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 08:27:28 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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.64 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.36 7 0.849 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38 11 0.350 0.657 0.520- 76 1.55 78 1.63 43 1.64 74 1.69 12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38 17 0.100 0.541 0.822- 48 1.58 16 2.36 36 2.38 20 2.39 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.539 0.434- 43 1.64 27 2.36 6 2.36 38 2.38 27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.600 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.38 37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38 38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.601 0.659 0.741- 77 1.60 75 1.61 56 1.64 74 1.68 43 0.350 0.592 0.522- 26 1.64 11 1.64 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.112 0.597 0.754- 63 0.94 17 1.58 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.851 0.595 0.523- 66 0.98 5 1.64 52 0.615 0.589 0.209- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.593 0.595 0.743- 42 1.64 37 1.64 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 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.039 0.624 0.729- 48 0.94 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.943 0.621 0.524- 51 0.98 67 0.513 0.594 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.454 0.733 0.642- 74 1.22 74 0.467 0.685 0.634- 73 1.22 42 1.68 11 1.69 75 0.803 0.674 0.721- 42 1.61 76 0.361 0.681 0.389- 11 1.55 77 0.556 0.681 0.876- 42 1.60 78 0.145 0.668 0.550- 11 1.63 79 0.427 0.793 0.666- 80 0.567 0.762 0.540- 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) 0.848239980 0.307019430 0.063122360 0.848651210 0.385118360 0.444543170 0.098083630 0.306956550 0.193016290 0.098480830 0.383087830 0.317973000 0.855425430 0.541333470 0.436115040 0.103256060 0.537256510 0.307445690 0.848538040 0.458223930 0.065590430 0.844579070 0.229159660 0.442068350 0.099070900 0.458256680 0.192774290 0.094545260 0.228493020 0.314095370 0.349640490 0.656548240 0.520350630 0.848293720 0.307584130 0.564402670 0.849194760 0.383482010 0.938935690 0.098226850 0.307985540 0.693589350 0.099374530 0.386111670 0.812341990 0.850666040 0.536867450 0.949724280 0.099640740 0.541220520 0.821588710 0.850195450 0.464036110 0.562190200 0.844570400 0.228415570 0.942743000 0.099448530 0.464654750 0.692254220 0.094608290 0.229297920 0.815018070 0.348071390 0.306994130 0.063179690 0.348943410 0.384728950 0.444099310 0.598212900 0.306998950 0.192838530 0.599059890 0.383171200 0.317742800 0.353748490 0.539144360 0.434015780 0.605503660 0.538646780 0.309040340 0.350141740 0.458087930 0.066495220 0.344612590 0.228983310 0.442017850 0.600191910 0.458965290 0.194626390 0.594619650 0.228511410 0.313934720 0.348105300 0.307350090 0.564384910 0.349239810 0.383493820 0.939213970 0.598178650 0.307745510 0.693344290 0.599223460 0.385632480 0.812408150 0.349291290 0.536680830 0.951086810 0.598104190 0.539662630 0.822667370 0.349752000 0.463178560 0.562805100 0.344520870 0.228403910 0.942830790 0.600096070 0.463939690 0.692019010 0.594512540 0.229175730 0.815018250 0.600795010 0.659492460 0.740581080 0.349777090 0.591798140 0.521886530 0.112030070 0.589540860 0.211663260 0.333647050 0.177743100 0.541259610 0.083505590 0.176828550 0.216044150 0.361270320 0.588857930 0.046151700 0.111634390 0.596593860 0.753985040 0.333550580 0.176817430 0.041089430 0.083762680 0.178441840 0.714705280 0.850690660 0.594505580 0.522780560 0.615096200 0.589257140 0.209271190 0.833601630 0.178013320 0.541563170 0.583774690 0.176844760 0.215880760 0.862003270 0.589381640 0.044130880 0.592577260 0.594752280 0.742900480 0.833749800 0.176839410 0.041039010 0.583617400 0.178276200 0.714853090 0.012122520 0.593445980 0.151567620 0.932848160 0.174739220 0.601767780 0.182475140 0.173309940 0.155863990 0.261700460 0.593434520 0.106451250 0.038942420 0.624348440 0.729397960 0.932613370 0.173418590 0.101369780 0.183128980 0.174956780 0.654672960 0.943224570 0.621039260 0.523688430 0.513247930 0.593584840 0.150931290 0.432752330 0.174451610 0.601537530 0.682668790 0.173367790 0.155602590 0.762362060 0.593378360 0.105018440 0.432580860 0.173342380 0.101248840 0.682929650 0.174918400 0.654723530 0.454266380 0.733496530 0.642042710 0.466670820 0.685493160 0.633576160 0.803153840 0.674297780 0.721372800 0.361381290 0.680961910 0.388981650 0.556373440 0.680786750 0.875621330 0.144734090 0.668470070 0.550046550 0.426669460 0.792707600 0.665726060 0.567252410 0.761895030 0.539604780 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) 0.84823998 0.30701943 0.06312236 0.84865121 0.38511836 0.44454317 0.09808363 0.30695655 0.19301629 0.09848083 0.38308783 0.31797300 0.85542543 0.54133347 0.43611504 0.10325606 0.53725651 0.30744569 0.84853804 0.45822393 0.06559043 0.84457907 0.22915966 0.44206835 0.09907090 0.45825668 0.19277429 0.09454526 0.22849302 0.31409537 0.34964049 0.65654824 0.52035063 0.84829372 0.30758413 0.56440267 0.84919476 0.38348201 0.93893569 0.09822685 0.30798554 0.69358935 0.09937453 0.38611167 0.81234199 0.85066604 0.53686745 0.94972428 0.09964074 0.54122052 0.82158871 0.85019545 0.46403611 0.56219020 0.84457040 0.22841557 0.94274300 0.09944853 0.46465475 0.69225422 0.09460829 0.22929792 0.81501807 0.34807139 0.30699413 0.06317969 0.34894341 0.38472895 0.44409931 0.59821290 0.30699895 0.19283853 0.59905989 0.38317120 0.31774280 0.35374849 0.53914436 0.43401578 0.60550366 0.53864678 0.30904034 0.35014174 0.45808793 0.06649522 0.34461259 0.22898331 0.44201785 0.60019191 0.45896529 0.19462639 0.59461965 0.22851141 0.31393472 0.34810530 0.30735009 0.56438491 0.34923981 0.38349382 0.93921397 0.59817865 0.30774551 0.69334429 0.59922346 0.38563248 0.81240815 0.34929129 0.53668083 0.95108681 0.59810419 0.53966263 0.82266737 0.34975200 0.46317856 0.56280510 0.34452087 0.22840391 0.94283079 0.60009607 0.46393969 0.69201901 0.59451254 0.22917573 0.81501825 0.60079501 0.65949246 0.74058108 0.34977709 0.59179814 0.52188653 0.11203007 0.58954086 0.21166326 0.33364705 0.17774310 0.54125961 0.08350559 0.17682855 0.21604415 0.36127032 0.58885793 0.04615170 0.11163439 0.59659386 0.75398504 0.33355058 0.17681743 0.04108943 0.08376268 0.17844184 0.71470528 0.85069066 0.59450558 0.52278056 0.61509620 0.58925714 0.20927119 0.83360163 0.17801332 0.54156317 0.58377469 0.17684476 0.21588076 0.86200327 0.58938164 0.04413088 0.59257726 0.59475228 0.74290048 0.83374980 0.17683941 0.04103901 0.58361740 0.17827620 0.71485309 0.01212252 0.59344598 0.15156762 0.93284816 0.17473922 0.60176778 0.18247514 0.17330994 0.15586399 0.26170046 0.59343452 0.10645125 0.03894242 0.62434844 0.72939796 0.93261337 0.17341859 0.10136978 0.18312898 0.17495678 0.65467296 0.94322457 0.62103926 0.52368843 0.51324793 0.59358484 0.15093129 0.43275233 0.17445161 0.60153753 0.68266879 0.17336779 0.15560259 0.76236206 0.59337836 0.10501844 0.43258086 0.17334238 0.10124884 0.68292965 0.17491840 0.65472353 0.45426638 0.73349653 0.64204271 0.46667082 0.68549316 0.63357616 0.80315384 0.67429778 0.72137280 0.36138129 0.68096191 0.38898165 0.55637344 0.68078675 0.87562133 0.14473409 0.66847007 0.55004655 0.42666946 0.79270760 0.66572606 0.56725241 0.76189503 0.53960478 position of ions in cartesian coordinates (Angst): 6.50014779 7.77563549 0.68407343 6.50329909 9.75358461 4.81762991 0.75162467 7.77404298 2.09176772 0.75466845 9.70215900 3.44595607 6.55521061 13.70991973 4.72629208 0.79126151 13.60666582 3.33186888 6.50243185 11.60507090 0.71082054 6.47209387 5.80374338 4.79080965 0.75919021 11.60590033 2.08914510 0.72450978 5.78685992 3.40393319 2.67933004 16.62787204 5.63917507 6.50055961 7.78993719 6.11657848 6.50746437 9.71214208 10.17549020 0.75272217 7.80010338 7.51660812 0.76151696 9.77874138 8.80356135 6.51873893 13.59681241 10.29240895 0.76355695 13.70705913 8.90377046 6.51513275 11.75227133 6.09260137 6.47202743 5.78489841 10.21675100 0.76208403 11.76793913 7.50213897 0.72499279 5.80724498 8.83256273 2.66730587 7.77499474 0.68469473 2.67398825 9.74372233 4.81281969 4.58416527 7.77511681 2.08984129 4.59065584 9.70427045 3.44346134 2.71081005 13.65447789 4.70354185 4.64003510 13.64187608 3.34915052 2.68317117 11.60162653 0.72062599 2.64080074 5.79927711 4.79026237 4.59933063 11.62384673 2.10921679 4.55662984 5.78732567 3.40219218 2.66756572 7.78400985 6.11638601 2.67625959 9.71244118 10.17850599 4.58390281 7.79402434 7.51395234 4.59190930 9.76660531 8.80427835 2.67665408 13.59208604 10.30717504 4.58333222 13.66760370 8.91546018 2.68018455 11.73055285 6.09926520 2.64009788 5.78460311 10.21770241 4.59859619 11.74982938 7.49958994 4.55580905 5.80415037 8.83256468 4.60395224 16.70243794 8.02586972 2.68037682 14.98799805 5.65582002 0.85849763 14.93082973 2.29384978 2.55677071 4.50155730 5.86577112 0.63991169 4.47839522 2.34132663 2.76845059 14.91353371 0.50015797 0.85546549 15.10945542 8.17113191 2.55603145 4.47811360 0.44529684 0.64188179 4.51925373 7.74544694 6.51892760 15.05656722 5.66550885 4.71354369 14.92364418 2.26792630 6.38797265 4.50840094 5.86906088 4.47352383 4.47880576 2.33955593 6.60561726 14.92679729 0.47825782 4.54097880 15.06281519 8.05100566 6.38910809 4.47867027 0.44475042 4.47231850 4.51505870 7.74704880 0.09289608 15.02973158 1.64257771 7.14850873 4.42548043 6.52151389 1.39832525 4.38928220 1.68913858 2.00543680 15.02944134 1.15363987 0.29841966 15.81237346 7.90467534 7.14670952 4.39203389 1.09857066 1.40333569 4.43099040 7.09486108 7.22802420 15.72856451 5.67534767 3.93307021 15.03324837 1.63568163 3.31622438 4.41819637 6.51901861 5.23135920 4.39074732 1.68630572 5.84205670 15.02801902 1.13811214 3.31491039 4.39010378 1.09726000 5.23335820 4.43001838 7.09540912 3.48108870 18.57667982 6.95798378 3.57614516 17.36093687 6.86622958 6.15464819 17.07740044 7.81770459 2.76930096 17.24617753 4.21549528 4.26354531 17.24174139 9.48933601 1.10911181 16.92980669 5.96099747 3.26961074 20.07627122 7.21464640 4.34691194 19.29590591 5.84783730 -------------------------------------------------------------------------------------------------------- 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 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. 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 2361 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2099894E+04 (-0.1160208E+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 = 22352.13417300 -Hartree energ DENC = -36530.73408785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.84922318 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00893342 eigenvalues EBANDS = -531.45134391 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.89425073 eV energy without entropy = 2099.88531731 energy(sigma->0) = 2099.89127292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2236558E+04 (-0.2147321E+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 = 22352.13417300 -Hartree energ DENC = -36530.73408785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.84922318 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01154288 eigenvalues EBANDS = -2768.01173785 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.66353375 eV energy without entropy = -136.67507663 energy(sigma->0) = -136.66738137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3275874E+03 (-0.3234805E+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 = 22352.13417300 -Hartree energ DENC = -36530.73408785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.84922318 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03121937 eigenvalues EBANDS = -3095.55640977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.25096792 eV energy without entropy = -464.21974856 energy(sigma->0) = -464.24056147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1277474E+02 (-0.1272828E+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 = 22352.13417300 -Hartree energ DENC = -36530.73408785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.84922318 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02986652 eigenvalues EBANDS = -3108.33250740 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.02571270 eV energy without entropy = -476.99584618 energy(sigma->0) = -477.01575720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4602045E+00 (-0.4599752E+00) number of electron 325.9999753 magnetization augmentation part 12.3297515 magnetization Broyden mixing: rms(total) = 0.43354E+01 rms(broyden)= 0.43324E+01 rms(prec ) = 0.45338E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -36530.73408785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.84922318 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02981039 eigenvalues EBANDS = -3108.79276798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.48591716 eV energy without entropy = -477.45610677 energy(sigma->0) = -477.47598036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2841264E+02 (-0.1469439E+02) number of electron 325.9999736 magnetization augmentation part 7.8934161 magnetization Broyden mixing: rms(total) = 0.41017E+01 rms(broyden)= 0.40993E+01 rms(prec ) = 0.45049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5423 0.5423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -36920.89773978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.91889039 PAW double counting = 20009.89960438 -19341.42369796 entropy T*S EENTRO = 0.05965357 eigenvalues EBANDS = -2710.64603400 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.07327619 eV energy without entropy = -449.13292976 energy(sigma->0) = -449.09316072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.5138223E+01 (-0.1888377E+02) number of electron 325.9999810 magnetization augmentation part 9.6471573 magnetization Broyden mixing: rms(total) = 0.21870E+01 rms(broyden)= 0.21836E+01 rms(prec ) = 0.23220E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7652 1.1674 0.3629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -36957.89540898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44228552 PAW double counting = 23635.49893620 -22965.11320752 entropy T*S EENTRO = -0.01933370 eigenvalues EBANDS = -2679.14081769 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.21149895 eV energy without entropy = -454.19216525 energy(sigma->0) = -454.20505438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.6387152E+01 (-0.9947788E+00) number of electron 325.9999806 magnetization augmentation part 9.6757190 magnetization Broyden mixing: rms(total) = 0.13600E+01 rms(broyden)= 0.13599E+01 rms(prec ) = 0.14939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1180 0.4066 0.9600 1.9874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37009.49895945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38266908 PAW double counting = 29268.59557441 -28599.20765596 entropy T*S EENTRO = -0.01109319 eigenvalues EBANDS = -2625.10092905 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.82434696 eV energy without entropy = -447.81325377 energy(sigma->0) = -447.82064923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.2655578E+01 (-0.1805028E+01) number of electron 325.9999777 magnetization augmentation part 8.8333588 magnetization Broyden mixing: rms(total) = 0.11907E+01 rms(broyden)= 0.11821E+01 rms(prec ) = 0.12481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8935 1.9741 0.9742 0.3924 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37034.77397901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61940090 PAW double counting = 35042.11777553 -34373.94274150 entropy T*S EENTRO = 0.00742517 eigenvalues EBANDS = -2602.21269725 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.16876896 eV energy without entropy = -445.17619413 energy(sigma->0) = -445.17124401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.7518630E+00 (-0.4234907E+00) number of electron 325.9999779 magnetization augmentation part 8.8381167 magnetization Broyden mixing: rms(total) = 0.10977E+01 rms(broyden)= 0.10971E+01 rms(prec ) = 0.11538E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8335 1.9281 0.9708 0.4037 0.4324 0.4324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37037.42891537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67948818 PAW double counting = 35198.40811656 -34529.96263788 entropy T*S EENTRO = 0.01648214 eigenvalues EBANDS = -2599.14548674 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41690591 eV energy without entropy = -444.43338805 energy(sigma->0) = -444.42239995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.5964691E+00 (-0.4068882E-01) number of electron 325.9999775 magnetization augmentation part 8.8580823 magnetization Broyden mixing: rms(total) = 0.99702E+00 rms(broyden)= 0.99644E+00 rms(prec ) = 0.10574E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8740 1.6979 0.9461 0.9461 0.9392 0.4100 0.3049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37037.13979533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55745974 PAW double counting = 34922.93655186 -34254.28217291 entropy T*S EENTRO = 0.02062773 eigenvalues EBANDS = -2598.92915510 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.82043680 eV energy without entropy = -443.84106453 energy(sigma->0) = -443.82731271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7557954E+00 (-0.1959592E+01) number of electron 325.9999805 magnetization augmentation part 9.6300696 magnetization Broyden mixing: rms(total) = 0.93575E+00 rms(broyden)= 0.92475E+00 rms(prec ) = 0.10477E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9124 2.1549 1.0161 1.0161 0.7501 0.7501 0.4004 0.2993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37041.32797826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.79931535 PAW double counting = 33904.11620115 -33234.89428339 entropy T*S EENTRO = -0.00366550 eigenvalues EBANDS = -2595.28186880 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.57623224 eV energy without entropy = -444.57256674 energy(sigma->0) = -444.57501041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.1380964E+01 (-0.7096300E-01) number of electron 325.9999781 magnetization augmentation part 9.1441344 magnetization Broyden mixing: rms(total) = 0.29392E+00 rms(broyden)= 0.28593E+00 rms(prec ) = 0.30373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8262 2.1813 0.9901 0.9901 0.7714 0.7714 0.4023 0.3001 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37041.33699898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24796024 PAW double counting = 34963.62688853 -34294.49835158 entropy T*S EENTRO = -0.03775050 eigenvalues EBANDS = -2595.21306311 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.19526819 eV energy without entropy = -443.15751769 energy(sigma->0) = -443.18268469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1285200E-01 (-0.5562964E-01) number of electron 325.9999784 magnetization augmentation part 9.0725851 magnetization Broyden mixing: rms(total) = 0.29109E+00 rms(broyden)= 0.28794E+00 rms(prec ) = 0.30376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8697 2.2379 1.4857 0.9539 0.9539 0.5583 0.5583 0.4213 0.3289 0.3289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37041.67395435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29670172 PAW double counting = 35031.45022131 -34362.32444953 entropy T*S EENTRO = -0.00405353 eigenvalues EBANDS = -2594.96863302 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.20812019 eV energy without entropy = -443.20406666 energy(sigma->0) = -443.20676902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.3773187E+00 (-0.4537933E+00) number of electron 325.9999798 magnetization augmentation part 9.4846210 magnetization Broyden mixing: rms(total) = 0.90812E+00 rms(broyden)= 0.90194E+00 rms(prec ) = 0.97775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8459 2.1876 1.7559 0.9932 0.9932 0.6350 0.6350 0.4297 0.3651 0.2945 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37041.94013457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20798347 PAW double counting = 34781.01034288 -34111.65564870 entropy T*S EENTRO = -0.04528187 eigenvalues EBANDS = -2595.17874732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58543889 eV energy without entropy = -443.54015702 energy(sigma->0) = -443.57034493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.3989905E+00 (-0.1963656E-01) number of electron 325.9999794 magnetization augmentation part 9.4456132 magnetization Broyden mixing: rms(total) = 0.66873E+00 rms(broyden)= 0.66865E+00 rms(prec ) = 0.73221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8626 2.0991 2.0991 1.0575 1.0575 0.7231 0.7231 0.4896 0.3479 0.3479 0.3210 0.2234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37039.79599382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28698315 PAW double counting = 34815.37308484 -34145.99391991 entropy T*S EENTRO = -0.05319655 eigenvalues EBANDS = -2597.01945330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.18644838 eV energy without entropy = -443.13325184 energy(sigma->0) = -443.16871620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6421381E-01 (-0.1882270E+00) number of electron 325.9999785 magnetization augmentation part 9.0932506 magnetization Broyden mixing: rms(total) = 0.30098E+00 rms(broyden)= 0.28358E+00 rms(prec ) = 0.30653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8628 2.3636 1.6752 1.6752 0.7392 0.7392 0.7829 0.7829 0.4406 0.3895 0.2689 0.2485 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37036.36313555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37697955 PAW double counting = 34916.56570520 -34247.16165435 entropy T*S EENTRO = 0.00372202 eigenvalues EBANDS = -2600.55989865 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.12223457 eV energy without entropy = -443.12595659 energy(sigma->0) = -443.12347525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.7378966E-01 (-0.6511537E-02) number of electron 325.9999786 magnetization augmentation part 9.1716069 magnetization Broyden mixing: rms(total) = 0.55878E-01 rms(broyden)= 0.54876E-01 rms(prec ) = 0.58489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8845 2.3578 1.7838 1.7838 0.8799 0.8799 0.7295 0.7295 0.6898 0.5083 0.3871 0.2743 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37038.25962884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41486463 PAW double counting = 34985.16646442 -34315.77662225 entropy T*S EENTRO = -0.03722973 eigenvalues EBANDS = -2598.71991967 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.19602423 eV energy without entropy = -443.15879450 energy(sigma->0) = -443.18361432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.2537130E-01 (-0.8805929E-02) number of electron 325.9999788 magnetization augmentation part 9.2719994 magnetization Broyden mixing: rms(total) = 0.25507E+00 rms(broyden)= 0.25285E+00 rms(prec ) = 0.27527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9442 2.4933 2.0679 2.0679 0.9947 0.9947 0.7544 0.7544 0.7371 0.7371 0.4583 0.3849 0.2677 0.2532 0.2532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37039.40575026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44223150 PAW double counting = 35013.37132935 -34343.97951797 entropy T*S EENTRO = -0.06721075 eigenvalues EBANDS = -2597.59852461 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.22139553 eV energy without entropy = -443.15418479 energy(sigma->0) = -443.19899195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.2604091E-01 (-0.1348466E-01) number of electron 325.9999786 magnetization augmentation part 9.1432630 magnetization Broyden mixing: rms(total) = 0.11580E+00 rms(broyden)= 0.11040E+00 rms(prec ) = 0.11889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 2.5364 1.9622 1.6248 1.6248 0.8194 0.8194 0.8383 0.8383 0.7293 0.7293 0.4712 0.3844 0.2665 0.2545 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37038.02370364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50743467 PAW double counting = 35065.29756768 -34395.89339591 entropy T*S EENTRO = -0.02535876 eigenvalues EBANDS = -2599.07394587 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.19535463 eV energy without entropy = -443.16999586 energy(sigma->0) = -443.18690171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1594550E-01 (-0.5809081E-03) number of electron 325.9999786 magnetization augmentation part 9.1419369 magnetization Broyden mixing: rms(total) = 0.10287E+00 rms(broyden)= 0.10274E+00 rms(prec ) = 0.11197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9457 2.5709 1.8926 1.8926 1.7340 0.9616 0.9616 0.7202 0.7202 0.6980 0.6980 0.6647 0.4573 0.3841 0.2668 0.2542 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37037.77696220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50775565 PAW double counting = 35073.05361614 -34403.65678702 entropy T*S EENTRO = -0.02792662 eigenvalues EBANDS = -2599.32704330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.21130013 eV energy without entropy = -443.18337351 energy(sigma->0) = -443.20199126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.3153946E-02 (-0.4118525E-03) number of electron 325.9999786 magnetization augmentation part 9.1670852 magnetization Broyden mixing: rms(total) = 0.38278E-01 rms(broyden)= 0.37789E-01 rms(prec ) = 0.40771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0393 2.8404 2.5912 2.5912 1.2870 1.2870 0.7544 0.7544 0.8321 0.8376 0.8376 0.7158 0.7158 0.4645 0.3842 0.2667 0.2543 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37037.93020213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52581000 PAW double counting = 35089.61612417 -34420.22824385 entropy T*S EENTRO = -0.03734286 eigenvalues EBANDS = -2599.17033872 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.20814618 eV energy without entropy = -443.17080333 energy(sigma->0) = -443.19569856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.8187057E-02 (-0.9348066E-03) number of electron 325.9999787 magnetization augmentation part 9.2054030 magnetization Broyden mixing: rms(total) = 0.73414E-01 rms(broyden)= 0.72139E-01 rms(prec ) = 0.78502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0441 3.0500 2.6354 2.6354 1.3054 1.3054 1.0449 0.7627 0.7627 0.7233 0.7233 0.7738 0.7738 0.6754 0.4632 0.3841 0.2667 0.2543 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37038.30704480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53308477 PAW double counting = 35094.29129546 -34424.90942443 entropy T*S EENTRO = -0.05221427 eigenvalues EBANDS = -2598.78807717 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.21633324 eV energy without entropy = -443.16411897 energy(sigma->0) = -443.19892848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.5535385E-03 (-0.7679879E-04) number of electron 325.9999787 magnetization augmentation part 9.2020628 magnetization Broyden mixing: rms(total) = 0.59654E-01 rms(broyden)= 0.59644E-01 rms(prec ) = 0.65050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0873 3.6335 2.6105 2.6105 1.4948 1.4948 0.8350 0.8350 0.7589 0.7589 0.7727 0.7727 0.8665 0.7959 0.7959 0.4639 0.3842 0.2667 0.2543 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37038.18837803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53101249 PAW double counting = 35093.60694396 -34424.22636590 entropy T*S EENTRO = -0.05076806 eigenvalues EBANDS = -2598.90427137 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.21577970 eV energy without entropy = -443.16501164 energy(sigma->0) = -443.19885701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.4985681E-03 (-0.6104526E-04) number of electron 325.9999787 magnetization augmentation part 9.1936308 magnetization Broyden mixing: rms(total) = 0.37055E-01 rms(broyden)= 0.36985E-01 rms(prec ) = 0.40253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1033 3.7117 2.5405 2.5405 1.5849 1.5849 1.1566 0.9242 0.9242 0.7628 0.7628 0.7806 0.7806 0.8453 0.8453 0.6988 0.4637 0.3842 0.2667 0.2543 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37038.07167060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53196403 PAW double counting = 35095.47055887 -34426.09199275 entropy T*S EENTRO = -0.04834079 eigenvalues EBANDS = -2599.02184710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.21528113 eV energy without entropy = -443.16694034 energy(sigma->0) = -443.19916754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1678195E-02 (-0.3111411E-04) number of electron 325.9999787 magnetization augmentation part 9.1888089 magnetization Broyden mixing: rms(total) = 0.21740E-01 rms(broyden)= 0.21610E-01 rms(prec ) = 0.23711E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1606 4.6999 2.5560 2.1606 2.1606 1.4566 1.4566 0.9557 0.9557 0.7599 0.7599 0.8612 0.8612 0.8012 0.8012 0.7514 0.7514 0.4637 0.3842 0.2667 0.2543 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37037.92614701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52684962 PAW double counting = 35091.58930531 -34422.20786138 entropy T*S EENTRO = -0.04640796 eigenvalues EBANDS = -2599.16874512 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.21695933 eV energy without entropy = -443.17055137 energy(sigma->0) = -443.20149001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1526415E-02 (-0.5926304E-04) number of electron 325.9999787 magnetization augmentation part 9.1790195 magnetization Broyden mixing: rms(total) = 0.67132E-02 rms(broyden)= 0.57092E-02 rms(prec ) = 0.60539E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1848 5.0637 2.6467 2.2355 2.2355 1.3681 1.3681 1.2264 0.9158 0.9158 0.7606 0.7606 0.7967 0.7967 0.8954 0.8954 0.8392 0.7230 0.4638 0.3842 0.2667 0.2543 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37037.72191110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52481042 PAW double counting = 35090.02455878 -34420.64210948 entropy T*S EENTRO = -0.04282921 eigenvalues EBANDS = -2599.37705236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.21848574 eV energy without entropy = -443.17565653 energy(sigma->0) = -443.20420934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.7370005E-03 (-0.6520711E-05) number of electron 325.9999787 magnetization augmentation part 9.1804016 magnetization Broyden mixing: rms(total) = 0.20086E-02 rms(broyden)= 0.19973E-02 rms(prec ) = 0.21009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 5.5010 2.6776 2.5264 2.5264 1.6776 1.6776 1.2869 1.0049 1.0049 0.7614 0.7614 0.8199 0.8199 0.8466 0.8466 0.8129 0.8129 0.6828 0.4637 0.3842 0.2543 0.2543 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37037.68189942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52317797 PAW double counting = 35088.43126225 -34419.04877007 entropy T*S EENTRO = -0.04335639 eigenvalues EBANDS = -2599.41568429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.21922274 eV energy without entropy = -443.17586635 energy(sigma->0) = -443.20477061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.1614386E-03 (-0.1881586E-05) number of electron 325.9999787 magnetization augmentation part 9.1795902 magnetization Broyden mixing: rms(total) = 0.33341E-02 rms(broyden)= 0.33201E-02 rms(prec ) = 0.35653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 6.6619 3.0326 2.3465 2.1274 2.1274 1.4972 1.4972 1.0097 1.0097 0.7611 0.7611 0.8911 0.8911 0.8100 0.8100 0.8523 0.8523 0.7156 0.7156 0.4638 0.3842 0.2667 0.2543 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37037.59341595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52141046 PAW double counting = 35086.09254456 -34416.70931279 entropy T*S EENTRO = -0.04299520 eigenvalues EBANDS = -2599.50366248 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.21938418 eV energy without entropy = -443.17638898 energy(sigma->0) = -443.20505245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.5769322E-04 (-0.1283923E-05) number of electron 325.9999786 magnetization augmentation part 9.1787262 magnetization Broyden mixing: rms(total) = 0.45497E-02 rms(broyden)= 0.45451E-02 rms(prec ) = 0.49859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3012 6.8522 3.0444 2.3029 2.3029 2.2505 1.4747 1.4747 1.1891 1.1891 0.7611 0.7611 0.8146 0.8146 0.8344 0.8344 0.8871 0.8871 0.7716 0.7716 0.6894 0.4638 0.3842 0.2667 0.2543 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37037.57702742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52236364 PAW double counting = 35087.30471984 -34417.92216328 entropy T*S EENTRO = -0.04280526 eigenvalues EBANDS = -2599.52057661 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.21944187 eV energy without entropy = -443.17663661 energy(sigma->0) = -443.20517345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.3702287E-05 (-0.1687190E-05) number of electron 325.9999786 magnetization augmentation part 9.1787262 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22352.13417300 -Hartree energ DENC = -37037.58766856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52177063 PAW double counting = 35086.90146177 -34417.51861405 entropy T*S EENTRO = -0.04333869 eigenvalues EBANDS = -2599.50910388 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.21944558 eV energy without entropy = -443.17610688 energy(sigma->0) = -443.20499935 -------------------------------------------------------------------------------------------------------- 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 -89.8301 2 -89.8653 3 -89.8299 4 -89.8345 5 -89.9600 6 -89.9647 7 -89.6923 8 -90.1709 9 -89.7054 10 -90.1628 11 -90.2718 12 -89.8035 13 -89.8412 14 -89.8128 15 -89.8928 16 -89.9709 17 -90.0009 18 -89.8213 19 -90.1587 20 -89.8231 21 -90.1692 22 -89.8295 23 -89.8701 24 -89.8302 25 -89.8276 26 -90.0651 27 -89.9780 28 -89.6881 29 -90.1724 30 -89.7036 31 -90.1655 32 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----------------------------------------------------------------------------------- 6.50015 7.77564 0.68407 0.000318 -0.007620 -0.015932 6.50330 9.75358 4.81763 -0.002906 0.002254 0.017961 0.75162 7.77404 2.09177 0.003613 -0.005668 0.013769 0.75467 9.70216 3.44596 -0.001658 0.005578 -0.013482 6.55521 13.70992 4.72629 0.034589 -0.195279 -0.155558 0.79126 13.60667 3.33187 0.000796 -0.021932 0.009977 6.50243 11.60507 0.71082 0.003409 0.019064 -0.031406 6.47209 5.80374 4.79081 0.003815 -0.008665 0.018451 0.75919 11.60590 2.08915 0.000062 0.001698 0.023427 0.72451 5.78686 3.40393 0.002616 -0.011062 -0.022715 2.67933 16.62787 5.63918 -1.036066 0.518481 2.201701 6.50056 7.78994 6.11658 0.003808 0.000725 -0.011495 6.50746 9.71214 10.17549 -0.010530 0.007999 0.014436 0.75272 7.80010 7.51661 0.006461 0.000598 0.017857 0.76152 9.77874 8.80356 -0.001028 -0.008116 -0.014673 6.51874 13.59681 10.29241 -0.010366 -0.043271 0.009458 0.76356 13.70706 8.90377 -0.187123 -1.122696 0.721730 6.51513 11.75227 6.09260 -0.008022 -0.012694 -0.036307 6.47203 5.78490 10.21675 0.004034 -0.010354 0.019748 0.76208 11.76794 7.50214 -0.009479 -0.001663 0.039191 0.72499 5.80724 8.83256 0.005125 -0.008397 -0.024976 2.66731 7.77499 0.68469 0.000684 -0.004232 -0.012620 2.67399 9.74372 4.81282 0.001937 0.002699 0.009761 4.58417 7.77512 2.08984 0.000305 0.000056 0.018717 4.59066 9.70427 3.44346 -0.004723 0.000800 -0.013964 2.71081 13.65448 4.70354 -0.014327 -0.242164 -0.219959 4.64004 13.64188 3.34915 0.026925 -0.181721 -0.015002 2.68317 11.60163 0.72063 -0.004836 0.020799 -0.031428 2.64080 5.79928 4.79026 0.003590 -0.010013 0.015061 4.59933 11.62385 2.10922 -0.002314 -0.011044 0.031010 4.55663 5.78733 3.40219 0.000623 -0.006660 -0.016975 2.66757 7.78401 6.11639 0.002989 0.001539 -0.011516 2.67626 9.71244 10.17851 0.004158 0.007991 0.016139 4.58390 7.79402 7.51395 0.007482 -0.000106 0.019957 4.59191 9.76661 8.80428 -0.003895 -0.000517 -0.016771 2.67665 13.59209 10.30718 -0.031073 -0.017513 -0.010914 4.58333 13.66760 8.91546 -0.000018 0.072220 -0.017556 2.68018 11.73055 6.09927 0.002252 -0.012419 -0.019665 2.64010 5.78460 10.21770 0.003202 -0.011255 0.017659 4.59860 11.74983 7.49959 -0.003058 0.008155 0.043582 4.55581 5.80415 8.83256 0.005457 -0.010129 -0.025857 4.60395 16.70244 8.02587 -0.195163 0.323941 -0.245672 2.68038 14.98800 5.65582 0.499458 0.287889 -0.119191 0.85850 14.93083 2.29385 0.002491 -0.011190 0.009693 2.55677 4.50156 5.86577 0.004070 0.015158 -0.005176 0.63991 4.47840 2.34133 -0.000079 0.012020 0.002639 2.76845 14.91353 0.50016 0.012706 -0.012739 0.017731 0.85547 15.10946 8.17113 1.579337 -0.261763 -0.190119 2.55603 4.47811 0.44530 0.002476 0.014992 -0.004197 0.64188 4.51925 7.74545 0.001500 0.010967 0.003349 6.51893 15.05657 5.66551 -0.148968 0.112676 0.170455 4.71354 14.92364 2.26793 -0.028974 0.088908 0.073790 6.38797 4.50840 5.86906 0.002635 0.015835 -0.006153 4.47352 4.47881 2.33956 0.000063 0.016054 0.005687 6.60562 14.92680 0.47826 -0.005344 -0.011266 0.016690 4.54098 15.06282 8.05101 0.039343 -0.172289 0.024073 6.38911 4.47867 0.44475 0.000925 0.016623 -0.003781 4.47232 4.51506 7.74705 0.001784 0.009449 0.003700 0.09290 15.02973 1.64258 -0.003566 0.006792 -0.002896 7.14851 4.42548 6.52151 0.000789 -0.007457 -0.002711 1.39833 4.38928 1.68914 0.001727 -0.005898 0.001647 2.00544 15.02944 1.15364 0.001958 0.003859 -0.011093 0.29842 15.81237 7.90468 -1.394223 1.459657 -0.452289 7.14671 4.39203 1.09857 0.001679 -0.007861 -0.004273 1.40334 4.43099 7.09486 -0.000012 -0.008060 0.002761 7.22802 15.72856 5.67535 0.154639 0.171814 -0.084621 3.93307 15.03325 1.63568 -0.021389 0.009632 -0.026562 3.31622 4.41820 6.51902 0.003489 -0.007274 -0.002315 5.23136 4.39075 1.68631 0.001400 -0.006089 0.003668 5.84206 15.02802 1.13811 0.023234 0.018232 -0.034232 3.31491 4.39010 1.09726 -0.000269 -0.006617 -0.001899 5.23336 4.43002 7.09541 0.001135 -0.008836 0.003428 3.48109 18.57668 6.95798 0.091539 -2.086934 -0.282080 3.57615 17.36094 6.86623 -0.290557 0.555424 0.589654 6.15465 17.07740 7.81770 0.133603 -0.082763 0.030937 2.76930 17.24618 4.21550 0.621574 0.156629 -1.431974 4.26355 17.24174 9.48934 0.010164 -0.033842 0.102004 1.10911 16.92981 5.96100 -0.438601 -0.113073 -0.002876 3.26961 20.07627 7.21465 0.238435 -0.510124 -0.290413 4.34691 19.29591 5.84784 0.298165 1.342054 -0.398208 ----------------------------------------------------------------------------------- total drift: -0.026834 -0.012739 0.007354 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.2194455771 eV energy without entropy= -443.1761068824 energy(sigma->0) = -443.20499935 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.926 0.061 1.710 3 0.724 0.925 0.057 1.707 4 0.723 0.932 0.062 1.718 5 0.704 0.928 0.170 1.803 6 0.710 0.927 0.151 1.788 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.724 10 0.706 0.916 0.149 1.771 11 0.632 0.966 0.495 2.093 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.723 0.922 0.060 1.706 16 0.713 0.922 0.151 1.786 17 0.704 0.939 0.201 1.843 18 0.726 0.919 0.056 1.700 19 0.706 0.917 0.149 1.772 20 0.726 0.918 0.055 1.699 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.724 0.925 0.057 1.706 25 0.723 0.932 0.062 1.718 26 0.705 0.926 0.172 1.803 27 0.710 0.925 0.152 1.787 28 0.726 0.940 0.059 1.725 29 0.706 0.915 0.148 1.770 30 0.726 0.936 0.059 1.721 31 0.706 0.916 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.712 0.922 0.152 1.786 37 0.705 0.913 0.170 1.788 38 0.725 0.922 0.056 1.703 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.055 1.700 41 0.706 0.915 0.148 1.770 42 0.629 0.954 0.485 2.068 43 1.239 2.970 0.006 4.215 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.233 3.014 0.009 4.257 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.243 2.951 0.010 4.204 52 1.246 2.939 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.248 2.933 0.009 4.190 56 1.236 2.973 0.005 4.214 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 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 0.136 0.006 0.000 0.143 63 0.157 0.007 0.001 0.164 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.103 0.003 0.000 0.107 74 0.970 2.192 0.007 3.168 75 1.472 3.755 0.005 5.232 76 1.475 3.764 0.007 5.245 77 1.474 3.751 0.006 5.231 78 1.470 3.760 0.005 5.235 79 1.497 3.572 0.002 5.071 80 1.501 3.575 0.002 5.077 -------------------------------------------------- tot 61.80 110.47 5.07 177.34 total amount of memory used by VASP MPI-rank0 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. 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): 841.698 User time (sec): 839.710 System time (sec): 1.988 Elapsed time (sec): 841.800 Maximum memory used (kb): 1591540. Average memory used (kb): N/A Minor page faults: 172789 Major page faults: 0 Voluntary context switches: 9208