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 20:03:55 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 0.307 0.064- 13 2.36 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.39 4 0.099 0.383 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 0.102 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.35 7 0.850 0.459 0.064- 13 2.34 9 2.36 30 2.36 16 2.38 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.459 0.192- 4 2.34 28 2.35 6 2.35 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39 11 0.329 0.655 0.517- 76 1.59 78 1.60 43 1.61 74 1.76 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.099 0.309 0.693- 32 2.37 12 2.37 15 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39 16 0.850 0.538 0.947- 55 1.69 17 2.35 37 2.36 7 2.38 17 0.104 0.542 0.825- 48 1.67 36 2.33 16 2.35 20 2.40 18 0.851 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.466 0.693- 18 2.36 38 2.36 15 2.39 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.38 23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.37 24 0.599 0.307 0.193- 25 2.36 22 2.37 1 2.37 31 2.38 25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.36 26 0.354 0.537 0.431- 43 1.68 6 2.35 27 2.35 38 2.37 27 0.607 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.36 28 0.351 0.458 0.068- 33 2.34 36 2.34 9 2.35 30 2.35 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.602 0.459 0.193- 25 2.35 28 2.35 7 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 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 2.38 36 0.350 0.536 0.952- 47 1.69 17 2.33 28 2.34 37 2.34 37 0.597 0.540 0.824- 56 1.68 36 2.34 16 2.36 40 2.39 38 0.349 0.463 0.565- 40 2.36 20 2.36 23 2.37 26 2.37 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.609 0.659 0.736- 77 1.59 75 1.59 56 1.60 74 1.77 43 0.350 0.592 0.520- 11 1.61 26 1.68 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.69 48 0.137 0.600 0.758- 63 0.97 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.852 0.594 0.529- 66 0.98 5 1.68 52 0.613 0.591 0.213- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.590 0.596 0.741- 42 1.60 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.035 0.620 0.731- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.422 0.755 0.663- 79 0.96 74 0.481 0.686 0.615- 80 1.47 11 1.76 42 1.77 75 0.805 0.678 0.717- 42 1.59 76 0.342 0.680 0.383- 11 1.59 77 0.542 0.684 0.861- 42 1.59 78 0.137 0.671 0.562- 11 1.60 79 0.414 0.792 0.682- 73 0.96 80 0.606 0.714 0.535- 74 1.47 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) 0.848702320 0.307425720 0.063500100 0.849420120 0.385183960 0.444162600 0.098667100 0.307297250 0.192502090 0.098747760 0.383487880 0.318110180 0.855230680 0.540344950 0.436555970 0.102151970 0.537241350 0.307540790 0.849800000 0.459080380 0.064447350 0.845134400 0.229554210 0.442022310 0.099124070 0.458583030 0.191680010 0.094995300 0.228801450 0.314091740 0.328984760 0.655074180 0.516866970 0.849111500 0.307884590 0.565144600 0.849351830 0.383929930 0.938458440 0.099141100 0.308643440 0.693465300 0.099692780 0.386927470 0.813000690 0.850445880 0.538243960 0.946840150 0.104477940 0.541784800 0.824941540 0.850526810 0.463739690 0.563652190 0.845059690 0.228776310 0.942528190 0.099053230 0.465816810 0.692702830 0.095241380 0.229697620 0.815089430 0.348731790 0.307426050 0.063520110 0.348802090 0.385381410 0.443755840 0.598708800 0.307464390 0.192571600 0.599525490 0.383666010 0.318517110 0.353942630 0.537383470 0.430942140 0.607397790 0.538197510 0.308701950 0.350885140 0.458252420 0.067748860 0.345027760 0.229452650 0.441865430 0.601695980 0.459075700 0.192915550 0.595083270 0.229001060 0.314231640 0.348659230 0.307930950 0.564648040 0.349566710 0.383980370 0.939019890 0.598691500 0.308257030 0.692936560 0.599215470 0.386165750 0.812946970 0.350118100 0.536365290 0.951747060 0.596533850 0.539704660 0.823741600 0.348822100 0.463298570 0.564693250 0.345166080 0.228758300 0.942651410 0.599894790 0.464422560 0.691173270 0.595029650 0.229528870 0.814912200 0.608740430 0.658734700 0.736171900 0.350206060 0.591884940 0.519627370 0.111092990 0.590200820 0.212616000 0.334381210 0.177968640 0.540803350 0.084073140 0.176960270 0.216164740 0.363407640 0.589194240 0.046406020 0.137200070 0.600454380 0.758411530 0.334210620 0.177043780 0.040909380 0.084454050 0.178747480 0.714653350 0.851675940 0.593525230 0.528937090 0.613182110 0.590819220 0.213152840 0.834214680 0.178144070 0.541134730 0.584365450 0.177220760 0.216136520 0.860698340 0.590368100 0.044136470 0.589973300 0.595701790 0.741056300 0.834256640 0.177066990 0.040798160 0.584297070 0.178456470 0.714855910 0.012260330 0.593113960 0.151290320 0.933230740 0.175094460 0.601520220 0.182853790 0.173677540 0.155793950 0.263244640 0.593539120 0.105807040 0.035374550 0.620184030 0.730620540 0.933029910 0.173786130 0.101189670 0.183624560 0.175434890 0.654448440 0.940147920 0.620852690 0.517846520 0.513240120 0.593361190 0.152366930 0.433330940 0.174795880 0.601170970 0.683109580 0.173932290 0.155741380 0.761774820 0.593836210 0.105244890 0.432981610 0.173813620 0.101299310 0.683413250 0.175272390 0.654564950 0.421847710 0.755225470 0.663438800 0.481398050 0.685700330 0.615102050 0.804592360 0.678164270 0.717315270 0.342491900 0.680128470 0.382980850 0.542442500 0.684242560 0.861487690 0.136763300 0.671034020 0.561632320 0.413909270 0.791994530 0.682351720 0.605992170 0.713526370 0.534521880 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) 0.84870232 0.30742572 0.06350010 0.84942012 0.38518396 0.44416260 0.09866710 0.30729725 0.19250209 0.09874776 0.38348788 0.31811018 0.85523068 0.54034495 0.43655597 0.10215197 0.53724135 0.30754079 0.84980000 0.45908038 0.06444735 0.84513440 0.22955421 0.44202231 0.09912407 0.45858303 0.19168001 0.09499530 0.22880145 0.31409174 0.32898476 0.65507418 0.51686697 0.84911150 0.30788459 0.56514460 0.84935183 0.38392993 0.93845844 0.09914110 0.30864344 0.69346530 0.09969278 0.38692747 0.81300069 0.85044588 0.53824396 0.94684015 0.10447794 0.54178480 0.82494154 0.85052681 0.46373969 0.56365219 0.84505969 0.22877631 0.94252819 0.09905323 0.46581681 0.69270283 0.09524138 0.22969762 0.81508943 0.34873179 0.30742605 0.06352011 0.34880209 0.38538141 0.44375584 0.59870880 0.30746439 0.19257160 0.59952549 0.38366601 0.31851711 0.35394263 0.53738347 0.43094214 0.60739779 0.53819751 0.30870195 0.35088514 0.45825242 0.06774886 0.34502776 0.22945265 0.44186543 0.60169598 0.45907570 0.19291555 0.59508327 0.22900106 0.31423164 0.34865923 0.30793095 0.56464804 0.34956671 0.38398037 0.93901989 0.59869150 0.30825703 0.69293656 0.59921547 0.38616575 0.81294697 0.35011810 0.53636529 0.95174706 0.59653385 0.53970466 0.82374160 0.34882210 0.46329857 0.56469325 0.34516608 0.22875830 0.94265141 0.59989479 0.46442256 0.69117327 0.59502965 0.22952887 0.81491220 0.60874043 0.65873470 0.73617190 0.35020606 0.59188494 0.51962737 0.11109299 0.59020082 0.21261600 0.33438121 0.17796864 0.54080335 0.08407314 0.17696027 0.21616474 0.36340764 0.58919424 0.04640602 0.13720007 0.60045438 0.75841153 0.33421062 0.17704378 0.04090938 0.08445405 0.17874748 0.71465335 0.85167594 0.59352523 0.52893709 0.61318211 0.59081922 0.21315284 0.83421468 0.17814407 0.54113473 0.58436545 0.17722076 0.21613652 0.86069834 0.59036810 0.04413647 0.58997330 0.59570179 0.74105630 0.83425664 0.17706699 0.04079816 0.58429707 0.17845647 0.71485591 0.01226033 0.59311396 0.15129032 0.93323074 0.17509446 0.60152022 0.18285379 0.17367754 0.15579395 0.26324464 0.59353912 0.10580704 0.03537455 0.62018403 0.73062054 0.93302991 0.17378613 0.10118967 0.18362456 0.17543489 0.65444844 0.94014792 0.62085269 0.51784652 0.51324012 0.59336119 0.15236693 0.43333094 0.17479588 0.60117097 0.68310958 0.17393229 0.15574138 0.76177482 0.59383621 0.10524489 0.43298161 0.17381362 0.10129931 0.68341325 0.17527239 0.65456495 0.42184771 0.75522547 0.66343880 0.48139805 0.68570033 0.61510205 0.80459236 0.67816427 0.71731527 0.34249190 0.68012847 0.38298085 0.54244250 0.68424256 0.86148769 0.13676330 0.67103402 0.56163232 0.41390927 0.79199453 0.68235172 0.60599217 0.71352637 0.53452188 position of ions in cartesian coordinates (Angst): 6.50369075 7.78592527 0.68816709 6.50919132 9.75524601 4.81350558 0.75609585 7.78267161 2.08619520 0.75671396 9.71229075 3.44744273 6.55371822 13.68488427 4.73107055 0.78280076 13.60628188 3.33289950 6.51210238 11.62676152 0.69843269 6.47634942 5.81373583 4.79031070 0.75959766 11.61416553 2.07728611 0.72795848 5.79467128 3.40389385 2.52104311 16.59053970 5.60142174 6.50682634 7.79754670 6.12461897 6.50866801 9.72348619 10.17031811 0.75972816 7.81676549 7.51526376 0.76395574 9.79940249 8.81069986 6.51705182 13.63167418 10.26115288 0.80062490 13.72135020 8.94010595 6.51767200 11.74476414 6.10844533 6.47577691 5.79403458 10.21442305 0.75905481 11.79736969 7.50700067 0.72984422 5.81736786 8.83333608 2.67236658 7.78593363 0.68838395 2.67290530 9.76024667 4.80909741 4.58796541 7.78690463 2.08694850 4.59422378 9.71680210 3.45185274 2.71229777 13.60988124 4.67023202 4.65455000 13.63049778 3.34548329 2.68886792 11.60579244 0.73421201 2.64398223 5.81116370 4.78861055 4.61085646 11.62664299 2.09067597 4.56018261 5.79972665 3.40540998 2.67181055 7.79872083 6.11923762 2.67876466 9.72476365 10.17640269 4.58783283 7.80697919 7.50953366 4.59184807 9.78011102 8.81011768 2.68299001 13.58409461 10.31433034 4.57129855 13.66866816 8.92710189 2.67305863 11.73359224 6.11972757 2.64504219 5.79357846 10.21575842 4.59705377 11.76205864 7.49042443 4.55977171 5.81309407 8.83141539 4.66483879 16.68324676 7.97808628 2.68366406 14.99019637 5.63133691 0.85131669 14.94754401 2.30417487 2.56239665 4.50726937 5.86082651 0.64426088 4.48173119 2.34263349 2.78482909 14.92205116 0.50291410 1.05137786 15.20722772 8.21910294 2.56108940 4.48384618 0.44334559 0.64717983 4.52699443 7.74488416 6.52647790 15.03173868 5.73222877 4.69887583 14.96320573 2.30999275 6.39267051 4.51171235 5.86441776 4.47805088 4.48832841 2.34232766 6.59561745 14.95178057 0.47831840 4.52102440 15.08686267 8.03101980 6.39299206 4.48443400 0.44214027 4.47752688 4.51962425 7.74707936 0.09395213 15.02132277 1.63957253 7.15144048 4.43447731 6.51883102 1.40122688 4.39859211 1.68837954 2.01727000 15.03209046 1.14665840 0.27107871 15.70690478 7.91792475 7.14990150 4.40134229 1.09661876 1.40713337 4.44309911 7.09242790 7.20444753 15.72383940 5.61203738 3.93301036 15.02758417 1.65124004 3.32065833 4.42691542 6.51504611 5.23473702 4.40504396 1.68780983 5.83755662 15.03961462 1.14056624 3.31798138 4.40203850 1.09780696 5.23706408 4.43898360 7.09369055 3.23266119 19.12699130 7.18985877 3.68900140 17.36618370 6.66602084 6.16567171 17.17532393 7.77373208 2.62454968 17.22506966 4.15046305 4.15679112 17.32926392 9.33616608 1.04803084 16.99474180 6.08655548 3.17182813 20.05821187 7.39482300 4.64377860 18.07091155 5.79275259 -------------------------------------------------------------------------------------------------------- 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 810234. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9219. 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 2365 Maximum index for augmentation-charges 4214 (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) : 0.2100268E+04 (-0.1160459E+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 = 23126.84044080 -Hartree energ DENC = -37303.12233796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27963551 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02500963 eigenvalues EBANDS = -533.79183761 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.26824399 eV energy without entropy = 2100.29325363 energy(sigma->0) = 2100.27658054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2239647E+04 (-0.2149734E+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 = 23126.84044080 -Hartree energ DENC = -37303.12233796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27963551 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00340310 eigenvalues EBANDS = -2773.46744261 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.37894827 eV energy without entropy = -139.38235137 energy(sigma->0) = -139.38008264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3230669E+03 (-0.3198871E+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 = 23126.84044080 -Hartree energ DENC = -37303.12233796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27963551 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00319780 eigenvalues EBANDS = -3096.53418260 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.44589357 eV energy without entropy = -462.44909137 energy(sigma->0) = -462.44695950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1245835E+02 (-0.1238922E+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 = 23126.84044080 -Hartree energ DENC = -37303.12233796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27963551 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00349647 eigenvalues EBANDS = -3108.99283259 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.90424489 eV energy without entropy = -474.90774136 energy(sigma->0) = -474.90541038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4603511E+00 (-0.4598971E+00) number of electron 325.9999961 magnetization augmentation part 11.8246864 magnetization Broyden mixing: rms(total) = 0.42155E+01 rms(broyden)= 0.42115E+01 rms(prec ) = 0.43697E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37303.12233796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27963551 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00350029 eigenvalues EBANDS = -3109.45318747 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.36459594 eV energy without entropy = -475.36809623 energy(sigma->0) = -475.36576271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2926740E+02 (-0.1260461E+02) number of electron 325.9999957 magnetization augmentation part 9.4882205 magnetization Broyden mixing: rms(total) = 0.24861E+01 rms(broyden)= 0.24852E+01 rms(prec ) = 0.25127E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0690 1.0690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37696.10801090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15117006 PAW double counting = 19899.13436215 -19229.67267574 entropy T*S EENTRO = 0.00387774 eigenvalues EBANDS = -2706.32823251 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.09719419 eV energy without entropy = -446.10107193 energy(sigma->0) = -446.09848677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1445044E+00 (-0.1563083E+01) number of electron 325.9999954 magnetization augmentation part 8.9318226 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= 1.1966 1.1966 1.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37764.09205863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.99883992 PAW double counting = 28254.75231688 -27585.35231138 entropy T*S EENTRO = 0.00330632 eigenvalues EBANDS = -2644.27410674 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.24169862 eV energy without entropy = -446.24500494 energy(sigma->0) = -446.24280073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.4989680E+00 (-0.1825780E+00) number of electron 325.9999956 magnetization augmentation part 9.1519355 magnetization Broyden mixing: rms(total) = 0.44882E+00 rms(broyden)= 0.44878E+00 rms(prec ) = 0.46216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 1.0394 1.0394 2.3397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37779.37366911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.95854140 PAW double counting = 31622.58104235 -30952.94398939 entropy T*S EENTRO = 0.00317291 eigenvalues EBANDS = -2630.69014378 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74273061 eV energy without entropy = -445.74590351 energy(sigma->0) = -445.74378824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.4669824E-01 (-0.5154579E-01) number of electron 325.9999956 magnetization augmentation part 9.2089678 magnetization Broyden mixing: rms(total) = 0.84607E-01 rms(broyden)= 0.84576E-01 rms(prec ) = 0.89826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 2.5029 1.0942 1.0942 1.0650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37826.58221688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10241245 PAW double counting = 34659.67167359 -33990.24321879 entropy T*S EENTRO = 0.00319519 eigenvalues EBANDS = -2587.37019293 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69603237 eV energy without entropy = -445.69922756 energy(sigma->0) = -445.69709743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.8846731E-02 (-0.1258697E-01) number of electron 325.9999956 magnetization augmentation part 9.1654027 magnetization Broyden mixing: rms(total) = 0.49595E-01 rms(broyden)= 0.49553E-01 rms(prec ) = 0.53165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 2.3931 1.7848 0.9889 1.0756 1.0756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37837.63992728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86480413 PAW double counting = 35048.21067563 -34378.73445354 entropy T*S EENTRO = 0.00318706 eigenvalues EBANDS = -2577.13148010 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70487910 eV energy without entropy = -445.70806616 energy(sigma->0) = -445.70594145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.4026052E-02 (-0.1947051E-02) number of electron 325.9999956 magnetization augmentation part 9.1798667 magnetization Broyden mixing: rms(total) = 0.18030E-01 rms(broyden)= 0.18016E-01 rms(prec ) = 0.21624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 2.5430 1.9644 1.1568 0.9750 1.0517 1.0517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37836.60810617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72901173 PAW double counting = 34894.31178061 -34224.71036706 entropy T*S EENTRO = 0.00317393 eigenvalues EBANDS = -2578.15671320 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70890515 eV energy without entropy = -445.71207908 energy(sigma->0) = -445.70996313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2354048E-02 (-0.5874054E-03) number of electron 325.9999956 magnetization augmentation part 9.1824767 magnetization Broyden mixing: rms(total) = 0.10999E-01 rms(broyden)= 0.10994E-01 rms(prec ) = 0.14087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 2.7863 2.4463 0.9355 1.1157 1.1157 1.0577 1.0577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37839.47670700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90178486 PAW double counting = 34898.60698286 -34229.00706106 entropy T*S EENTRO = 0.00317286 eigenvalues EBANDS = -2575.46174672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71125920 eV energy without entropy = -445.71443206 energy(sigma->0) = -445.71231682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2213920E-02 (-0.3016547E-03) number of electron 325.9999956 magnetization augmentation part 9.1764575 magnetization Broyden mixing: rms(total) = 0.66426E-02 rms(broyden)= 0.66363E-02 rms(prec ) = 0.89137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4169 2.6807 2.3070 1.1172 1.0168 1.1018 1.1018 1.0048 1.0048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37841.45566868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99985754 PAW double counting = 34879.61379440 -34210.00618090 entropy T*S EENTRO = 0.00316908 eigenvalues EBANDS = -2573.59075957 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71347312 eV energy without entropy = -445.71664220 energy(sigma->0) = -445.71452948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.7947355E-03 (-0.4662748E-04) number of electron 325.9999956 magnetization augmentation part 9.1789729 magnetization Broyden mixing: rms(total) = 0.44979E-02 rms(broyden)= 0.44959E-02 rms(prec ) = 0.69453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 2.7975 2.2389 1.6064 1.1261 1.1261 1.0303 1.0303 0.9785 0.7820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37841.29515939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98977304 PAW double counting = 34872.61315344 -34203.00799104 entropy T*S EENTRO = 0.00316918 eigenvalues EBANDS = -2573.73952809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71426785 eV energy without entropy = -445.71743704 energy(sigma->0) = -445.71532425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.2017671E-02 (-0.4417397E-04) number of electron 325.9999956 magnetization augmentation part 9.1789475 magnetization Broyden mixing: rms(total) = 0.28712E-02 rms(broyden)= 0.28690E-02 rms(prec ) = 0.46590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 3.3706 2.3748 2.3081 1.0103 1.0103 1.0730 1.0730 1.1121 0.8936 0.7570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37841.87483821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01941838 PAW double counting = 34862.48950288 -34192.89399406 entropy T*S EENTRO = 0.00316882 eigenvalues EBANDS = -2573.18185834 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71628552 eV energy without entropy = -445.71945435 energy(sigma->0) = -445.71734180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2156050E-02 (-0.3528213E-04) number of electron 325.9999956 magnetization augmentation part 9.1795265 magnetization Broyden mixing: rms(total) = 0.26509E-02 rms(broyden)= 0.26499E-02 rms(prec ) = 0.33710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5499 3.9209 2.5891 2.3694 1.0247 1.0247 1.0677 1.0677 1.0739 1.0739 0.8756 0.9618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37842.10535319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02739454 PAW double counting = 34852.25382245 -34182.65985377 entropy T*S EENTRO = 0.00316778 eigenvalues EBANDS = -2572.95993439 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71844158 eV energy without entropy = -445.72160936 energy(sigma->0) = -445.71949750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1136281E-02 (-0.3201093E-04) number of electron 325.9999956 magnetization augmentation part 9.1809627 magnetization Broyden mixing: rms(total) = 0.19245E-02 rms(broyden)= 0.19227E-02 rms(prec ) = 0.22800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5663 4.3429 2.6066 2.3801 1.2420 1.2420 1.0285 1.0285 1.1522 0.9795 0.9795 0.9070 0.9070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37841.92854213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02127548 PAW double counting = 34856.97759763 -34187.38099599 entropy T*S EENTRO = 0.00316762 eigenvalues EBANDS = -2573.13439546 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71957786 eV energy without entropy = -445.72274548 energy(sigma->0) = -445.72063373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.4931894E-03 (-0.1002015E-04) number of electron 325.9999956 magnetization augmentation part 9.1805709 magnetization Broyden mixing: rms(total) = 0.16899E-02 rms(broyden)= 0.16887E-02 rms(prec ) = 0.18919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6281 5.1167 2.7268 2.1587 2.1587 1.0176 1.0176 1.0119 1.0119 1.0536 1.0536 1.0448 0.8968 0.8968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37841.79945251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02207242 PAW double counting = 34866.53206213 -34196.93502069 entropy T*S EENTRO = 0.00316770 eigenvalues EBANDS = -2573.26521511 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72007105 eV energy without entropy = -445.72323875 energy(sigma->0) = -445.72112695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) :-0.2121077E-03 (-0.3423539E-05) number of electron 325.9999956 magnetization augmentation part 9.1801581 magnetization Broyden mixing: rms(total) = 0.11034E-02 rms(broyden)= 0.11031E-02 rms(prec ) = 0.12384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7091 6.2658 3.0196 2.3667 2.3667 1.0814 1.0814 0.9480 0.9480 1.0017 1.0017 0.9243 0.9243 0.9991 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37841.68410641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02047560 PAW double counting = 34869.09180157 -34199.49491245 entropy T*S EENTRO = 0.00316786 eigenvalues EBANDS = -2573.37902434 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72028315 eV energy without entropy = -445.72345102 energy(sigma->0) = -445.72133911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1608 total energy-change (2. order) :-0.1228475E-03 (-0.3664232E-05) number of electron 325.9999956 magnetization augmentation part 9.1802689 magnetization Broyden mixing: rms(total) = 0.60889E-03 rms(broyden)= 0.60794E-03 rms(prec ) = 0.69001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6938 6.6610 3.0711 2.4004 2.2977 1.0550 1.0550 1.0115 1.0115 1.1013 1.1013 0.9997 0.9997 0.9600 0.9600 0.7223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37841.52172766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01690945 PAW double counting = 34870.13486166 -34200.53704090 entropy T*S EENTRO = 0.00316804 eigenvalues EBANDS = -2573.53889160 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72040600 eV energy without entropy = -445.72357405 energy(sigma->0) = -445.72146202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.4486163E-04 (-0.7440421E-06) number of electron 325.9999956 magnetization augmentation part 9.1800683 magnetization Broyden mixing: rms(total) = 0.46181E-03 rms(broyden)= 0.46163E-03 rms(prec ) = 0.52615E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6852 6.9837 3.1171 2.4286 2.3003 1.0605 1.0605 1.3628 1.3628 1.0000 1.0000 0.9327 0.9327 0.9132 0.9132 0.7978 0.7978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37841.46654787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01735076 PAW double counting = 34869.31715394 -34199.71965087 entropy T*S EENTRO = 0.00316804 eigenvalues EBANDS = -2573.59423986 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72045086 eV energy without entropy = -445.72361891 energy(sigma->0) = -445.72150688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3654933E-04 (-0.3817334E-06) number of electron 325.9999956 magnetization augmentation part 9.1800270 magnetization Broyden mixing: rms(total) = 0.34900E-03 rms(broyden)= 0.34889E-03 rms(prec ) = 0.39995E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6897 7.2393 3.1122 2.4020 2.4020 1.4679 1.0163 1.0163 0.9956 0.9956 1.1797 1.1797 1.0789 1.0789 0.9618 0.9618 0.8184 0.8184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37841.39781063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01691277 PAW double counting = 34868.15364749 -34198.55582651 entropy T*S EENTRO = 0.00316801 eigenvalues EBANDS = -2573.66289355 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72048741 eV energy without entropy = -445.72365542 energy(sigma->0) = -445.72154342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.2686558E-04 (-0.1831836E-06) number of electron 325.9999956 magnetization augmentation part 9.1800052 magnetization Broyden mixing: rms(total) = 0.20048E-03 rms(broyden)= 0.20039E-03 rms(prec ) = 0.24179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7495 7.5075 3.5370 2.5945 2.3189 2.3189 1.0506 1.0506 1.2958 1.2958 0.9352 0.9352 1.0158 1.0158 1.0551 0.9774 0.9774 0.8044 0.8044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37841.33659657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01667967 PAW double counting = 34867.01715990 -34197.41947756 entropy T*S EENTRO = 0.00316797 eigenvalues EBANDS = -2573.72376270 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72051428 eV energy without entropy = -445.72368225 energy(sigma->0) = -445.72157027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2651192E-04 (-0.3583390E-06) number of electron 325.9999956 magnetization augmentation part 9.1800675 magnetization Broyden mixing: rms(total) = 0.19884E-03 rms(broyden)= 0.19858E-03 rms(prec ) = 0.21552E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7284 7.7191 3.8041 2.8143 2.3499 2.3499 1.0401 1.0401 1.1714 1.1714 0.9805 0.9805 1.0502 1.0502 0.9592 0.9592 0.9820 0.8200 0.8200 0.7768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37841.24727615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01582385 PAW double counting = 34866.18358137 -34196.58602997 entropy T*S EENTRO = 0.00316794 eigenvalues EBANDS = -2573.81212284 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72054079 eV energy without entropy = -445.72370873 energy(sigma->0) = -445.72159677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4709706E-05 (-0.1120132E-06) number of electron 325.9999956 magnetization augmentation part 9.1800675 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23126.84044080 -Hartree energ DENC = -37841.23261704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01598473 PAW double counting = 34866.20902453 -34196.61145106 entropy T*S EENTRO = 0.00316794 eigenvalues EBANDS = -2573.82696960 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72054550 eV energy without entropy = -445.72371344 energy(sigma->0) = -445.72160148 -------------------------------------------------------------------------------------------------------- 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 -89.2932 2 -89.3346 3 -89.2913 4 -89.3141 5 -89.6364 6 -89.5939 7 -89.2150 8 -89.6472 9 -89.2111 10 -89.6420 11 -91.4538 12 -89.2541 13 -89.3012 14 -89.2680 15 -89.3610 16 -89.6017 17 -89.5824 18 -89.3335 19 -89.6402 20 -89.3482 21 -89.6500 22 -89.2888 23 -89.3502 24 -89.2921 25 -89.3113 26 -89.7957 27 -89.5808 28 -89.1795 29 -89.6481 30 -89.2038 31 -89.6395 32 -89.2595 33 -89.3094 34 -89.2670 35 -89.3593 36 -89.5141 37 -89.8300 38 -89.3594 39 -89.6364 40 -89.3865 41 -89.6499 42 -91.3298 43 -76.9633 44 -76.5022 45 -76.4589 46 -76.4640 47 -76.4323 48 -76.4192 49 -76.4620 50 -76.4633 51 -76.4757 52 -76.4663 53 -76.4546 54 -76.4605 55 -76.4777 56 -76.9386 57 -76.4644 58 -76.4581 59 -39.7188 60 -39.7743 61 -39.8054 62 -39.6906 63 -40.4478 64 -39.8043 65 -39.7757 66 -40.5378 67 -39.6379 68 -39.7818 69 -39.8029 70 -39.6839 71 -39.8040 72 -39.7721 73 -39.6108 74 -70.9958 75 -81.6146 76 -81.4463 77 -81.2214 78 -81.8014 79 -79.2461 80 -81.7710 E-fermi : -0.0562 XC(G=0): -5.5313 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.2125 2.00000 2 -26.0542 2.00000 3 -25.8339 2.00000 4 -25.4831 2.00000 5 -25.3065 2.00000 6 -23.6058 2.00000 7 -21.2631 2.00000 8 -21.1943 2.00000 9 -21.1513 2.00000 10 -21.0759 2.00000 11 -20.9609 2.00000 12 -20.7691 2.00000 13 -20.6930 2.00000 14 -20.6910 2.00000 15 -20.6685 2.00000 16 -20.6652 2.00000 17 -20.6643 2.00000 18 -20.6613 2.00000 19 -20.6581 2.00000 20 -20.2265 2.00000 21 -20.1655 2.00000 22 -20.1308 2.00000 23 -16.4705 2.00000 24 -11.8704 2.00000 25 -11.2612 2.00000 26 -11.0640 2.00000 27 -10.8058 2.00000 28 -10.7545 2.00000 29 -10.6111 2.00000 30 -10.3588 2.00000 31 -10.3021 2.00000 32 -10.1962 2.00000 33 -10.0694 2.00000 34 -9.8822 2.00000 35 -9.8709 2.00000 36 -9.7414 2.00000 37 -9.7309 2.00000 38 -9.6571 2.00000 39 -9.6170 2.00000 40 -9.5931 2.00000 41 -9.4949 2.00000 42 -9.3437 2.00000 43 -9.1693 2.00000 44 -9.1610 2.00000 45 -9.1066 2.00000 46 -9.0595 2.00000 47 -8.9297 2.00000 48 -8.8909 2.00000 49 -8.7887 2.00000 50 -8.6476 2.00000 51 -8.6314 2.00000 52 -8.5757 2.00000 53 -8.3288 2.00000 54 -8.3184 2.00000 55 -8.1676 2.00000 56 -8.1115 2.00000 57 -8.0810 2.00000 58 -7.9731 2.00000 59 -7.8398 2.00000 60 -7.7596 2.00000 61 -7.7260 2.00000 62 -7.5255 2.00000 63 -7.4122 2.00000 64 -7.3978 2.00000 65 -7.3294 2.00000 66 -7.2726 2.00000 67 -7.1620 2.00000 68 -7.1397 2.00000 69 -7.1023 2.00000 70 -6.8060 2.00000 71 -6.7037 2.00000 72 -6.6419 2.00000 73 -6.5814 2.00000 74 -6.5712 2.00000 75 -6.4828 2.00000 76 -6.4275 2.00000 77 -6.3819 2.00000 78 -6.3299 2.00000 79 -6.3181 2.00000 80 -6.2871 2.00000 81 -6.2567 2.00000 82 -6.2040 2.00000 83 -6.1037 2.00000 84 -6.0397 2.00000 85 -6.0034 2.00000 86 -5.8908 2.00000 87 -5.8448 2.00000 88 -5.7579 2.00000 89 -5.6661 2.00000 90 -5.5914 2.00000 91 -5.4754 2.00000 92 -5.3597 2.00000 93 -5.3355 2.00000 94 -5.2093 2.00000 95 -5.1941 2.00000 96 -5.1446 2.00000 97 -5.0994 2.00000 98 -5.0524 2.00000 99 -4.9507 2.00000 100 -4.8233 2.00000 101 -4.8021 2.00000 102 -4.7222 2.00000 103 -4.5893 2.00000 104 -4.5171 2.00000 105 -4.4933 2.00000 106 -4.4830 2.00000 107 -4.4672 2.00000 108 -4.3534 2.00000 109 -4.2795 2.00000 110 -4.2543 2.00000 111 -4.2204 2.00000 112 -4.1944 2.00000 113 -4.1759 2.00000 114 -4.1528 2.00000 115 -4.1383 2.00000 116 -4.0711 2.00000 117 -4.0467 2.00000 118 -4.0331 2.00000 119 -3.9737 2.00000 120 -3.8879 2.00000 121 -3.8708 2.00000 122 -3.7205 2.00000 123 -3.6565 2.00000 124 -3.5959 2.00000 125 -3.5801 2.00000 126 -3.3794 2.00000 127 -3.3414 2.00000 128 -3.3279 2.00000 129 -3.2992 2.00000 130 -3.2448 2.00000 131 -3.2327 2.00000 132 -3.2051 2.00000 133 -3.1171 2.00000 134 -3.0811 2.00000 135 -3.0378 2.00000 136 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-.144E+02 0.342E-04 -.882E-03 0.444E-03 0.551E+02 -.815E+03 -.765E+02 -.584E+02 0.866E+03 0.877E+02 0.326E+01 -.512E+02 -.112E+02 0.108E-03 -.348E-03 -.497E-04 -.220E+03 -.891E+03 0.278E+03 0.247E+03 0.913E+03 -.302E+03 -.267E+02 -.221E+02 0.243E+02 -.150E-03 -.104E-02 0.235E-03 ----------------------------------------------------------------------------------------------- -.704E+02 0.491E+02 0.252E+02 0.199E-12 -.227E-11 -.341E-12 0.704E+02 -.491E+02 -.251E+02 0.602E-03 -.247E-02 0.137E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50369 7.78593 0.68817 0.002882 0.013293 0.004795 6.50919 9.75525 4.81351 -0.009698 -0.003368 -0.015067 0.75610 7.78267 2.08620 0.001239 -0.001613 -0.000948 0.75671 9.71229 3.44744 -0.011665 0.006331 0.016282 6.55372 13.68488 4.73107 -0.002516 -0.009618 -0.009896 0.78280 13.60628 3.33290 0.009182 -0.024012 0.007211 6.51210 11.62676 0.69843 -0.009144 0.015419 -0.024654 6.47635 5.81374 4.79031 0.002023 0.002025 -0.004551 0.75960 11.61417 2.07729 -0.028480 -0.012781 -0.048046 0.72796 5.79467 3.40389 0.003775 0.006990 0.007765 2.52104 16.59054 5.60142 0.089818 0.025548 -0.017745 6.50683 7.79755 6.12462 0.004938 -0.003390 0.011251 6.50867 9.72349 10.17032 0.006692 0.010879 -0.023177 0.75973 7.81677 7.51526 0.003789 -0.002551 -0.006391 0.76396 9.79940 8.81070 -0.009993 -0.029214 0.013250 6.51705 13.63167 10.26115 0.027312 -0.000173 0.027492 0.80062 13.72135 8.94011 -0.027561 -0.096884 0.075501 6.51767 11.74476 6.10845 -0.010102 -0.010439 0.007047 6.47578 5.79403 10.21442 0.004187 0.006237 -0.007478 0.75905 11.79737 7.50700 -0.005706 -0.051068 0.003504 0.72984 5.81737 8.83334 0.005024 0.017280 -0.004348 2.67237 7.78593 0.68838 0.002092 -0.007715 0.006233 2.67291 9.76025 4.80910 0.009942 -0.050026 -0.045711 4.58797 7.78690 2.08695 0.002230 0.019497 0.008779 4.59422 9.71680 3.45185 0.015634 0.017984 0.012577 2.71230 13.60988 4.67023 -0.021941 -0.063113 -0.061684 4.65455 13.63050 3.34548 -0.042743 -0.026113 0.040780 2.68887 11.60579 0.73421 0.020626 -0.016216 0.033817 2.64398 5.81116 4.78861 -0.000278 0.008399 -0.002936 4.61086 11.62664 2.09068 0.029662 -0.009435 -0.033428 4.56018 5.79973 3.40541 0.000141 0.008489 0.002941 2.67181 7.79872 6.11924 -0.000626 -0.019094 0.008174 2.67876 9.72476 10.17640 -0.006387 -0.003795 -0.024115 4.58783 7.80698 7.50953 -0.000530 -0.004920 -0.014891 4.59185 9.78011 8.81012 0.008158 -0.008783 0.019902 2.68299 13.58409 10.31433 0.072034 0.037605 0.021434 4.57130 13.66867 8.92710 0.094585 -0.138562 0.080488 2.67306 11.73359 6.11973 0.000464 -0.028524 0.006735 2.64504 5.79358 10.21576 -0.000179 0.002730 -0.005954 4.59705 11.76206 7.49042 0.002354 -0.011590 0.020342 4.55977 5.81309 8.83142 0.000090 0.005344 0.005499 4.66484 16.68325 7.97809 -0.248115 0.119995 0.007122 2.68366 14.99020 5.63134 -0.070799 0.325028 -0.146975 0.85132 14.94754 2.30417 -0.002025 -0.044660 0.025456 2.56240 4.50727 5.86083 -0.008726 0.020945 -0.003499 0.64426 4.48173 2.34263 -0.006151 0.019530 0.004887 2.78483 14.92205 0.50291 0.033348 -0.025099 0.009665 1.05138 15.20723 8.21910 -0.128114 -0.055229 -0.035073 2.56109 4.48385 0.44335 -0.005826 0.015677 -0.005458 0.64718 4.52699 7.74488 -0.006830 0.022091 0.008074 6.52648 15.03174 5.73223 0.019955 -0.005410 -0.021337 4.69888 14.96321 2.30999 0.012954 -0.039577 0.023875 6.39267 4.51171 5.86442 -0.005866 0.012502 -0.005464 4.47805 4.48833 2.34233 -0.007153 0.013413 0.006069 6.59562 14.95178 0.47832 0.009640 0.000019 -0.029659 4.52102 15.08686 8.03102 0.057244 0.021292 0.028746 6.39299 4.48443 0.44214 -0.007170 0.018944 -0.007654 4.47753 4.51962 7.74708 -0.005867 0.017672 0.006271 0.09395 15.02132 1.63957 -0.023769 0.037612 0.001099 7.15144 4.43448 6.51883 0.011040 -0.002556 0.005835 1.40123 4.39859 1.68838 0.010139 -0.000691 -0.004962 2.01727 15.03209 1.14666 -0.019726 0.016293 0.019709 0.27108 15.70690 7.91792 -0.031859 0.079764 -0.019811 7.14990 4.40134 1.09662 0.008345 -0.001661 0.003783 1.40713 4.44310 7.09243 0.010204 0.000398 -0.003000 7.20445 15.72384 5.61204 -0.063572 0.025474 -0.039466 3.93301 15.02758 1.65124 -0.016636 0.023687 0.000739 3.32066 4.42692 6.51505 0.011104 0.002908 0.006048 5.23474 4.40504 1.68781 0.009671 -0.001790 -0.005402 5.83756 15.03961 1.14057 -0.015739 0.008343 0.000033 3.31798 4.40204 1.09781 0.010276 -0.001243 0.005540 5.23706 4.43898 7.09369 0.011413 -0.001837 -0.004663 3.23266 19.12699 7.18986 -0.079874 0.196107 0.100091 3.68900 17.36618 6.66602 0.410636 0.206956 -0.178058 6.16567 17.17532 7.77373 0.077553 -0.165935 0.044778 2.62455 17.22507 4.15046 0.202334 -0.092882 0.030489 4.15679 17.32926 9.33617 -0.044889 0.003421 0.066121 1.04803 16.99474 6.08656 -0.133425 -0.037576 0.058079 3.17183 20.05821 7.39482 -0.033389 -0.177552 -0.014663 4.64378 18.07091 5.79275 -0.171663 -0.125426 -0.028145 ----------------------------------------------------------------------------------- total drift: 0.042177 0.019919 0.039531 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7205454994 eV energy without entropy= -445.7237134368 energy(sigma->0) = -445.72160148 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.926 0.057 1.706 2 0.722 0.930 0.061 1.713 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.719 5 0.705 0.923 0.154 1.782 6 0.707 0.932 0.150 1.789 7 0.724 0.940 0.059 1.723 8 0.706 0.915 0.147 1.768 9 0.723 0.945 0.060 1.728 10 0.706 0.916 0.147 1.770 11 0.629 0.954 0.485 2.069 12 0.724 0.929 0.058 1.710 13 0.722 0.933 0.062 1.718 14 0.724 0.925 0.057 1.706 15 0.722 0.923 0.060 1.705 16 0.708 0.923 0.148 1.780 17 0.706 0.926 0.157 1.789 18 0.723 0.927 0.057 1.707 19 0.706 0.917 0.148 1.770 20 0.724 0.922 0.056 1.701 21 0.706 0.914 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.929 0.061 1.712 24 0.723 0.926 0.057 1.707 25 0.722 0.933 0.062 1.717 26 0.709 0.916 0.152 1.776 27 0.708 0.929 0.150 1.787 28 0.723 0.949 0.061 1.733 29 0.706 0.915 0.147 1.768 30 0.723 0.943 0.060 1.726 31 0.706 0.917 0.148 1.770 32 0.724 0.928 0.057 1.709 33 0.722 0.933 0.062 1.718 34 0.724 0.927 0.057 1.708 35 0.722 0.926 0.061 1.709 36 0.708 0.937 0.151 1.797 37 0.706 0.911 0.152 1.769 38 0.722 0.930 0.058 1.710 39 0.706 0.917 0.148 1.771 40 0.722 0.924 0.057 1.703 41 0.706 0.915 0.147 1.768 42 0.627 0.956 0.491 2.074 43 1.239 2.966 0.006 4.211 44 1.247 2.931 0.009 4.188 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.934 0.009 4.191 48 1.249 2.933 0.010 4.192 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.187 51 1.246 2.935 0.010 4.191 52 1.248 2.932 0.009 4.188 53 1.247 2.931 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.932 0.009 4.188 56 1.236 2.973 0.005 4.215 57 1.247 2.931 0.009 4.187 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 0.138 0.006 0.000 0.144 63 0.151 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.150 0.006 0.000 0.156 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.140 0.007 0.001 0.148 74 0.991 2.054 0.018 3.063 75 1.474 3.752 0.006 5.232 76 1.476 3.747 0.006 5.229 77 1.475 3.749 0.006 5.230 78 1.473 3.755 0.005 5.234 79 1.472 3.744 0.008 5.224 80 1.494 3.630 0.009 5.134 -------------------------------------------------- tot 61.80 110.47 4.99 177.27 total amount of memory used by VASP MPI-rank0 810234. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9219. 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): 709.863 User time (sec): 707.792 System time (sec): 2.072 Elapsed time (sec): 710.090 Maximum memory used (kb): 1574604. Average memory used (kb): N/A Minor page faults: 165065 Major page faults: 0 Voluntary context switches: 8988