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 18:44:42 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 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38 6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.351 0.659 0.518- 76 1.62 80 1.70 43 1.71 74 1.73 78 1.77 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37 24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.353 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.37 27 0.608 0.542 0.311- 52 1.67 26 2.37 30 2.38 5 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40 38 0.351 0.464 0.560- 23 2.37 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 18 2.38 38 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.588 0.663 0.745- 75 1.59 77 1.60 56 1.66 74 1.68 43 0.338 0.592 0.524- 26 1.62 11 1.71 44 0.113 0.589 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.110 0.604 0.780- 63 1.00 17 1.61 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.875 0.591 0.539- 66 0.99 5 1.63 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.02 16 1.67 56 0.595 0.597 0.744- 37 1.62 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.01 63 0.110 0.626 0.703- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.951 0.622 0.532- 51 0.99 67 0.515 0.596 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.438 0.753 0.653- 79 0.97 74 0.443 0.689 0.646- 42 1.68 11 1.73 75 0.785 0.681 0.719- 42 1.59 76 0.266 0.683 0.392- 11 1.62 77 0.546 0.679 0.884- 42 1.60 78 0.141 0.662 0.586- 11 1.77 79 0.437 0.791 0.660- 73 0.97 80 0.553 0.659 0.453- 11 1.70 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) 0.849597200 0.307943220 0.062588190 0.850225500 0.385263940 0.444352810 0.099530230 0.307640510 0.192566490 0.099699260 0.383588180 0.317824530 0.860092620 0.542761610 0.439663170 0.104314460 0.537929730 0.305234610 0.848321200 0.458941400 0.066325950 0.845894670 0.229975080 0.442239810 0.099623720 0.458716240 0.192724070 0.095640790 0.229194980 0.313641250 0.351171280 0.659416140 0.517829970 0.850096970 0.308199500 0.565182730 0.849602240 0.384572540 0.938826430 0.099896190 0.309577050 0.694619910 0.100663640 0.388264320 0.812974830 0.852288670 0.537594320 0.951080700 0.103411020 0.543422960 0.820623990 0.851187100 0.464291840 0.560463840 0.845962750 0.229283720 0.942574160 0.101289050 0.466799820 0.690481260 0.096165350 0.230471310 0.814960450 0.349553600 0.307977240 0.062679630 0.350013620 0.385348060 0.443869080 0.599604140 0.308119520 0.192479490 0.600535360 0.384003860 0.318296600 0.353039750 0.541136610 0.434525330 0.607860380 0.541572740 0.311026790 0.353558100 0.458843600 0.068772950 0.345533490 0.229721990 0.442074970 0.602622750 0.460769750 0.198613770 0.595812410 0.229698010 0.313871860 0.349118340 0.308082830 0.564658850 0.350949370 0.384811200 0.939714730 0.599387230 0.308720440 0.693571350 0.600048170 0.386807160 0.812343130 0.353757480 0.537104960 0.953420320 0.600872040 0.541701360 0.818796670 0.351494190 0.464410320 0.560243830 0.346225680 0.229274470 0.942705960 0.601238390 0.465037490 0.690876680 0.595995090 0.229982360 0.814605730 0.588315750 0.662853810 0.745168330 0.337746010 0.592160200 0.523745850 0.112965160 0.589471790 0.208394840 0.334891520 0.178168650 0.540365520 0.084594670 0.177461610 0.215911860 0.364042390 0.589356040 0.046841950 0.109604730 0.604476690 0.780406260 0.334865520 0.177780390 0.041069990 0.084967000 0.179955630 0.713857730 0.874989740 0.590885840 0.539470140 0.616692760 0.591395670 0.210033410 0.834630140 0.178527860 0.540763660 0.585025560 0.178063970 0.215850970 0.861310670 0.590057180 0.044192850 0.595166690 0.597252630 0.744204890 0.834880190 0.177779810 0.040901980 0.584798340 0.179187780 0.714293720 0.012659430 0.594330660 0.149029700 0.933759450 0.175302410 0.600997720 0.183576740 0.173892290 0.155799830 0.263646150 0.594159820 0.106765070 0.110430710 0.625847010 0.702994010 0.933876280 0.174080310 0.100977040 0.184519910 0.176044840 0.654162890 0.950509410 0.622311540 0.531576870 0.514862350 0.595593480 0.151759620 0.433921740 0.174722830 0.600567560 0.683999460 0.174426320 0.155744640 0.762495410 0.594658380 0.105653700 0.433838830 0.174245570 0.101210940 0.684108100 0.175599140 0.654289160 0.438280160 0.753008020 0.653022320 0.443100050 0.689163500 0.646147460 0.784626940 0.680627680 0.719489350 0.265713360 0.682775480 0.391976310 0.545955460 0.679263040 0.884484100 0.141129900 0.661995310 0.585721560 0.436625260 0.791208200 0.659636220 0.553027240 0.659370510 0.452844540 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) 0.84959720 0.30794322 0.06258819 0.85022550 0.38526394 0.44435281 0.09953023 0.30764051 0.19256649 0.09969926 0.38358818 0.31782453 0.86009262 0.54276161 0.43966317 0.10431446 0.53792973 0.30523461 0.84832120 0.45894140 0.06632595 0.84589467 0.22997508 0.44223981 0.09962372 0.45871624 0.19272407 0.09564079 0.22919498 0.31364125 0.35117128 0.65941614 0.51782997 0.85009697 0.30819950 0.56518273 0.84960224 0.38457254 0.93882643 0.09989619 0.30957705 0.69461991 0.10066364 0.38826432 0.81297483 0.85228867 0.53759432 0.95108070 0.10341102 0.54342296 0.82062399 0.85118710 0.46429184 0.56046384 0.84596275 0.22928372 0.94257416 0.10128905 0.46679982 0.69048126 0.09616535 0.23047131 0.81496045 0.34955360 0.30797724 0.06267963 0.35001362 0.38534806 0.44386908 0.59960414 0.30811952 0.19247949 0.60053536 0.38400386 0.31829660 0.35303975 0.54113661 0.43452533 0.60786038 0.54157274 0.31102679 0.35355810 0.45884360 0.06877295 0.34553349 0.22972199 0.44207497 0.60262275 0.46076975 0.19861377 0.59581241 0.22969801 0.31387186 0.34911834 0.30808283 0.56465885 0.35094937 0.38481120 0.93971473 0.59938723 0.30872044 0.69357135 0.60004817 0.38680716 0.81234313 0.35375748 0.53710496 0.95342032 0.60087204 0.54170136 0.81879667 0.35149419 0.46441032 0.56024383 0.34622568 0.22927447 0.94270596 0.60123839 0.46503749 0.69087668 0.59599509 0.22998236 0.81460573 0.58831575 0.66285381 0.74516833 0.33774601 0.59216020 0.52374585 0.11296516 0.58947179 0.20839484 0.33489152 0.17816865 0.54036552 0.08459467 0.17746161 0.21591186 0.36404239 0.58935604 0.04684195 0.10960473 0.60447669 0.78040626 0.33486552 0.17778039 0.04106999 0.08496700 0.17995563 0.71385773 0.87498974 0.59088584 0.53947014 0.61669276 0.59139567 0.21003341 0.83463014 0.17852786 0.54076366 0.58502556 0.17806397 0.21585097 0.86131067 0.59005718 0.04419285 0.59516669 0.59725263 0.74420489 0.83488019 0.17777981 0.04090198 0.58479834 0.17918778 0.71429372 0.01265943 0.59433066 0.14902970 0.93375945 0.17530241 0.60099772 0.18357674 0.17389229 0.15579983 0.26364615 0.59415982 0.10676507 0.11043071 0.62584701 0.70299401 0.93387628 0.17408031 0.10097704 0.18451991 0.17604484 0.65416289 0.95050941 0.62231154 0.53157687 0.51486235 0.59559348 0.15175962 0.43392174 0.17472283 0.60056756 0.68399946 0.17442632 0.15574464 0.76249541 0.59465838 0.10565370 0.43383883 0.17424557 0.10121094 0.68410810 0.17559914 0.65428916 0.43828016 0.75300802 0.65302232 0.44310005 0.68916350 0.64614746 0.78462694 0.68062768 0.71948935 0.26571336 0.68277548 0.39197631 0.54595546 0.67926304 0.88448410 0.14112990 0.66199531 0.58572156 0.43662526 0.79120820 0.65963622 0.55302724 0.65937051 0.45284454 position of ions in cartesian coordinates (Angst): 6.51054830 7.79903158 0.67828449 6.51536303 9.75727160 4.81556693 0.76271011 7.79136508 2.08689312 0.76400540 9.71483096 3.44434707 6.59097576 13.74608909 4.76474409 0.79937214 13.62371593 3.30790683 6.50077019 11.62324168 0.71879156 6.48217545 5.82439487 4.79266780 0.76342653 11.61753924 2.08860085 0.73290494 5.80463790 3.39901177 2.69106064 16.70050504 5.61185802 6.51437809 7.80552218 6.12503219 6.51058693 9.73976106 10.17430612 0.76551449 7.84041028 7.52777657 0.77139554 9.83325982 8.81041961 6.53117331 13.61522127 10.30710883 0.79244899 13.76283857 8.89331554 6.52273187 11.75874800 6.07389235 6.48269715 5.80688535 10.21492124 0.77618812 11.82226560 7.48292494 0.73692469 5.83696249 8.83193829 2.67866419 7.79989318 0.67927545 2.68218937 9.75940204 4.81032463 4.59482649 7.80349659 2.08595028 4.60196252 9.72535856 3.44946301 2.70537891 13.70493401 4.70906398 4.65809488 13.71597953 3.37067819 2.70935108 11.62076478 0.74531034 2.64785769 5.81798506 4.79088139 4.61795840 11.66954684 2.15242907 4.56577008 5.81737774 3.40151095 2.67532875 7.80256737 6.11935477 2.68936012 9.74580541 10.18393285 4.59316428 7.81871561 7.51641305 4.59822913 9.79635550 8.80357371 2.71087894 13.60282764 10.33246390 4.60454253 13.71923698 8.87351240 2.69353513 11.76174865 6.07150805 2.65316201 5.80665108 10.21634959 4.60734991 11.77763248 7.48721021 4.56716997 5.82457925 8.82809409 4.50832242 16.78756816 8.07558294 2.58818145 14.99716766 5.67596995 0.86566332 14.92908045 2.25842906 2.56630721 4.51233486 5.85608164 0.64825742 4.49442823 2.33989296 2.78969324 14.92614894 0.50763839 0.83991201 15.30909755 8.45746555 2.56610797 4.50250171 0.44508616 0.65111062 4.55759228 7.73626182 6.70513388 14.96489296 5.84637817 4.72577829 14.97780502 2.27618667 6.39585423 4.52143229 5.86039638 4.48310937 4.50968372 2.33923308 6.60030980 14.94390615 0.47892941 4.56082186 15.12613956 8.06514189 6.39777038 4.50248702 0.44326539 4.48136816 4.53814555 7.74098676 0.09701048 15.05213716 1.61507361 7.15549204 4.43974390 6.51316855 1.40676692 4.40403091 1.68844327 2.02034681 15.04781043 1.15704082 0.84624157 15.85032654 7.61852886 7.15638732 4.40879275 1.09431444 1.41399452 4.45854683 7.08933332 7.28384866 15.76078652 5.76083675 3.94544167 15.08411959 1.64465846 3.32518569 4.42506534 6.50850680 5.24155626 4.41755587 1.68784516 5.84307858 15.06043706 1.14499662 3.32455034 4.41297815 1.09684927 5.24238878 4.44725894 7.09070174 3.35858469 19.07083172 7.07697267 3.39551999 17.45389263 7.00246802 6.01267470 17.23771275 7.79729315 2.03618805 17.29210836 4.24794919 4.18371129 17.20315160 9.58538416 1.08149254 16.76582562 6.34761683 3.34590303 20.03829711 7.14864922 4.23790304 16.69934941 4.90759402 -------------------------------------------------------------------------------------------------------- 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 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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 2352 Maximum index for augmentation-charges 4215 (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) : 0.2097411E+04 (-0.1161192E+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 = 24124.28626289 -Hartree energ DENC = -38297.64076572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28965360 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00297516 eigenvalues EBANDS = -539.61429973 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.41117910 eV energy without entropy = 2097.40820393 energy(sigma->0) = 2097.41018738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2240320E+04 (-0.2150350E+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 = 24124.28626289 -Hartree energ DENC = -38297.64076572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28965360 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01454313 eigenvalues EBANDS = -2779.94587619 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.90882940 eV energy without entropy = -142.92337253 energy(sigma->0) = -142.91367711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3233450E+03 (-0.3199720E+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 = 24124.28626289 -Hartree energ DENC = -38297.64076572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28965360 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01516380 eigenvalues EBANDS = -3103.26117036 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.25383050 eV energy without entropy = -466.23866670 energy(sigma->0) = -466.24877590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1298591E+02 (-0.1293353E+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 = 24124.28626289 -Hartree energ DENC = -38297.64076572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28965360 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01584974 eigenvalues EBANDS = -3116.24639576 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.23974183 eV energy without entropy = -479.22389209 energy(sigma->0) = -479.23445859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4671811E+00 (-0.4669140E+00) number of electron 325.9999813 magnetization augmentation part 12.2104829 magnetization Broyden mixing: rms(total) = 0.42735E+01 rms(broyden)= 0.42702E+01 rms(prec ) = 0.44569E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38297.64076572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28965360 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01588822 eigenvalues EBANDS = -3116.71353832 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.70692288 eV energy without entropy = -479.69103466 energy(sigma->0) = -479.70162681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3256413E+02 (-0.1426197E+02) number of electron 325.9999846 magnetization augmentation part 9.4589877 magnetization Broyden mixing: rms(total) = 0.27154E+01 rms(broyden)= 0.27135E+01 rms(prec ) = 0.27763E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9084 0.9084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38703.30455840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.53771330 PAW double counting = 19905.42977388 -19236.45716268 entropy T*S EENTRO = 0.01004042 eigenvalues EBANDS = -2698.52673221 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.14278859 eV energy without entropy = -447.15282901 energy(sigma->0) = -447.14613540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1920592E+01 (-0.7486180E+01) number of electron 325.9999852 magnetization augmentation part 9.1097868 magnetization Broyden mixing: rms(total) = 0.13659E+01 rms(broyden)= 0.13641E+01 rms(prec ) = 0.14328E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9944 1.1952 0.7935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38759.10427483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.58095990 PAW double counting = 26903.48683553 -26234.56478704 entropy T*S EENTRO = -0.01477748 eigenvalues EBANDS = -2648.61547377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.06338060 eV energy without entropy = -449.04860312 energy(sigma->0) = -449.05845477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) : 0.2803648E+01 (-0.8085699E+00) number of electron 325.9999850 magnetization augmentation part 9.0881798 magnetization Broyden mixing: rms(total) = 0.86238E+00 rms(broyden)= 0.86065E+00 rms(prec ) = 0.91551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0509 1.4528 1.1625 0.5374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38766.86750890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.12338242 PAW double counting = 30838.49962318 -30169.16040907 entropy T*S EENTRO = -0.02330233 eigenvalues EBANDS = -2640.99965458 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.25973219 eV energy without entropy = -446.23642986 energy(sigma->0) = -446.25196475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.5611498E+00 (-0.1493637E+01) number of electron 325.9999848 magnetization augmentation part 9.4152670 magnetization Broyden mixing: rms(total) = 0.48433E+00 rms(broyden)= 0.48139E+00 rms(prec ) = 0.56164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1434 2.1862 0.9663 0.9663 0.4546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38786.09902478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.79204166 PAW double counting = 33171.21679175 -32501.74653376 entropy T*S EENTRO = -0.00683499 eigenvalues EBANDS = -2624.14545899 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.82088201 eV energy without entropy = -446.81404703 energy(sigma->0) = -446.81860369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.8215878E+00 (-0.5947977E-01) number of electron 325.9999848 magnetization augmentation part 9.2084766 magnetization Broyden mixing: rms(total) = 0.32112E+00 rms(broyden)= 0.31878E+00 rms(prec ) = 0.35357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 2.2654 1.0809 1.0809 0.8499 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38812.80229572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57032510 PAW double counting = 34964.66587100 -34295.45007288 entropy T*S EENTRO = -0.05187996 eigenvalues EBANDS = -2599.09937884 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99929420 eV energy without entropy = -445.94741424 energy(sigma->0) = -445.98200088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1141775E+00 (-0.2333497E+00) number of electron 325.9999850 magnetization augmentation part 9.3263063 magnetization Broyden mixing: rms(total) = 0.40684E+00 rms(broyden)= 0.40444E+00 rms(prec ) = 0.47498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0974 2.3088 1.4772 0.9497 0.9497 0.5503 0.3487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38818.32772880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02707906 PAW double counting = 35029.70314194 -34360.43959215 entropy T*S EENTRO = 0.01144433 eigenvalues EBANDS = -2594.25595314 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11347166 eV energy without entropy = -446.12491599 energy(sigma->0) = -446.11728643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.9553392E-01 (-0.2147081E+00) number of electron 325.9999849 magnetization augmentation part 9.1324138 magnetization Broyden mixing: rms(total) = 0.32382E+00 rms(broyden)= 0.32052E+00 rms(prec ) = 0.36549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 2.3396 2.3396 0.9677 0.9677 0.9514 0.5123 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38816.83838073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21368864 PAW double counting = 35026.27741928 -34356.97173114 entropy T*S EENTRO = -0.04682090 eigenvalues EBANDS = -2595.82024998 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01793773 eV energy without entropy = -445.97111683 energy(sigma->0) = -446.00233077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4200913E-01 (-0.1806985E+00) number of electron 325.9999849 magnetization augmentation part 9.3324005 magnetization Broyden mixing: rms(total) = 0.37173E+00 rms(broyden)= 0.36939E+00 rms(prec ) = 0.42977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1352 2.4047 2.4047 0.9676 0.9676 0.9325 0.6456 0.4679 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38814.41794367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93926799 PAW double counting = 34698.82711906 -34029.35876303 entropy T*S EENTRO = -0.01159383 eigenvalues EBANDS = -2598.20617046 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.05994686 eV energy without entropy = -446.04835303 energy(sigma->0) = -446.05608225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.1010193E+00 (-0.2976487E-01) number of electron 325.9999849 magnetization augmentation part 9.2474636 magnetization Broyden mixing: rms(total) = 0.40865E-01 rms(broyden)= 0.36354E-01 rms(prec ) = 0.43671E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1262 2.4733 2.4733 1.0972 0.9746 0.9746 0.6859 0.6859 0.4790 0.2924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38813.49465702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03591116 PAW double counting = 34694.16442884 -34024.69283942 entropy T*S EENTRO = -0.07531631 eigenvalues EBANDS = -2599.06459190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95892756 eV energy without entropy = -445.88361125 energy(sigma->0) = -445.93382212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.8454851E-02 (-0.2297808E-02) number of electron 325.9999849 magnetization augmentation part 9.2352800 magnetization Broyden mixing: rms(total) = 0.31444E-01 rms(broyden)= 0.30640E-01 rms(prec ) = 0.35136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1151 2.5835 2.5835 1.1827 0.8698 0.8698 0.8300 0.8300 0.6309 0.4785 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38813.75984037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08243784 PAW double counting = 34693.22170206 -34023.74650748 entropy T*S EENTRO = -0.07909307 eigenvalues EBANDS = -2598.85421848 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96738241 eV energy without entropy = -445.88828934 energy(sigma->0) = -445.94101805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1608262E-02 (-0.4795237E-03) number of electron 325.9999849 magnetization augmentation part 9.2425240 magnetization Broyden mixing: rms(total) = 0.15786E-01 rms(broyden)= 0.15724E-01 rms(prec ) = 0.20281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1320 2.8739 2.3099 1.6754 0.9808 0.9808 0.8783 0.6944 0.6944 0.5995 0.4720 0.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38813.82369609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11331082 PAW double counting = 34657.76155607 -33988.27722048 entropy T*S EENTRO = -0.07809240 eigenvalues EBANDS = -2598.83298569 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96899067 eV energy without entropy = -445.89089827 energy(sigma->0) = -445.94295987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1948286E-02 (-0.2230846E-03) number of electron 325.9999849 magnetization augmentation part 9.2312292 magnetization Broyden mixing: rms(total) = 0.19233E-01 rms(broyden)= 0.19104E-01 rms(prec ) = 0.22700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1542 2.9861 2.2265 2.2265 0.8324 0.8324 0.9272 0.9272 0.7722 0.7722 0.5748 0.4805 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38813.99253193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16006385 PAW double counting = 34656.60348097 -33987.12727874 entropy T*S EENTRO = -0.07879094 eigenvalues EBANDS = -2598.70401928 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97093896 eV energy without entropy = -445.89214802 energy(sigma->0) = -445.94467531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.2605757E-02 (-0.3155980E-03) number of electron 325.9999849 magnetization augmentation part 9.2427123 magnetization Broyden mixing: rms(total) = 0.29516E-01 rms(broyden)= 0.29348E-01 rms(prec ) = 0.34668E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2009 3.3272 2.3424 2.0352 1.3374 0.9333 0.9333 0.9445 0.9445 0.7088 0.7088 0.6242 0.4799 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38813.80662479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15599540 PAW double counting = 34644.76515298 -33975.29225679 entropy T*S EENTRO = -0.07823603 eigenvalues EBANDS = -2598.88571257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97354472 eV energy without entropy = -445.89530869 energy(sigma->0) = -445.94746604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) :-0.2877196E-02 (-0.5268621E-03) number of electron 325.9999849 magnetization augmentation part 9.2257911 magnetization Broyden mixing: rms(total) = 0.41839E-01 rms(broyden)= 0.41561E-01 rms(prec ) = 0.47933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2212 3.1475 2.5314 2.5314 1.5648 0.9129 0.9129 1.0004 1.0004 0.7545 0.7545 0.6044 0.6044 0.4857 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38813.02337357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14428045 PAW double counting = 34632.12731770 -33962.65023667 entropy T*S EENTRO = -0.07803526 eigenvalues EBANDS = -2599.66451166 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97642191 eV energy without entropy = -445.89838666 energy(sigma->0) = -445.95041016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.7146701E-03 (-0.1082558E-03) number of electron 325.9999849 magnetization augmentation part 9.2356948 magnetization Broyden mixing: rms(total) = 0.97694E-02 rms(broyden)= 0.96396E-02 rms(prec ) = 0.10964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 3.6976 2.7163 2.2953 2.0191 0.9631 0.9631 1.0233 1.0233 0.7631 0.7631 0.2922 0.6908 0.6908 0.4835 0.5714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38812.85672423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13728055 PAW double counting = 34637.41642110 -33967.93852874 entropy T*S EENTRO = -0.07814535 eigenvalues EBANDS = -2599.82557701 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97713658 eV energy without entropy = -445.89899123 energy(sigma->0) = -445.95108813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1192660E-02 (-0.5787636E-04) number of electron 325.9999849 magnetization augmentation part 9.2373875 magnetization Broyden mixing: rms(total) = 0.32245E-02 rms(broyden)= 0.31329E-02 rms(prec ) = 0.35953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 4.7450 2.7205 2.3459 1.7157 1.1022 1.1022 1.0305 1.0305 0.7861 0.7861 0.2922 0.7567 0.7567 0.6709 0.4843 0.5589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38812.78733631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14288440 PAW double counting = 34636.58958539 -33967.11120569 entropy T*S EENTRO = -0.07829892 eigenvalues EBANDS = -2599.90209521 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97832924 eV energy without entropy = -445.90003033 energy(sigma->0) = -445.95222960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5502327E-03 (-0.2654906E-04) number of electron 325.9999849 magnetization augmentation part 9.2382977 magnetization Broyden mixing: rms(total) = 0.92413E-02 rms(broyden)= 0.91974E-02 rms(prec ) = 0.10504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 4.9949 2.8939 2.4057 1.6403 1.1455 1.1455 0.9275 0.9275 0.8811 0.8811 0.2922 0.7989 0.7989 0.7111 0.7111 0.4843 0.5682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38812.81894910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14799511 PAW double counting = 34639.12625375 -33969.65040701 entropy T*S EENTRO = -0.07843105 eigenvalues EBANDS = -2599.87347827 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97887947 eV energy without entropy = -445.90044843 energy(sigma->0) = -445.95273579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.2016390E-03 (-0.7081393E-05) number of electron 325.9999849 magnetization augmentation part 9.2372398 magnetization Broyden mixing: rms(total) = 0.31909E-02 rms(broyden)= 0.31774E-02 rms(prec ) = 0.35625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 5.7367 2.7832 2.2917 1.7518 1.7518 1.0521 1.0521 0.9368 0.9368 0.8074 0.8074 0.8584 0.8584 0.2922 0.6832 0.6832 0.4845 0.5566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38812.71688438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14462325 PAW double counting = 34640.98291658 -33971.50643756 entropy T*S EENTRO = -0.07850329 eigenvalues EBANDS = -2599.97293281 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97908111 eV energy without entropy = -445.90057783 energy(sigma->0) = -445.95291335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.1836586E-03 (-0.4596221E-05) number of electron 325.9999849 magnetization augmentation part 9.2372602 magnetization Broyden mixing: rms(total) = 0.17012E-02 rms(broyden)= 0.16959E-02 rms(prec ) = 0.19739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 6.1618 3.0115 2.3071 2.3071 1.3293 1.3293 1.0508 1.0508 0.9637 0.9637 0.8053 0.8053 0.2922 0.8293 0.7594 0.7594 0.6965 0.4844 0.5636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38812.66074326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14271924 PAW double counting = 34639.85787562 -33970.38121350 entropy T*S EENTRO = -0.07851564 eigenvalues EBANDS = -2600.02752432 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97926477 eV energy without entropy = -445.90074913 energy(sigma->0) = -445.95309289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1288 total energy-change (2. order) :-0.1868596E-03 (-0.2228322E-05) number of electron 325.9999849 magnetization augmentation part 9.2362772 magnetization Broyden mixing: rms(total) = 0.21705E-02 rms(broyden)= 0.21491E-02 rms(prec ) = 0.25135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 7.0792 3.1377 2.5256 2.5256 1.3734 1.3734 1.0663 1.0663 0.9639 0.9639 0.8102 0.8102 0.2922 0.8325 0.8325 0.7621 0.7621 0.4845 0.5607 0.6591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38812.64216907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14370762 PAW double counting = 34641.95036487 -33972.47424658 entropy T*S EENTRO = -0.07849074 eigenvalues EBANDS = -2600.04675483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97945163 eV energy without entropy = -445.90096089 energy(sigma->0) = -445.95328805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.8382299E-04 (-0.7455273E-06) number of electron 325.9999849 magnetization augmentation part 9.2365439 magnetization Broyden mixing: rms(total) = 0.90950E-03 rms(broyden)= 0.90855E-03 rms(prec ) = 0.10653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 7.1694 3.3030 2.5491 2.4086 1.4770 1.0506 1.0506 1.1861 1.1861 0.9850 0.9850 0.2922 0.8175 0.8175 0.8111 0.8111 0.4845 0.7855 0.7122 0.7122 0.5602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38812.62855128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14365054 PAW double counting = 34642.09196726 -33972.61580775 entropy T*S EENTRO = -0.07847612 eigenvalues EBANDS = -2600.06045520 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97953545 eV energy without entropy = -445.90105934 energy(sigma->0) = -445.95337675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2846300E-04 (-0.3179372E-06) number of electron 325.9999849 magnetization augmentation part 9.2370264 magnetization Broyden mixing: rms(total) = 0.95008E-03 rms(broyden)= 0.93857E-03 rms(prec ) = 0.10824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 7.5061 3.1561 3.1561 2.4132 1.8597 1.8597 1.0784 1.0784 1.1418 1.1418 0.9810 0.9810 0.8117 0.8117 0.2922 0.8025 0.8025 0.4845 0.8025 0.5605 0.6904 0.6904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38812.63161041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14384189 PAW double counting = 34642.28850334 -33972.81255057 entropy T*S EENTRO = -0.07847292 eigenvalues EBANDS = -2600.05741235 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97956392 eV energy without entropy = -445.90109100 energy(sigma->0) = -445.95340628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.3750432E-04 (-0.3169882E-06) number of electron 325.9999849 magnetization augmentation part 9.2367010 magnetization Broyden mixing: rms(total) = 0.34401E-03 rms(broyden)= 0.33769E-03 rms(prec ) = 0.38961E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 7.6500 3.9780 2.8007 2.3252 2.3252 1.5631 1.0547 1.0547 1.1025 1.1025 0.9879 0.9879 0.2922 0.8126 0.8126 0.8007 0.8007 0.9151 0.8779 0.4845 0.5606 0.6959 0.6959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38812.61619850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14397595 PAW double counting = 34641.89953526 -33972.42375885 entropy T*S EENTRO = -0.07848043 eigenvalues EBANDS = -2600.07281194 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97960142 eV energy without entropy = -445.90112099 energy(sigma->0) = -445.95344128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8243729E-05 (-0.5543798E-07) number of electron 325.9999849 magnetization augmentation part 9.2367010 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24124.28626289 -Hartree energ DENC = -38812.61377402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14400405 PAW double counting = 34642.07792282 -33972.60219661 entropy T*S EENTRO = -0.07848085 eigenvalues EBANDS = -2600.07522216 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97960967 eV energy without entropy = -445.90112882 energy(sigma->0) = -445.95344938 -------------------------------------------------------------------------------------------------------- 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 -89.9376 2 -89.9411 3 -89.9307 4 -89.9203 5 -90.0719 6 -90.0826 7 -89.8133 8 -90.2811 9 -89.8030 10 -90.2733 11 -89.7745 12 -89.9019 13 -89.9403 14 -89.9297 15 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0.735E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51055 7.79903 0.67828 0.002556 -0.002166 -0.003728 6.51536 9.75727 4.81557 -0.000331 -0.002228 0.006366 0.76271 7.79137 2.08689 0.002866 -0.001658 0.006042 0.76401 9.71483 3.44435 0.010249 0.002302 0.005994 6.59098 13.74609 4.76474 0.043695 -0.044054 -0.030203 0.79937 13.62372 3.30791 -0.038955 -0.013387 -0.053354 6.50077 11.62324 0.71879 0.006091 0.004160 -0.013042 6.48218 5.82439 4.79267 0.002378 0.002751 0.004717 0.76343 11.61754 2.08860 0.005490 0.005375 0.009759 0.73290 5.80464 3.39901 0.002344 0.000674 -0.000610 2.69106 16.70051 5.61186 0.107860 -0.091467 -0.143805 6.51438 7.80552 6.12503 0.002778 0.001060 -0.003998 6.51059 9.73976 10.17431 0.011405 0.000935 -0.011329 0.76551 7.84041 7.52778 0.004861 0.010210 0.003200 0.77140 9.83326 8.81042 0.004709 0.009086 -0.021422 6.53117 13.61522 10.30711 -0.004943 0.024272 0.011426 0.79245 13.76284 8.89332 0.007992 -0.042742 0.012568 6.52273 11.75875 6.07389 -0.000086 0.020573 -0.008213 6.48270 5.80689 10.21492 0.003351 0.000702 0.002276 0.77619 11.82227 7.48292 0.009152 0.014354 -0.000066 0.73692 5.83696 8.83194 0.006479 0.003556 -0.005193 2.67866 7.79989 0.67928 -0.000284 -0.005497 -0.005786 2.68219 9.75940 4.81032 0.004931 -0.013463 0.019124 4.59483 7.80350 2.08595 0.000115 0.003052 0.007929 4.60196 9.72536 3.44946 -0.007130 0.008350 0.004820 2.70538 13.70493 4.70906 -0.017942 0.091842 0.109176 4.65809 13.71598 3.37068 0.049815 0.001180 0.003444 2.70935 11.62076 0.74531 0.002533 -0.001731 -0.010266 2.64786 5.81799 4.79088 0.001175 0.012727 0.007035 4.61796 11.66955 2.15243 0.021013 0.016659 -0.004248 4.56577 5.81738 3.40151 -0.001195 -0.003260 0.000063 2.67533 7.80257 6.11935 0.002914 0.010862 -0.012735 2.68936 9.74581 10.18393 -0.003128 -0.006331 -0.003081 4.59316 7.81872 7.51641 -0.003690 0.003309 -0.000557 4.59823 9.79636 8.80357 -0.004217 0.016318 -0.012945 2.71088 13.60283 10.33246 0.011019 -0.006634 0.011462 4.60454 13.71924 8.87351 -0.007720 -0.026910 0.014521 2.69354 11.76175 6.07151 0.001611 -0.068790 0.013327 2.65316 5.80665 10.21635 0.000018 0.002937 0.004092 4.60735 11.77763 7.48721 -0.005155 0.015552 0.005292 4.56717 5.82458 8.82809 0.001654 0.003434 -0.002248 4.50832 16.78757 8.07558 0.023916 0.094149 0.012618 2.58818 14.99717 5.67597 -0.060101 -0.017858 0.030167 0.86566 14.92908 2.25843 0.008544 0.010855 -0.002688 2.56631 4.51233 5.85608 -0.001917 0.009272 -0.001836 0.64826 4.49443 2.33989 -0.001738 -0.001205 0.002190 2.78969 14.92615 0.50764 -0.001713 -0.000477 0.001178 0.83991 15.30910 8.45747 -0.015970 -0.033434 0.081944 2.56611 4.50250 0.44509 -0.001422 -0.000800 -0.002096 0.65111 4.55759 7.73626 -0.001735 0.001242 0.003571 6.70513 14.96489 5.84638 0.033935 0.016620 0.039314 4.72578 14.97781 2.27619 0.030603 -0.005844 -0.030926 6.39585 4.52143 5.86040 -0.001402 -0.005321 -0.002366 4.48311 4.50968 2.33923 -0.001635 -0.005720 0.001816 6.60031 14.94391 0.47893 0.007203 0.000696 -0.005143 4.56082 15.12614 8.06514 -0.073554 -0.046169 -0.004993 6.39777 4.50249 0.44327 -0.001787 -0.002022 -0.002463 4.48137 4.53815 7.74099 -0.000628 -0.001388 0.004025 0.09701 15.05214 1.61507 -0.007150 -0.007404 -0.000024 7.15549 4.43974 6.51317 0.003703 -0.001381 0.001618 1.40677 4.40403 1.68844 0.004064 0.000239 -0.001251 2.02035 15.04781 1.15704 -0.010029 0.008041 0.010121 0.84624 15.85033 7.61853 0.115590 0.076133 -0.153349 7.15639 4.40879 1.09431 0.003869 -0.000427 0.000694 1.41399 4.45855 7.08933 0.003678 0.003368 -0.000428 7.28385 15.76079 5.76084 -0.038169 0.001219 -0.012466 3.94544 15.08412 1.64466 -0.010927 0.020095 -0.012129 3.32519 4.42507 6.50851 0.003790 0.005156 -0.000661 5.24156 4.41756 1.68785 0.003957 -0.001395 -0.002802 5.84308 15.06044 1.14500 -0.016788 0.004737 0.013717 3.32455 4.41298 1.09685 0.004757 -0.000773 0.001794 5.24239 4.44726 7.09070 0.005328 -0.001068 -0.000921 3.35858 19.07083 7.07697 -0.051037 -0.289364 -0.013240 3.39552 17.45389 7.00247 -0.060482 -0.111857 -0.075395 6.01267 17.23771 7.79729 0.005135 0.080453 -0.028726 2.03619 17.29211 4.24795 -0.015544 0.037051 0.210965 4.18371 17.20315 9.58538 -0.020546 -0.026873 0.010502 1.08149 16.76583 6.34762 -0.041907 -0.054466 0.012220 3.34590 20.03830 7.14865 0.001231 0.476136 0.037785 4.23790 16.69935 4.90759 -0.059402 -0.186126 -0.038145 ----------------------------------------------------------------------------------- total drift: 0.033863 -0.032969 0.077079 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9796096657 eV energy without entropy= -445.9011288156 energy(sigma->0) = -445.95344938 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.720 5 0.705 0.918 0.173 1.796 6 0.714 0.919 0.153 1.786 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.596 0.887 0.453 1.936 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.903 0.153 1.774 17 0.709 0.906 0.186 1.800 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.910 0.054 1.690 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.712 24 0.725 0.924 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.706 0.928 0.184 1.818 27 0.714 0.906 0.153 1.773 28 0.727 0.939 0.059 1.725 29 0.706 0.914 0.148 1.768 30 0.728 0.929 0.058 1.715 31 0.707 0.915 0.149 1.770 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.707 36 0.719 0.905 0.154 1.778 37 0.707 0.903 0.176 1.786 38 0.727 0.920 0.055 1.702 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.630 0.953 0.482 2.065 43 1.243 2.953 0.006 4.202 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.241 2.957 0.008 4.206 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.948 0.009 4.200 52 1.247 2.940 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.967 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.134 0.006 0.000 0.140 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 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 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.134 0.007 0.000 0.142 74 1.009 2.075 0.006 3.091 75 1.475 3.749 0.006 5.229 76 1.473 3.749 0.005 5.228 77 1.474 3.749 0.006 5.229 78 1.471 3.742 0.003 5.216 79 1.471 3.747 0.007 5.225 80 1.476 3.728 0.004 5.208 -------------------------------------------------- tot 61.81 110.35 5.04 177.20 total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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): 772.994 User time (sec): 771.162 System time (sec): 1.832 Elapsed time (sec): 773.078 Maximum memory used (kb): 1588440. Average memory used (kb): N/A Minor page faults: 176948 Major page faults: 0 Voluntary context switches: 8156