.12403083 2.64497192 5.79596874 10.21494075 4.59449973 11.75621918 7.49831829 4.55959975 5.81689477 8.83134278 4.64568119 16.68332856 7.97986099 2.64634760 15.00076043 5.58509487 0.84612364 14.94289640 2.31263736 2.56324166 4.51297182 5.86069094 0.64539632 4.48564713 2.34340857 2.78961155 14.92222566 0.51063045 1.02412550 15.17944361 8.19806890 2.56231841 4.48678174 0.44278281 0.64851689 4.53070978 7.74659634 6.51777169 15.02102595 5.72607450 4.69569556 14.95725103 2.32101359 6.39405278 4.51394105 5.86361115 4.47879458 4.49070122 2.34331884 6.59119530 14.96027625 0.47444917 4.52841806 15.07231834 8.03380953 6.39351414 4.48766714 0.44106044 4.47902463 4.52266491 7.74828511 0.09087463 15.02551527 1.64503690 7.15259799 4.43562636 6.51922669 1.40216415 4.40009218 1.68806667 2.01585386 15.03750368 1.15142994 0.23282467 15.69558777 7.94264465 7.15047455 4.40253439 1.09650335 1.40802650 4.44464097 7.09273882 7.17920888 15.73294417 5.57898634 3.93023372 15.02842905 1.65742226 3.32193216 4.43021466 6.51520953 5.23561046 4.40667446 1.68771825 5.83291493 15.04203606 1.14142617 3.31902624 4.40340156 1.09853978 5.23835607 4.44001134 7.09369488 3.17037543 19.17407346 7.25256857 3.74184935 17.36897085 6.63387265 6.16596306 17.14020587 7.76796016 2.67297825 17.23430131 4.14948509 4.11589139 17.37457579 9.30828073 1.06413684 17.00236980 6.08359300 3.13504655 20.10412700 7.43495489 4.73161642 17.99658954 5.79357069 -------------------------------------------------------------------------------------------------------- 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 810201. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9186. 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 2342 Maximum index for augmentation-charges 4209 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2092192E+04 (-0.1161359E+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 = 23159.40362279 -Hartree energ DENC = -37335.39216504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32720764 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01543364 eigenvalues EBANDS = -542.21846362 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2092.19212103 eV energy without entropy = 2092.20755466 energy(sigma->0) = 2092.19726557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2233010E+04 (-0.2143556E+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 = 23159.40362279 -Hartree energ DENC = -37335.39216504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32720764 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00479482 eigenvalues EBANDS = -2775.24838292 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.81756981 eV energy without entropy = -140.82236464 energy(sigma->0) = -140.81916809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3215981E+03 (-0.3183821E+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 = 23159.40362279 -Hartree energ DENC = -37335.39216504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32720764 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00314895 eigenvalues EBANDS = -3096.84485693 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.41568969 eV energy without entropy = -462.41883865 energy(sigma->0) = -462.41673935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1249636E+02 (-0.1243127E+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 = 23159.40362279 -Hartree energ DENC = -37335.39216504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32720764 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00341592 eigenvalues EBANDS = -3109.34148208 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.91204789 eV energy without entropy = -474.91546380 energy(sigma->0) = -474.91318653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4771761E+00 (-0.4766297E+00) number of electron 326.0000066 magnetization augmentation part 11.8275705 magnetization Broyden mixing: rms(total) = 0.42151E+01 rms(broyden)= 0.42110E+01 rms(prec ) = 0.43692E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37335.39216504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32720764 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00342759 eigenvalues EBANDS = -3109.81866986 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.38922399 eV energy without entropy = -475.39265158 energy(sigma->0) = -475.39036652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2926689E+02 (-0.1261715E+02) number of electron 326.0000055 magnetization augmentation part 9.4914960 magnetization Broyden mixing: rms(total) = 0.24888E+01 rms(broyden)= 0.24878E+01 rms(prec ) = 0.25153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 1.0683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37729.77620248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.21570647 PAW double counting = 19910.92438759 -19241.48544652 entropy T*S EENTRO = 0.00383794 eigenvalues EBANDS = -2705.29011643 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.12233644 eV energy without entropy = -446.12617438 energy(sigma->0) = -446.12361575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1377999E+00 (-0.1557049E+01) number of electron 326.0000054 magnetization augmentation part 8.9344307 magnetization Broyden mixing: rms(total) = 0.10514E+01 rms(broyden)= 0.10512E+01 rms(prec ) = 0.10763E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 1.1960 1.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37798.40160017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.04971988 PAW double counting = 28282.05379943 -27612.68224782 entropy T*S EENTRO = 0.00329524 eigenvalues EBANDS = -2642.56859986 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.26013631 eV energy without entropy = -446.26343154 energy(sigma->0) = -446.26123472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.4995183E+00 (-0.1811356E+00) number of electron 326.0000054 magnetization augmentation part 9.1557229 magnetization Broyden mixing: rms(total) = 0.44915E+00 rms(broyden)= 0.44911E+00 rms(prec ) = 0.46246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 1.0382 1.0382 2.3424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37814.51933398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.01972818 PAW double counting = 31651.54355907 -30981.94575613 entropy T*S EENTRO = 0.00316105 eigenvalues EBANDS = -2628.14747316 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76061798 eV energy without entropy = -445.76377903 energy(sigma->0) = -445.76167166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.4541988E-01 (-0.5171004E-01) number of electron 326.0000054 magnetization augmentation part 9.2122729 magnetization Broyden mixing: rms(total) = 0.85531E-01 rms(broyden)= 0.85502E-01 rms(prec ) = 0.90673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4438 2.5051 1.0978 1.0978 1.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37862.55169335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17209708 PAW double counting = 34715.87771602 -34046.49463219 entropy T*S EENTRO = 0.00318333 eigenvalues EBANDS = -2584.00736599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71519809 eV energy without entropy = -445.71838142 energy(sigma->0) = -445.71625920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9067767E-02 (-0.1333932E-01) number of electron 326.0000054 magnetization augmentation part 9.1694973 magnetization Broyden mixing: rms(total) = 0.50952E-01 rms(broyden)= 0.50906E-01 rms(prec ) = 0.54389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 2.3830 1.7372 1.0074 1.0849 1.0849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37874.12616710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94272424 PAW double counting = 35100.82734435 -34431.39196020 entropy T*S EENTRO = 0.00317626 eigenvalues EBANDS = -2573.26488040 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72426586 eV energy without entropy = -445.72744212 energy(sigma->0) = -445.72532461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.3624124E-02 (-0.2058332E-02) number of electron 326.0000054 magnetization augmentation part 9.1844048 magnetization Broyden mixing: rms(total) = 0.18272E-01 rms(broyden)= 0.18258E-01 rms(prec ) = 0.21719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 2.5620 1.9876 1.1471 0.9927 1.0544 1.0544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37873.13682187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79446538 PAW double counting = 34932.90739029 -34263.35717633 entropy T*S EENTRO = 0.00316302 eigenvalues EBANDS = -2574.22440746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72788998 eV energy without entropy = -445.73105300 energy(sigma->0) = -445.72894432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2494608E-02 (-0.6222685E-03) number of electron 326.0000054 magnetization augmentation part 9.1865648 magnetization Broyden mixing: rms(total) = 0.10987E-01 rms(broyden)= 0.10983E-01 rms(prec ) = 0.13869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 2.7387 2.4322 0.9480 1.0994 1.0994 1.0532 1.0532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37876.49841618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98426904 PAW double counting = 34939.35397947 -34269.80163374 entropy T*S EENTRO = 0.00316156 eigenvalues EBANDS = -2571.05724173 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73038459 eV energy without entropy = -445.73354615 energy(sigma->0) = -445.73143844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2051569E-02 (-0.2693199E-03) number of electron 326.0000054 magnetization augmentation part 9.1808934 magnetization Broyden mixing: rms(total) = 0.61502E-02 rms(broyden)= 0.61444E-02 rms(prec ) = 0.84269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4236 2.6902 2.2679 1.1019 1.0406 1.1232 1.1232 1.0210 1.0210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37878.51080906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07180803 PAW double counting = 34920.68312324 -34251.12319874 entropy T*S EENTRO = 0.00315792 eigenvalues EBANDS = -2569.14201455 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73243616 eV energy without entropy = -445.73559408 energy(sigma->0) = -445.73348880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.9864825E-03 (-0.4878932E-04) number of electron 326.0000054 magnetization augmentation part 9.1834735 magnetization Broyden mixing: rms(total) = 0.43923E-02 rms(broyden)= 0.43904E-02 rms(prec ) = 0.66737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 2.9330 2.3171 1.7306 0.9578 0.9578 1.1077 1.1077 1.0164 1.0164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37878.54908976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06935407 PAW double counting = 34914.13681513 -34244.57918170 entropy T*S EENTRO = 0.00315798 eigenvalues EBANDS = -2569.09997536 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73342264 eV energy without entropy = -445.73658062 energy(sigma->0) = -445.73447530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2436191E-02 (-0.5532930E-04) number of electron 326.0000054 magnetization augmentation part 9.1821058 magnetization Broyden mixing: rms(total) = 0.32784E-02 rms(broyden)= 0.32768E-02 rms(prec ) = 0.45325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 3.2837 2.3479 2.3479 1.0295 1.0295 1.0786 1.0786 1.1251 0.8485 0.8485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37879.64192344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11519432 PAW double counting = 34901.71830249 -34232.17386898 entropy T*S EENTRO = 0.00315721 eigenvalues EBANDS = -2568.04221743 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73585883 eV energy without entropy = -445.73901604 energy(sigma->0) = -445.73691123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1572363E-02 (-0.3022062E-04) number of electron 326.0000054 magnetization augmentation part 9.1837070 magnetization Broyden mixing: rms(total) = 0.25111E-02 rms(broyden)= 0.25097E-02 rms(prec ) = 0.32106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4964 3.7358 2.5042 2.3240 0.9803 0.9803 1.1483 1.0206 1.0206 0.8667 0.9396 0.9396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37879.72367100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10996842 PAW double counting = 34895.32121360 -34225.77646010 entropy T*S EENTRO = 0.00315664 eigenvalues EBANDS = -2567.95713576 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73743120 eV energy without entropy = -445.74058784 energy(sigma->0) = -445.73848341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.8773857E-03 (-0.1309548E-04) number of electron 326.0000054 magnetization augmentation part 9.1851006 magnetization Broyden mixing: rms(total) = 0.19162E-02 rms(broyden)= 0.19152E-02 rms(prec ) = 0.23497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5275 4.1813 2.6030 2.2609 1.2041 1.2041 1.0631 1.0631 1.0169 1.0169 0.9285 0.8939 0.8939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37879.67307138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10583808 PAW double counting = 34897.24442547 -34227.69615721 entropy T*S EENTRO = 0.00315655 eigenvalues EBANDS = -2568.00799710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73830858 eV energy without entropy = -445.74146513 energy(sigma->0) = -445.73936077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5838362E-03 (-0.8706921E-05) number of electron 326.0000054 magnetization augmentation part 9.1847784 magnetization Broyden mixing: rms(total) = 0.14352E-02 rms(broyden)= 0.14343E-02 rms(prec ) = 0.17098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6285 5.2137 2.7376 2.2279 2.1402 0.9807 0.9807 0.9884 0.9884 1.0678 1.0678 0.9593 0.9089 0.9089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37879.60875051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10545235 PAW double counting = 34904.81304177 -34235.26376894 entropy T*S EENTRO = 0.00315649 eigenvalues EBANDS = -2568.07352056 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73889242 eV energy without entropy = -445.74204890 energy(sigma->0) = -445.73994458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1608 total energy-change (2. order) :-0.3983617E-03 (-0.4601427E-05) number of electron 326.0000054 magnetization augmentation part 9.1847566 magnetization Broyden mixing: rms(total) = 0.93716E-03 rms(broyden)= 0.93668E-03 rms(prec ) = 0.10744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6627 5.9856 2.9768 2.4091 2.1980 1.0517 1.0517 1.0165 1.0165 1.0846 0.9401 0.9401 0.8277 0.8896 0.8896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37879.45241887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10239718 PAW double counting = 34911.06624347 -34241.51665274 entropy T*S EENTRO = 0.00315669 eigenvalues EBANDS = -2568.22751350 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73929078 eV energy without entropy = -445.74244747 energy(sigma->0) = -445.74034301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.9430189E-04 (-0.3618712E-05) number of electron 326.0000054 magnetization augmentation part 9.1843973 magnetization Broyden mixing: rms(total) = 0.81940E-03 rms(broyden)= 0.81862E-03 rms(prec ) = 0.90379E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6126 6.1358 3.0415 2.3947 2.2573 1.0557 1.0557 1.0004 1.0004 1.0148 1.0148 0.9310 0.9310 0.8168 0.8168 0.7222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37879.36951271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10152662 PAW double counting = 34911.83444264 -34242.28580895 entropy T*S EENTRO = 0.00315683 eigenvalues EBANDS = -2568.30868650 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73938508 eV energy without entropy = -445.74254191 energy(sigma->0) = -445.74043736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3387264E-04 (-0.7146515E-06) number of electron 326.0000054 magnetization augmentation part 9.1844356 magnetization Broyden mixing: rms(total) = 0.56397E-03 rms(broyden)= 0.56384E-03 rms(prec ) = 0.64024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6622 6.7407 3.0289 2.3115 2.3115 1.3203 1.3203 1.0111 1.0111 1.0315 1.0315 0.9587 0.9587 1.0639 0.7965 0.8495 0.8495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37879.30836297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10007851 PAW double counting = 34911.29814391 -34241.74861816 entropy T*S EENTRO = 0.00315683 eigenvalues EBANDS = -2568.36931407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73941895 eV energy without entropy = -445.74257579 energy(sigma->0) = -445.74047123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.5589867E-04 (-0.8311900E-06) number of electron 326.0000054 magnetization augmentation part 9.1844635 magnetization Broyden mixing: rms(total) = 0.35430E-03 rms(broyden)= 0.35399E-03 rms(prec ) = 0.41061E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6733 7.1114 3.1333 2.3771 2.3771 1.8566 1.0237 1.0237 0.9076 0.9076 1.0553 1.0553 1.1200 1.1200 0.8469 0.8469 0.8986 0.7848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37879.22899054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10020620 PAW double counting = 34909.97161788 -34240.42167008 entropy T*S EENTRO = 0.00315683 eigenvalues EBANDS = -2568.44929214 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73947485 eV energy without entropy = -445.74263168 energy(sigma->0) = -445.74052713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.3238465E-04 (-0.3914895E-06) number of electron 326.0000054 magnetization augmentation part 9.1843625 magnetization Broyden mixing: rms(total) = 0.41739E-03 rms(broyden)= 0.41728E-03 rms(prec ) = 0.45189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6923 7.4003 3.2714 2.6913 2.3440 1.9632 1.0097 1.0097 1.1345 1.1345 1.0684 1.0684 0.9754 0.9754 1.0138 1.0138 0.8250 0.7813 0.7813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37879.16496695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10038719 PAW double counting = 34909.43637144 -34239.88653406 entropy T*S EENTRO = 0.00315680 eigenvalues EBANDS = -2568.51341864 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73950724 eV energy without entropy = -445.74266404 energy(sigma->0) = -445.74055950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.1769117E-04 (-0.2684172E-06) number of electron 326.0000054 magnetization augmentation part 9.1842799 magnetization Broyden mixing: rms(total) = 0.21981E-03 rms(broyden)= 0.21971E-03 rms(prec ) = 0.24233E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7044 7.6263 3.5126 2.8760 2.3904 2.0113 1.0642 1.0642 1.1428 1.1428 0.8859 0.8859 1.0856 1.0856 1.1913 0.8931 0.8931 0.9397 0.9397 0.7526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37879.11655535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10057397 PAW double counting = 34909.07778525 -34239.52851270 entropy T*S EENTRO = 0.00315678 eigenvalues EBANDS = -2568.56146988 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73952493 eV energy without entropy = -445.74268170 energy(sigma->0) = -445.74057719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1050634E-04 (-0.3301994E-06) number of electron 326.0000054 magnetization augmentation part 9.1842774 magnetization Broyden mixing: rms(total) = 0.21075E-03 rms(broyden)= 0.21051E-03 rms(prec ) = 0.22480E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6831 7.7000 3.8259 2.8799 2.2750 2.2750 1.0937 1.0937 1.0561 1.0561 1.1574 1.1574 1.0189 1.0189 0.9500 0.9500 0.9374 0.9374 0.7844 0.7844 0.7102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37879.07431021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09999437 PAW double counting = 34908.61534827 -34239.06614201 entropy T*S EENTRO = 0.00315677 eigenvalues EBANDS = -2568.60307961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73953543 eV energy without entropy = -445.74269220 energy(sigma->0) = -445.74058769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3404057E-05 (-0.6533001E-07) number of electron 326.0000054 magnetization augmentation part 9.1842774 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23159.40362279 -Hartree energ DENC = -37879.05807424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09978755 PAW double counting = 34908.53436821 -34238.98499554 entropy T*S EENTRO = 0.00315677 eigenvalues EBANDS = -2568.61927858 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73953884 eV energy without entropy = -445.74269561 energy(sigma->0) = -445.74059109 -------------------------------------------------------------------------------------------------------- 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 -89.2677 2 -89.3072 3 -89.2623 4 -89.2950 5 -89.5856 6 -89.5468 7 -89.1897 8 -89.6229 9 -89.1818 10 -89.6168 11 -91.4015 12 -89.2293 13 -89.2755 14 -89.2438 15 -89.3169 16 -89.5857 17 -89.5574 18 -89.3054 19 -89.6209 20 -89.3098 21 -89.6269 22 -89.2593 23 -89.3339 24 -89.2636 25 -89.2876 26 -89.7570 27 -89.5342 28 -89.1529 29 -89.6232 30 -89.1715 31 -89.6168 32 -89.2406 33 -89.2812 34 -89.2449 35 -89.3277 36 -89.5131 37 -89.8195 38 -89.3373 39 -89.6108 40 -89.3652 41 -89.6274 42 -91.3506 43 -76.8792 44 -76.4931 45 -76.4382 46 -76.4417 47 -76.4475 48 -76.3302 49 -76.4390 50 -76.4404 51 -76.4250 52 -76.4209 53 -76.4332 54 -76.4412 55 -76.4913 56 -76.9051 57 -76.4472 58 -76.4371 59 -39.7124 60 -39.7480 61 -39.7768 62 -39.6718 63 -40.3114 64 -39.7789 65 -39.7475 66 -40.4111 67 -39.5729 68 -39.7562 69 -39.7765 70 -39.6666 71 -39.7749 72 -39.7448 73 -39.8432 74 -70.9926 75 -81.5278 76 -81.4547 77 -81.3328 78 -81.7191 79 -79.4040 80 -81.8529 E-fermi : -0.0274 XC(G=0): -5.5328 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.3829 2.00000 2 -26.0426 2.00000 3 -25.8279 2.00000 4 -25.4993 2.00000 5 -25.3568 2.00000 6 -23.7935 2.00000 7 -21.2365 2.00000 8 -21.1684 2.00000 9 -21.1250 2.00000 10 -20.9848 2.00000 11 -20.8874 2.00000 12 -20.6874 2.00000 13 -20.6685 2.00000 14 -20.6521 2.00000 15 -20.6404 2.00000 16 -20.6385 2.00000 17 -20.6373 2.00000 18 -20.6327 2.00000 19 -20.5770 2.00000 20 -20.2028 2.00000 21 -20.1420 2.00000 22 -20.1136 2.00000 23 -16.4249 2.00000 24 -11.8570 2.00000 25 -11.2403 2.00000 26 -11.0509 2.00000 27 -10.7897 2.00000 28 -10.7413 2.00000 29 -10.5991 2.00000 30 -10.3337 2.00000 31 -10.2828 2.00000 32 -10.1681 2.00000 33 -10.0438 2.00000 34 -9.8713 2.00000 35 -9.8602 2.00000 36 -9.7306 2.00000 37 -9.7173 2.00000 38 -9.6276 2.00000 39 -9.6106 2.00000 40 -9.5694 2.00000 41 -9.4866 2.00000 42 -9.3429 2.00000 43 -9.1504 2.00000 44 -9.1458 2.00000 45 -9.0691 2.00000 46 -9.0473 2.00000 47 -8.9171 2.00000 48 -8.8872 2.00000 49 -8.8066 2.00000 50 -8.6604 2.00000 51 -8.6098 2.00000 52 -8.5689 2.00000 53 -8.3099 2.00000 54 -8.2999 2.00000 55 -8.1607 2.00000 56 -8.1037 2.00000 57 -8.0618 2.00000 58 -7.9474 2.00000 59 -7.8228 2.00000 60 -7.7447 2.00000 61 -7.7253 2.00000 62 -7.5143 2.00000 63 -7.4468 2.00000 64 -7.3812 2.00000 65 -7.3103 2.00000 66 -7.2460 2.00000 67 -7.1389 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4.59379 13.65406 8.93142 0.000401 -0.002838 0.040511 2.66928 11.71366 6.12403 0.017268 0.169786 0.038062 2.64497 5.79597 10.21494 0.009410 0.002474 0.005993 4.59450 11.75622 7.49832 0.021881 -0.045137 -0.093025 4.55960 5.81689 8.83134 0.007583 -0.002904 0.009981 4.64568 16.68333 7.97986 0.205335 -0.240758 -0.025996 2.64635 15.00076 5.58509 0.076776 0.245682 -0.008294 0.84612 14.94290 2.31264 -0.035702 0.006471 -0.075820 2.56324 4.51297 5.86069 0.006706 -0.008416 0.031610 0.64540 4.48565 2.34341 0.009781 0.003588 -0.019208 2.78961 14.92223 0.51063 -0.018531 0.040983 0.092387 1.02413 15.17944 8.19807 -0.192758 0.014764 -0.000191 2.56232 4.48678 0.44278 0.007424 -0.007330 0.018900 0.64852 4.53071 7.74660 0.008140 0.008733 -0.024805 6.51777 15.02103 5.72607 0.231845 0.274489 -0.056498 4.69570 14.95725 2.32101 -0.014501 -0.028887 -0.066631 6.39405 4.51394 5.86361 0.009549 -0.007297 0.025251 4.47879 4.49070 2.34332 0.011298 0.005281 -0.018348 6.59120 14.96028 0.47445 -0.046273 0.053265 0.068430 4.52842 15.07232 8.03381 -0.057527 0.459556 0.100557 6.39351 4.48767 0.44106 0.014641 0.012287 0.013634 4.47902 4.52266 7.74829 0.008460 0.000819 -0.026040 0.09087 15.02552 1.64504 0.020297 0.020239 0.056686 7.15260 4.43563 6.51923 -0.007939 0.007763 -0.013889 1.40216 4.40009 1.68807 -0.008892 0.013290 0.017067 2.01585 15.03750 1.15143 0.070277 -0.044227 -0.056614 0.23282 15.69559 7.94264 0.119179 -0.074725 0.022794 7.15047 4.40253 1.09650 -0.012686 0.011804 -0.018606 1.40803 4.44464 7.09274 -0.009513 0.013032 0.018148 7.17921 15.73294 5.57899 -0.257071 -0.209670 0.043186 3.93023 15.02843 1.65742 0.051513 -0.007274 0.085697 3.32193 4.43021 6.51521 -0.009116 0.012898 -0.012828 5.23561 4.40667 1.68772 -0.013828 0.009659 0.017749 5.83291 15.04204 1.14143 0.043750 -0.013877 -0.048427 3.31903 4.40340 1.09854 -0.010520 0.011442 -0.017591 5.23836 4.44001 7.09369 -0.008419 0.009862 0.017296 3.17038 19.17407 7.25257 0.023215 -0.068402 -0.023784 3.74185 17.36897 6.63387 -0.349230 -0.149005 0.149715 6.16596 17.14021 7.76796 -0.096274 -0.172585 0.257997 2.67298 17.23430 4.14949 0.163524 0.117199 -0.266531 4.11589 17.37458 9.30828 -0.001736 -0.141846 0.054644 1.06414 17.00237 6.08359 0.097040 0.059286 0.024827 3.13505 20.10413 7.43495 -0.048966 0.016031 0.017513 4.73162 17.99659 5.79357 0.123444 0.237194 -0.489075 ----------------------------------------------------------------------------------- total drift: 0.057965 0.014649 0.031305 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7395388381 eV energy without entropy= -445.7426956060 energy(sigma->0) = -445.74059109 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.925 0.057 1.705 2 0.722 0.931 0.062 1.715 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.718 5 0.705 0.926 0.156 1.787 6 0.708 0.934 0.150 1.792 7 0.724 0.944 0.060 1.728 8 0.706 0.916 0.147 1.769 9 0.723 0.946 0.061 1.730 10 0.706 0.917 0.148 1.771 11 0.629 0.956 0.488 2.072 12 0.724 0.929 0.057 1.710 13 0.722 0.934 0.063 1.719 14 0.724 0.926 0.057 1.708 15 0.722 0.928 0.061 1.711 16 0.708 0.931 0.150 1.790 17 0.706 0.925 0.156 1.787 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 1.703 21 0.706 0.915 0.147 1.768 22 0.723 0.926 0.057 1.707 23 0.722 0.931 0.062 1.715 24 0.723 0.925 0.057 1.705 25 0.722 0.934 0.062 1.718 26 0.708 0.912 0.152 1.772 27 0.708 0.928 0.149 1.786 28 0.723 0.948 0.061 1.733 29 0.706 0.916 0.148 1.770 30 0.723 0.946 0.060 1.730 31 0.706 0.917 0.148 1.770 32 0.724 0.930 0.058 1.711 33 0.722 0.933 0.062 1.718 34 0.724 0.927 0.057 1.708 35 0.722 0.928 0.061 1.711 36 0.708 0.936 0.151 1.795 37 0.706 0.914 0.153 1.773 38 0.722 0.930 0.058 1.710 39 0.706 0.918 0.148 1.772 40 0.722 0.927 0.057 1.706 41 0.706 0.915 0.148 1.769 42 0.627 0.949 0.482 2.058 43 1.237 2.971 0.005 4.213 44 1.247 2.931 0.009 4.187 45 1.247 2.931 0.009 4.187 46 1.247 2.930 0.009 4.187 47 1.247 2.934 0.009 4.190 48 1.248 2.931 0.010 4.189 49 1.247 2.931 0.009 4.187 50 1.247 2.931 0.009 4.187 51 1.246 2.932 0.010 4.188 52 1.247 2.930 0.009 4.186 53 1.247 2.931 0.009 4.187 54 1.247 2.931 0.009 4.187 55 1.247 2.931 0.009 4.187 56 1.237 2.966 0.005 4.208 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 0.149 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.148 0.006 0.000 0.154 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 0.139 0.006 0.000 0.145 73 0.142 0.007 0.001 0.150 74 0.986 2.069 0.021 3.076 75 1.474 3.750 0.006 5.230 76 1.475 3.752 0.006 5.233 77 1.476 3.746 0.006 5.228 78 1.473 3.753 0.005 5.231 79 1.472 3.746 0.008 5.226 80 1.493 3.641 0.010 5.145 -------------------------------------------------- tot 61.79 110.52 5.00 177.31 total amount of memory used by VASP MPI-rank0 810201. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9186. 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): 722.508 User time (sec): 720.800 System time (sec): 1.708 Elapsed time (sec): 723.006 Maximum memory used (kb): 1584888. Average memory used (kb): N/A Minor page faults: 164415 Major page faults: 0 Voluntary context switches: 9653