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 08:55:51 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 1.65 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 2.37 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 2.37 29 2.37 3 2.38 11 0.348 0.657 0.522- 76 1.59 78 1.62 43 1.64 74 1.68 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 0.099 0.541 0.822- 48 1.57 16 2.36 36 2.37 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 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 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 2.37 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 26 2.38 20 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 0.660 0.740- 77 1.60 75 1.61 56 1.65 74 1.68 43 0.350 0.592 0.522- 11 1.64 26 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 0.115 0.596 0.755- 63 1.02 17 1.57 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 1.65 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- 37 1.64 42 1.65 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 0.036 0.626 0.728- 48 1.02 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 1.20 74 0.466 0.686 0.634- 73 1.20 11 1.68 42 1.68 75 0.803 0.674 0.721- 42 1.61 76 0.362 0.681 0.388- 11 1.59 77 0.556 0.681 0.876- 42 1.60 78 0.144 0.668 0.550- 11 1.62 79 0.427 0.793 0.666- 80 0.567 0.762 0.539- 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) 0.848247470 0.307022330 0.063106240 0.848657330 0.385120610 0.444555570 0.098094540 0.306958760 0.193022890 0.098486270 0.383092560 0.317960530 0.855488840 0.541280190 0.436017590 0.103254650 0.537250750 0.307438520 0.848533150 0.458235220 0.065573230 0.844590270 0.229161510 0.442083810 0.099071560 0.458259470 0.192787630 0.094553650 0.228493540 0.314075260 0.348439490 0.656667020 0.522299960 0.848307660 0.307588450 0.564397930 0.849184180 0.383491790 0.938947150 0.098242090 0.307995150 0.693607590 0.099381170 0.386121670 0.812338550 0.850670870 0.536859180 0.949727580 0.099470860 0.541007370 0.821967060 0.850193270 0.464034810 0.562151900 0.844581180 0.228416760 0.942757250 0.099450260 0.464667150 0.692266690 0.094621320 0.229301410 0.814999270 0.348079990 0.306998550 0.063167170 0.348952250 0.384729390 0.444103660 0.598220450 0.307005810 0.192848740 0.599062400 0.383177640 0.317732970 0.353708870 0.539061940 0.433851520 0.605536630 0.538610790 0.309059420 0.350154290 0.458098260 0.066485280 0.344620550 0.228983510 0.442030290 0.600200530 0.458978370 0.194681420 0.594625960 0.228516060 0.313921380 0.348113640 0.307353320 0.564378850 0.349257330 0.383504270 0.939227990 0.598193290 0.307751090 0.693360080 0.599225610 0.385639230 0.812391980 0.349286070 0.536683790 0.951077780 0.598121580 0.539701240 0.822630950 0.349764560 0.463174110 0.562777200 0.344532750 0.228405060 0.942843780 0.600099800 0.463948160 0.692042820 0.594525780 0.229176970 0.814996080 0.600597560 0.659621580 0.740389860 0.350145470 0.591883870 0.521845890 0.112041530 0.589538650 0.211655010 0.333656940 0.177750210 0.541249550 0.083510530 0.176836670 0.216046610 0.361295570 0.588857770 0.046171450 0.115390430 0.595597870 0.754860820 0.333559610 0.176828420 0.041084950 0.083770700 0.178454620 0.714704510 0.850621800 0.594516420 0.522994250 0.615082660 0.589297910 0.209317150 0.833609010 0.178022180 0.541553430 0.583780650 0.176857530 0.215886220 0.861994310 0.589382950 0.044145990 0.592626680 0.594694310 0.742926700 0.833756300 0.176850560 0.041034210 0.583624690 0.178285160 0.714854020 0.012121590 0.593453520 0.151547820 0.932853490 0.174740110 0.601761500 0.182482610 0.173311740 0.155864860 0.261711710 0.593439710 0.106444550 0.035724610 0.625627790 0.728239210 0.932621800 0.173420300 0.101365040 0.183136970 0.174960690 0.654671450 0.943475460 0.621105770 0.523702300 0.513234600 0.593599320 0.150905300 0.432761590 0.174450860 0.601530950 0.682677680 0.173372130 0.155606170 0.762396450 0.593388750 0.104992700 0.432587780 0.173345670 0.101247290 0.682936920 0.174920160 0.654723460 0.454292240 0.732928540 0.641855850 0.466297790 0.685684530 0.633982790 0.803192200 0.674305040 0.721400370 0.361649810 0.681067160 0.387690230 0.556290040 0.680773760 0.875715230 0.144325800 0.668402000 0.550210480 0.426957520 0.792537210 0.665507680 0.567447160 0.761799530 0.538873930 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) 0.84824747 0.30702233 0.06310624 0.84865733 0.38512061 0.44455557 0.09809454 0.30695876 0.19302289 0.09848627 0.38309256 0.31796053 0.85548884 0.54128019 0.43601759 0.10325465 0.53725075 0.30743852 0.84853315 0.45823522 0.06557323 0.84459027 0.22916151 0.44208381 0.09907156 0.45825947 0.19278763 0.09455365 0.22849354 0.31407526 0.34843949 0.65666702 0.52229996 0.84830766 0.30758845 0.56439793 0.84918418 0.38349179 0.93894715 0.09824209 0.30799515 0.69360759 0.09938117 0.38612167 0.81233855 0.85067087 0.53685918 0.94972758 0.09947086 0.54100737 0.82196706 0.85019327 0.46403481 0.56215190 0.84458118 0.22841676 0.94275725 0.09945026 0.46466715 0.69226669 0.09462132 0.22930141 0.81499927 0.34807999 0.30699855 0.06316717 0.34895225 0.38472939 0.44410366 0.59822045 0.30700581 0.19284874 0.59906240 0.38317764 0.31773297 0.35370887 0.53906194 0.43385152 0.60553663 0.53861079 0.30905942 0.35015429 0.45809826 0.06648528 0.34462055 0.22898351 0.44203029 0.60020053 0.45897837 0.19468142 0.59462596 0.22851606 0.31392138 0.34811364 0.30735332 0.56437885 0.34925733 0.38350427 0.93922799 0.59819329 0.30775109 0.69336008 0.59922561 0.38563923 0.81239198 0.34928607 0.53668379 0.95107778 0.59812158 0.53970124 0.82263095 0.34976456 0.46317411 0.56277720 0.34453275 0.22840506 0.94284378 0.60009980 0.46394816 0.69204282 0.59452578 0.22917697 0.81499608 0.60059756 0.65962158 0.74038986 0.35014547 0.59188387 0.52184589 0.11204153 0.58953865 0.21165501 0.33365694 0.17775021 0.54124955 0.08351053 0.17683667 0.21604661 0.36129557 0.58885777 0.04617145 0.11539043 0.59559787 0.75486082 0.33355961 0.17682842 0.04108495 0.08377070 0.17845462 0.71470451 0.85062180 0.59451642 0.52299425 0.61508266 0.58929791 0.20931715 0.83360901 0.17802218 0.54155343 0.58378065 0.17685753 0.21588622 0.86199431 0.58938295 0.04414599 0.59262668 0.59469431 0.74292670 0.83375630 0.17685056 0.04103421 0.58362469 0.17828516 0.71485402 0.01212159 0.59345352 0.15154782 0.93285349 0.17474011 0.60176150 0.18248261 0.17331174 0.15586486 0.26171171 0.59343971 0.10644455 0.03572461 0.62562779 0.72823921 0.93262180 0.17342030 0.10136504 0.18313697 0.17496069 0.65467145 0.94347546 0.62110577 0.52370230 0.51323460 0.59359932 0.15090530 0.43276159 0.17445086 0.60153095 0.68267768 0.17337213 0.15560617 0.76239645 0.59338875 0.10499270 0.43258778 0.17334567 0.10124729 0.68293692 0.17492016 0.65472346 0.45429224 0.73292854 0.64185585 0.46629779 0.68568453 0.63398279 0.80319220 0.67430504 0.72140037 0.36164981 0.68106716 0.38769023 0.55629004 0.68077376 0.87571523 0.14432580 0.66840200 0.55021048 0.42695752 0.79253721 0.66550768 0.56744716 0.76179953 0.53887393 position of ions in cartesian coordinates (Angst): 6.50020519 7.77570893 0.68389873 6.50334599 9.75364159 4.81776430 0.75170827 7.77409895 2.09183924 0.75471014 9.70227879 3.44582093 6.55569653 13.70857035 4.72523599 0.79125071 13.60651994 3.33179118 6.50239438 11.60535683 0.71063414 6.47217970 5.80379023 4.79097719 0.75919527 11.60597099 2.08928967 0.72457408 5.78687309 3.40371525 2.67012666 16.63088028 5.66030046 6.50066643 7.79004660 6.11652711 6.50738329 9.71238977 10.17561439 0.75283896 7.80034677 7.51680579 0.76156784 9.77899464 8.80352407 6.51877594 13.59660296 10.29244471 0.76225515 13.70166085 8.90787074 6.51511605 11.75223841 6.09218630 6.47211004 5.78492855 10.21690544 0.76209729 11.76825317 7.50227411 0.72509264 5.80733337 8.83235899 2.66737177 7.77510668 0.68455904 2.67405599 9.74373348 4.81286683 4.58422313 7.77529055 2.08995194 4.59067508 9.70443355 3.44335481 2.71050644 13.65239050 4.70176172 4.64028775 13.64096459 3.34935729 2.68326734 11.60188815 0.72051827 2.64086174 5.79928217 4.79039718 4.59939668 11.62417799 2.10981317 4.55667819 5.78744344 3.40204761 2.66762963 7.78409165 6.11632034 2.67639385 9.71270584 10.17865793 4.58401500 7.79416566 7.51412346 4.59192577 9.76677627 8.80410311 2.67661408 13.59216100 10.30707718 4.58346548 13.66858154 8.91506549 2.68028080 11.73044014 6.09896284 2.64018892 5.78463223 10.21784318 4.59862478 11.75004389 7.49984797 4.55591050 5.80418178 8.83232442 4.60243916 16.70570806 8.02379741 2.68319975 14.99016927 5.65537959 0.85858545 14.93077376 2.29376037 2.55684650 4.50173737 5.86566210 0.63994954 4.47860087 2.34135328 2.76864408 14.91352965 0.50037201 0.88424840 15.08423078 8.18062297 2.55610065 4.47839193 0.44524829 0.64194325 4.51957740 7.74543860 6.51839992 15.05684176 5.66782467 4.71343993 14.92467673 2.26842438 6.38802920 4.50862534 5.86895532 4.47356950 4.47912918 2.33961510 6.60554860 14.92683047 0.47842157 4.54135751 15.06134703 8.05128981 6.38915790 4.47895265 0.44469840 4.47237436 4.51528562 7.74705888 0.09288896 15.02992254 1.64236313 7.14854958 4.42550297 6.52144583 1.39838249 4.38932779 1.68914801 2.00552300 15.02957278 1.15356726 0.27376126 15.84477454 7.89211766 7.14677412 4.39207720 1.09851929 1.40339691 4.43108943 7.09484472 7.22994680 15.73024895 5.67549799 3.93296806 15.03361510 1.63539997 3.31629534 4.41817737 6.51894730 5.23142733 4.39085724 1.68634452 5.84232024 15.02828216 1.13783319 3.31496342 4.39018711 1.09724321 5.23341391 4.43006296 7.09540836 3.48128686 18.56229479 6.95595873 3.57328659 17.36578354 6.87063633 6.15494215 17.07758430 7.81800337 2.77135866 17.24884311 4.20149982 4.26290621 17.24141240 9.49035363 1.10598304 16.92808273 5.96277403 3.27181817 20.07195589 7.21227976 4.34840433 19.29348726 5.83991689 -------------------------------------------------------------------------------------------------------- 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 810235. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9220. 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 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2098024E+04 (-0.1159964E+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 = 22348.61565789 -Hartree energ DENC = -36531.43635140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70746285 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01031261 eigenvalues EBANDS = -528.96092090 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.02351394 eV energy without entropy = 2098.01320132 energy(sigma->0) = 2098.02007640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2234739E+04 (-0.2145458E+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 = 22348.61565789 -Hartree energ DENC = -36531.43635140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70746285 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00972419 eigenvalues EBANDS = -2763.69961525 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.71576885 eV energy without entropy = -136.72549303 energy(sigma->0) = -136.71901024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3272510E+03 (-0.3231614E+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 = 22348.61565789 -Hartree energ DENC = -36531.43635140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70746285 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03105320 eigenvalues EBANDS = -3090.90987568 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.96680667 eV energy without entropy = -463.93575346 energy(sigma->0) = -463.95645560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1298302E+02 (-0.1293269E+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 = 22348.61565789 -Hartree energ DENC = -36531.43635140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70746285 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02971312 eigenvalues EBANDS = -3103.89423599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.94982689 eV energy without entropy = -476.92011377 energy(sigma->0) = -476.93992252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2084 total energy-change (2. order) :-0.4650257E+00 (-0.4647832E+00) number of electron 325.9999772 magnetization augmentation part 12.3041798 magnetization Broyden mixing: rms(total) = 0.43257E+01 rms(broyden)= 0.43227E+01 rms(prec ) = 0.45236E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -36531.43635140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70746285 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02966075 eigenvalues EBANDS = -3104.35931411 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.41485264 eV energy without entropy = -477.38519189 energy(sigma->0) = -477.40496572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2824439E+02 (-0.1466734E+02) number of electron 325.9999739 magnetization augmentation part 7.8641364 magnetization Broyden mixing: rms(total) = 0.41087E+01 rms(broyden)= 0.41063E+01 rms(prec ) = 0.45134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5395 0.5395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -36920.67201462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70519553 PAW double counting = 19994.25264662 -19325.74138293 entropy T*S EENTRO = 0.06068133 eigenvalues EBANDS = -2707.27312182 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.17046378 eV energy without entropy = -449.23114511 energy(sigma->0) = -449.19069089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.5063202E+01 (-0.1890172E+02) number of electron 325.9999822 magnetization augmentation part 9.6205112 magnetization Broyden mixing: rms(total) = 0.21860E+01 rms(broyden)= 0.21826E+01 rms(prec ) = 0.23202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7634 1.1650 0.3618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -36957.19884614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20154050 PAW double counting = 23594.15178913 -22923.71766023 entropy T*S EENTRO = -0.01959953 eigenvalues EBANDS = -2676.14842148 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.23366565 eV energy without entropy = -454.21406612 energy(sigma->0) = -454.22713247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.6350022E+01 (-0.9962243E+00) number of electron 325.9999819 magnetization augmentation part 9.6603065 magnetization Broyden mixing: rms(total) = 0.13556E+01 rms(broyden)= 0.13555E+01 rms(prec ) = 0.14894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1133 0.4053 0.9544 1.9801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37007.81716898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.09222238 PAW double counting = 29209.11688411 -28539.65715592 entropy T*S EENTRO = -0.01153097 eigenvalues EBANDS = -2623.10442606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.88364334 eV energy without entropy = -447.87211237 energy(sigma->0) = -447.87979968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2624596E+01 (-0.1779471E+01) number of electron 325.9999788 magnetization augmentation part 8.8202733 magnetization Broyden mixing: rms(total) = 0.12070E+01 rms(broyden)= 0.11985E+01 rms(prec ) = 0.12644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 1.9661 0.9690 0.3909 0.2316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37034.05542089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.34954401 PAW double counting = 34955.01741836 -34286.79871015 entropy T*S EENTRO = 0.00614061 eigenvalues EBANDS = -2599.27555120 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25904718 eV energy without entropy = -445.26518779 energy(sigma->0) = -445.26109405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.7883354E+00 (-0.3721363E+00) number of electron 325.9999787 magnetization augmentation part 8.8093223 magnetization Broyden mixing: rms(total) = 0.10985E+01 rms(broyden)= 0.10978E+01 rms(prec ) = 0.11559E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8335 1.9213 0.9668 0.4027 0.4383 0.4383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37036.24004137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39419070 PAW double counting = 35093.53421210 -34425.06810594 entropy T*S EENTRO = 0.00764333 eigenvalues EBANDS = -2596.59614273 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47071182 eV energy without entropy = -444.47835515 energy(sigma->0) = -444.47325960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5986731E+00 (-0.4470958E-01) number of electron 325.9999787 magnetization augmentation part 8.8407027 magnetization Broyden mixing: rms(total) = 0.10036E+01 rms(broyden)= 0.10030E+01 rms(prec ) = 0.10646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8796 1.6727 0.9830 0.9830 0.9266 0.4110 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37036.10825148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.26327514 PAW double counting = 34822.70104217 -34153.98420029 entropy T*S EENTRO = 0.02083656 eigenvalues EBANDS = -2596.26227290 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87203871 eV energy without entropy = -443.89287527 energy(sigma->0) = -443.87898423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.1024747E+01 (-0.2413921E+01) number of electron 325.9999817 magnetization augmentation part 9.6180128 magnetization Broyden mixing: rms(total) = 0.95243E+00 rms(broyden)= 0.94146E+00 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9126 2.1417 1.0334 1.0334 0.7432 0.7432 0.4003 0.2933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37041.15877725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.49884368 PAW double counting = 33796.41222735 -33127.02501673 entropy T*S EENTRO = -0.00670113 eigenvalues EBANDS = -2592.11489351 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.89678549 eV energy without entropy = -444.89008436 energy(sigma->0) = -444.89455178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.1636871E+01 (-0.6809085E-01) number of electron 325.9999800 magnetization augmentation part 9.3089854 magnetization Broyden mixing: rms(total) = 0.38101E+00 rms(broyden)= 0.37869E+00 rms(prec ) = 0.41567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8292 2.1676 1.0119 1.0119 0.7386 0.7386 0.3993 0.2827 0.2827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37041.49322605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91176599 PAW double counting = 34811.43237280 -34142.16067433 entropy T*S EENTRO = -0.05200191 eigenvalues EBANDS = -2591.39568318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.25991458 eV energy without entropy = -443.20791267 energy(sigma->0) = -443.24258061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7710251E-02 (-0.7185668E-01) number of electron 325.9999797 magnetization augmentation part 9.1259170 magnetization Broyden mixing: rms(total) = 0.18747E+00 rms(broyden)= 0.18001E+00 rms(prec ) = 0.18651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 2.2564 1.4802 1.0365 0.8417 0.5435 0.5435 0.4752 0.3977 0.3013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37041.19911376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01043885 PAW double counting = 34908.85676270 -34239.60713913 entropy T*S EENTRO = -0.01931730 eigenvalues EBANDS = -2591.79136778 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.25220433 eV energy without entropy = -443.23288703 energy(sigma->0) = -443.24576523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.3696155E+00 (-0.3207819E+00) number of electron 325.9999812 magnetization augmentation part 9.5172680 magnetization Broyden mixing: rms(total) = 0.91302E+00 rms(broyden)= 0.90850E+00 rms(prec ) = 0.99635E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8681 2.2128 1.8023 0.9966 0.9966 0.6497 0.6497 0.4573 0.3897 0.2631 0.2631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37041.49231213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97339567 PAW double counting = 34734.63744645 -34065.18385785 entropy T*S EENTRO = -0.02405115 eigenvalues EBANDS = -2592.02997296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.62181987 eV energy without entropy = -443.59776872 energy(sigma->0) = -443.61380282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4608930E+00 (-0.3616833E-01) number of electron 325.9999801 magnetization augmentation part 9.2763055 magnetization Broyden mixing: rms(total) = 0.27960E+00 rms(broyden)= 0.27538E+00 rms(prec ) = 0.30368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9130 2.1333 1.9814 1.5232 0.8504 0.8504 0.6878 0.6878 0.3915 0.3760 0.2805 0.2805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37037.88378990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09494364 PAW double counting = 34805.59467109 -34136.13406358 entropy T*S EENTRO = -0.06017691 eigenvalues EBANDS = -2595.27004333 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.16092690 eV energy without entropy = -443.10074999 energy(sigma->0) = -443.14086793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.6974496E-01 (-0.1265969E-01) number of electron 325.9999798 magnetization augmentation part 9.1638166 magnetization Broyden mixing: rms(total) = 0.68746E-01 rms(broyden)= 0.55728E-01 rms(prec ) = 0.58802E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9107 2.3686 1.7374 1.7374 0.8684 0.8684 0.6872 0.6872 0.6451 0.4060 0.3580 0.2824 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37036.05185991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11761631 PAW double counting = 34881.02109865 -34211.53630290 entropy T*S EENTRO = -0.03639336 eigenvalues EBANDS = -2597.24236276 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.23067187 eV energy without entropy = -443.19427851 energy(sigma->0) = -443.21854075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5259449E-01 (-0.3988403E-02) number of electron 325.9999800 magnetization augmentation part 9.2408822 magnetization Broyden mixing: rms(total) = 0.19142E+00 rms(broyden)= 0.19072E+00 rms(prec ) = 0.21014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9617 2.4151 2.0629 2.0629 0.9571 0.9571 0.6734 0.6734 0.8109 0.5915 0.4000 0.3333 0.2824 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37037.70738561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16089335 PAW double counting = 34938.26266599 -34268.80692304 entropy T*S EENTRO = -0.05988554 eigenvalues EBANDS = -2595.63016360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28326635 eV energy without entropy = -443.22338081 energy(sigma->0) = -443.26330451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.1819524E-01 (-0.2991355E-02) number of electron 325.9999797 magnetization augmentation part 9.1575687 magnetization Broyden mixing: rms(total) = 0.29387E-01 rms(broyden)= 0.22965E-01 rms(prec ) = 0.25290E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9698 2.5597 2.0897 2.0897 1.0504 0.9940 0.8523 0.8523 0.6730 0.6730 0.4503 0.4005 0.3281 0.2823 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37037.07521936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22745047 PAW double counting = 34996.98930242 -34327.53865515 entropy T*S EENTRO = -0.04024872 eigenvalues EBANDS = -2596.32523288 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.26507112 eV energy without entropy = -443.22482240 energy(sigma->0) = -443.25165488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1344355E-01 (-0.2123440E-03) number of electron 325.9999797 magnetization augmentation part 9.1593235 magnetization Broyden mixing: rms(total) = 0.11793E-01 rms(broyden)= 0.11493E-01 rms(prec ) = 0.13614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 2.3674 2.3674 1.9017 1.4754 0.9854 0.9854 0.8524 0.8524 0.6718 0.6718 0.5081 0.4001 0.3310 0.2824 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37036.66158089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24392083 PAW double counting = 35017.49730915 -34348.04589808 entropy T*S EENTRO = -0.04178511 eigenvalues EBANDS = -2596.76801266 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.27851467 eV energy without entropy = -443.23672955 energy(sigma->0) = -443.26458630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.3698581E-02 (-0.4335277E-03) number of electron 325.9999797 magnetization augmentation part 9.1383303 magnetization Broyden mixing: rms(total) = 0.66001E-01 rms(broyden)= 0.65511E-01 rms(prec ) = 0.70920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 2.7388 2.3588 2.3588 1.2166 0.9815 0.9815 0.9333 0.9333 0.6729 0.6729 0.7031 0.4719 0.4002 0.3293 0.2823 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37035.98237068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23944014 PAW double counting = 35019.10136558 -34349.65603541 entropy T*S EENTRO = -0.03147010 eigenvalues EBANDS = -2597.45067488 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28221325 eV energy without entropy = -443.25074314 energy(sigma->0) = -443.27172321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.7955862E-04 (-0.1881536E-03) number of electron 325.9999796 magnetization augmentation part 9.1325692 magnetization Broyden mixing: rms(total) = 0.68401E-01 rms(broyden)= 0.68376E-01 rms(prec ) = 0.75028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0623 3.1370 2.5044 2.5044 1.3198 1.3198 1.0454 0.8356 0.8356 0.6738 0.6738 0.7070 0.7070 0.5003 0.4003 0.3299 0.2823 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37036.06114720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27026875 PAW double counting = 35042.99753049 -34373.56814581 entropy T*S EENTRO = -0.03220545 eigenvalues EBANDS = -2597.38596656 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28213369 eV energy without entropy = -443.24992823 energy(sigma->0) = -443.27139854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4901442E-03 (-0.5097979E-03) number of electron 325.9999798 magnetization augmentation part 9.1715315 magnetization Broyden mixing: rms(total) = 0.27280E-01 rms(broyden)= 0.25650E-01 rms(prec ) = 0.28690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0559 3.2710 2.4248 2.4248 1.5054 1.5054 0.9907 0.8835 0.8835 0.6732 0.6732 0.7164 0.7164 0.5213 0.5213 0.4004 0.2823 0.2823 0.3301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37036.10855951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25976429 PAW double counting = 35036.82575035 -34367.39375368 entropy T*S EENTRO = -0.04416404 eigenvalues EBANDS = -2597.31919334 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28262383 eV energy without entropy = -443.23845979 energy(sigma->0) = -443.26790249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3474731E-02 (-0.7488526E-04) number of electron 325.9999798 magnetization augmentation part 9.1753444 magnetization Broyden mixing: rms(total) = 0.34428E-01 rms(broyden)= 0.34312E-01 rms(prec ) = 0.37787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0621 3.5561 2.4415 2.4415 1.5733 1.5733 0.8577 0.8577 0.9450 0.6726 0.6726 0.8150 0.6648 0.6648 0.6288 0.5193 0.4004 0.3300 0.2823 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37036.06271889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25680528 PAW double counting = 35033.18910731 -34363.75494895 entropy T*S EENTRO = -0.04558442 eigenvalues EBANDS = -2597.36629099 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28609856 eV energy without entropy = -443.24051414 energy(sigma->0) = -443.27090376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.4020351E-03 (-0.1504175E-04) number of electron 325.9999798 magnetization augmentation part 9.1707867 magnetization Broyden mixing: rms(total) = 0.23750E-01 rms(broyden)= 0.23742E-01 rms(prec ) = 0.26062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1307 4.2179 2.5816 2.0994 2.0994 1.7074 0.9803 0.9803 0.6735 0.6735 0.8856 0.8856 0.8846 0.7421 0.7421 0.6381 0.5273 0.4004 0.3300 0.2823 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37035.95194869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25771791 PAW double counting = 35033.31852259 -34363.88533085 entropy T*S EENTRO = -0.04443086 eigenvalues EBANDS = -2597.47775873 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28569653 eV energy without entropy = -443.24126567 energy(sigma->0) = -443.27088624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7950993E-03 (-0.3085541E-04) number of electron 325.9999797 magnetization augmentation part 9.1649512 magnetization Broyden mixing: rms(total) = 0.82570E-02 rms(broyden)= 0.80286E-02 rms(prec ) = 0.87969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1735 4.7312 2.6029 2.3546 1.9059 1.9059 1.4492 1.0031 0.8809 0.8809 0.6735 0.6735 0.8356 0.8356 0.7447 0.7447 0.5936 0.5317 0.4004 0.3300 0.2823 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37035.73246268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25189117 PAW double counting = 35028.01942099 -34358.58573174 entropy T*S EENTRO = -0.04248913 eigenvalues EBANDS = -2597.69465235 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28649163 eV energy without entropy = -443.24400250 energy(sigma->0) = -443.27232859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.8076946E-03 (-0.8389886E-05) number of electron 325.9999797 magnetization augmentation part 9.1617178 magnetization Broyden mixing: rms(total) = 0.25704E-02 rms(broyden)= 0.23370E-02 rms(prec ) = 0.25029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 5.6424 2.7015 2.1796 2.1796 1.6178 1.6178 0.9533 0.9533 0.9456 0.9456 0.8790 0.8790 0.6734 0.6734 0.6741 0.6741 0.6618 0.5242 0.4004 0.3300 0.2823 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37035.66838442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25279144 PAW double counting = 35029.19675307 -34359.76296763 entropy T*S EENTRO = -0.04175695 eigenvalues EBANDS = -2597.76126693 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28729932 eV energy without entropy = -443.24554237 energy(sigma->0) = -443.27338034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1264 total energy-change (2. order) :-0.2322452E-03 (-0.2380803E-05) number of electron 325.9999797 magnetization augmentation part 9.1614410 magnetization Broyden mixing: rms(total) = 0.12983E-02 rms(broyden)= 0.12140E-02 rms(prec ) = 0.12961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2058 5.6431 2.7596 2.1635 2.1635 1.6078 1.6078 0.9821 0.9821 0.9261 0.9261 0.6734 0.6734 0.9618 0.9119 0.9119 0.6901 0.6901 0.6389 0.5253 0.4004 0.2823 0.2823 0.3300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37035.62946455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25170118 PAW double counting = 35028.72218612 -34359.28717374 entropy T*S EENTRO = -0.04144986 eigenvalues EBANDS = -2597.80086282 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28753157 eV energy without entropy = -443.24608171 energy(sigma->0) = -443.27371495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.6346330E-04 (-0.1200089E-05) number of electron 325.9999797 magnetization augmentation part 9.1622093 magnetization Broyden mixing: rms(total) = 0.20451E-02 rms(broyden)= 0.20374E-02 rms(prec ) = 0.22053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2652 6.4370 2.6646 2.1796 2.1796 1.9833 1.4753 1.4753 1.1060 1.1060 0.9682 0.9682 0.6734 0.6734 0.9042 0.9042 0.7095 0.7095 0.7136 0.7136 0.5243 0.4004 0.2823 0.2823 0.3300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37035.60626314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25083854 PAW double counting = 35027.31557930 -34357.87991342 entropy T*S EENTRO = -0.04174922 eigenvalues EBANDS = -2597.82361919 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28759503 eV energy without entropy = -443.24584581 energy(sigma->0) = -443.27367863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.6013281E-04 (-0.6094979E-06) number of electron 325.9999797 magnetization augmentation part 9.1626385 magnetization Broyden mixing: rms(total) = 0.26666E-02 rms(broyden)= 0.26643E-02 rms(prec ) = 0.29102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 6.9639 3.1143 2.2955 2.2955 2.3012 1.5898 1.5898 1.0840 1.0840 0.9244 0.9244 0.6734 0.6734 0.9092 0.9092 0.8114 0.8114 0.7062 0.7062 0.6813 0.5244 0.2823 0.2823 0.3300 0.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37035.58037095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25033441 PAW double counting = 35026.89347469 -34357.45786512 entropy T*S EENTRO = -0.04175217 eigenvalues EBANDS = -2597.84900812 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28765516 eV energy without entropy = -443.24590299 energy(sigma->0) = -443.27373777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.4281466E-04 (-0.1771811E-05) number of electron 325.9999797 magnetization augmentation part 9.1606993 magnetization Broyden mixing: rms(total) = 0.28533E-02 rms(broyden)= 0.27906E-02 rms(prec ) = 0.30264E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 6.9070 3.1444 2.2613 2.2144 2.2144 1.6348 1.6348 1.1331 1.1331 0.8968 0.8968 0.6734 0.6734 0.8681 0.8681 0.8984 0.8984 0.6907 0.6907 0.7149 0.6744 0.5244 0.2823 0.2823 0.4004 0.3300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37035.53767181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24979557 PAW double counting = 35026.72798522 -34357.29234279 entropy T*S EENTRO = -0.04093290 eigenvalues EBANDS = -2597.89206336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28769798 eV energy without entropy = -443.24676507 energy(sigma->0) = -443.27405368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6118040E-05 (-0.6147794E-06) number of electron 325.9999797 magnetization augmentation part 9.1606993 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22348.61565789 -Hartree energ DENC = -37035.54081710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24954656 PAW double counting = 35026.49348710 -34357.05773254 entropy T*S EENTRO = -0.04129432 eigenvalues EBANDS = -2597.88842590 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28770410 eV energy without entropy = -443.24640977 energy(sigma->0) = -443.27393932 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-.819E+01 -.868E-03 0.481E-02 0.166E-03 0.117E+03 -.807E+03 -.155E+03 -.121E+03 0.818E+03 0.159E+03 0.337E+01 -.119E+02 -.391E+01 0.537E-02 -.154E-02 -.615E-02 -.179E+03 -.768E+03 0.237E+03 0.185E+03 0.769E+03 -.244E+03 -.521E+01 -.367E+00 0.604E+01 -.179E-02 0.580E-02 0.340E-02 ----------------------------------------------------------------------------------------------- -.890E+02 0.246E+02 0.108E+02 -.568E-13 0.909E-12 -.227E-12 0.890E+02 -.246E+02 -.108E+02 0.473E-02 0.229E-01 -.642E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50021 7.77571 0.68390 -0.000738 -0.006628 -0.015586 6.50335 9.75364 4.81776 -0.003845 -0.000373 0.014523 0.75171 7.77410 2.09184 0.003350 -0.005507 0.013904 0.75471 9.70228 3.44582 -0.003289 0.003573 -0.010624 6.55570 13.70857 4.72524 0.026620 -0.136279 -0.106959 0.79125 13.60652 3.33179 0.002877 -0.004747 -0.004599 6.50239 11.60536 0.71063 -0.000834 0.013565 -0.026265 6.47218 5.80379 4.79098 0.005240 -0.002870 0.015033 0.75920 11.60597 2.08929 0.000796 -0.000397 0.018969 0.72457 5.78687 3.40372 0.001964 -0.004966 -0.017749 2.67013 16.63088 5.66030 -0.695300 0.732395 0.780127 6.50067 7.79005 6.11653 0.004816 0.000364 -0.011321 6.50738 9.71239 10.17561 -0.006845 0.007490 0.012156 0.75284 7.80035 7.51681 0.006002 -0.002571 0.023570 0.76157 9.77899 8.80352 -0.002379 -0.013280 -0.023368 6.51878 13.59660 10.29244 -0.039339 -0.040334 0.046319 0.76226 13.70166 8.90787 -0.222280 -1.802961 1.043001 6.51512 11.75224 6.09219 -0.006246 -0.015501 -0.029085 6.47211 5.78493 10.21691 0.004892 -0.005091 0.013530 0.76210 11.76825 7.50227 -0.015129 -0.040686 0.048610 0.72509 5.80733 8.83236 0.005394 -0.001970 -0.022571 2.66737 7.77511 0.68456 0.001317 -0.004401 -0.014334 2.67406 9.74373 4.81287 0.001865 0.000656 0.007745 4.58422 7.77529 2.08995 -0.000015 -0.000914 0.019350 4.59068 9.70443 3.44335 -0.001665 0.000166 -0.010931 2.71051 13.65239 4.70176 -0.005556 -0.099695 -0.130885 4.64029 13.64096 3.34936 0.024728 -0.132046 -0.041559 2.68327 11.60189 0.72052 0.007645 0.025825 -0.025158 2.64086 5.79928 4.79040 0.003947 -0.004778 0.010943 4.59940 11.62418 2.10981 -0.001819 -0.020604 0.022674 4.55668 5.78744 3.40205 0.001226 -0.001862 -0.012458 2.66763 7.78409 6.11632 0.002134 0.000410 -0.011493 2.67639 9.71271 10.17866 0.001940 0.006180 0.015032 4.58402 7.79417 7.51412 0.007069 -0.001125 0.018994 4.59193 9.76678 8.80410 -0.002880 0.000644 -0.014259 2.67661 13.59216 10.30708 -0.018357 -0.051959 0.041356 4.58347 13.66858 8.91507 -0.008777 0.023345 -0.001505 2.68028 11.73044 6.09896 0.000095 -0.009666 -0.010385 2.64019 5.78463 10.21784 0.002751 -0.005570 0.012622 4.59862 11.75004 7.49985 -0.003098 0.010119 0.040195 4.55591 5.80418 8.83232 0.004957 -0.005090 -0.019383 4.60244 16.70571 8.02380 -0.237517 0.175051 -0.110200 2.68320 14.99017 5.65538 0.470903 0.226169 -0.122072 0.85859 14.93077 2.29376 -0.006591 -0.021597 0.006977 2.55685 4.50174 5.86566 0.005595 0.009894 0.000111 0.63995 4.47860 2.34135 0.001153 0.006350 -0.002740 2.76864 14.91353 0.50037 0.010157 -0.017544 0.000341 0.88425 15.08423 8.18062 -0.686753 3.397185 -1.677465 2.55610 4.47839 0.44525 0.003698 0.008508 0.001711 0.64194 4.51958 7.74544 0.002480 0.002562 -0.002238 6.51840 15.05684 5.66782 -0.046318 0.150947 0.149878 4.71344 14.92468 2.26842 -0.032563 0.051388 0.079918 6.38803 4.50863 5.86896 0.003522 0.010031 -0.000958 4.47357 4.47913 2.33962 0.001763 0.010376 -0.000050 6.60555 14.92683 0.47842 0.010201 -0.017623 -0.008097 4.54136 15.06135 8.05129 0.047578 0.021452 -0.027694 6.38916 4.47895 0.44470 0.001825 0.010504 0.002292 4.47237 4.51529 7.74706 0.002930 0.003807 -0.001870 0.09289 15.02992 1.64236 0.002713 0.004742 0.005370 7.14855 4.42550 6.52145 0.000004 -0.007199 -0.003191 1.39838 4.38933 1.68915 0.000368 -0.005838 0.002510 2.00552 15.02957 1.15357 0.001279 0.006328 -0.003719 0.27376 15.84477 7.89212 0.888655 -1.399227 0.634527 7.14677 4.39208 1.09852 0.000275 -0.007712 -0.005359 1.40340 4.43109 7.09484 -0.001761 -0.007690 0.004132 7.22995 15.73025 5.67550 0.050125 0.066754 -0.113748 3.93297 15.03362 1.63540 -0.010856 0.010891 -0.009510 3.31630 4.41818 6.51895 0.001839 -0.007016 -0.003543 5.23143 4.39086 1.68634 -0.000451 -0.005817 0.005043 5.84232 15.02828 1.13783 0.004886 0.020788 -0.016431 3.31496 4.39019 1.09724 -0.001483 -0.006466 -0.002821 5.23341 4.43006 7.09541 0.000036 -0.008825 0.004114 3.48129 18.56229 6.95596 0.089039 -2.014311 -0.253404 3.57329 17.36578 6.87064 -0.267516 0.450341 0.684688 6.15494 17.07758 7.81800 0.185890 -0.089579 0.019857 2.77136 17.24884 4.20150 0.495204 -0.273963 -0.318758 4.26291 17.24141 9.49035 0.040998 -0.044787 0.057547 1.10598 16.92808 5.96277 -0.667793 -0.046218 0.078195 3.27182 20.07196 7.21228 0.288171 -0.495971 -0.353134 4.34840 19.29349 5.83992 0.265082 1.430456 -0.358385 ----------------------------------------------------------------------------------- total drift: -0.028150 -0.003022 0.007656 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.2877040966 eV energy without entropy= -443.2464097727 energy(sigma->0) = -443.27393932 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.706 4 0.723 0.932 0.062 1.718 5 0.704 0.927 0.169 1.800 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 1.770 9 0.726 0.939 0.060 1.724 10 0.706 0.916 0.149 1.771 11 0.630 0.956 0.483 2.069 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 1.787 17 0.707 0.951 0.211 1.869 18 0.726 0.919 0.056 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.919 0.055 1.700 21 0.706 0.915 0.149 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 0.923 0.171 1.799 27 0.710 0.924 0.152 1.786 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 0.149 1.771 32 0.725 0.926 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.713 0.922 0.152 1.787 37 0.705 0.914 0.171 1.789 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 1.699 41 0.706 0.915 0.149 1.770 42 0.629 0.952 0.482 2.063 43 1.239 2.970 0.005 4.214 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.235 2.977 0.008 4.219 49 1.247 2.931 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.243 2.948 0.010 4.201 52 1.246 2.938 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.248 2.934 0.009 4.190 56 1.236 2.972 0.005 4.213 57 1.247 2.932 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 0.132 0.005 0.000 0.137 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 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 0.106 0.003 0.000 0.110 74 0.969 2.204 0.007 3.179 75 1.472 3.755 0.005 5.232 76 1.475 3.751 0.006 5.232 77 1.474 3.751 0.006 5.230 78 1.470 3.763 0.005 5.238 79 1.497 3.571 0.001 5.070 80 1.500 3.574 0.002 5.076 -------------------------------------------------- tot 61.78 110.42 5.06 177.26 total amount of memory used by VASP MPI-rank0 810235. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9220. 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): 841.994 User time (sec): 839.934 System time (sec): 2.060 Elapsed time (sec): 842.430 Maximum memory used (kb): 1604168. Average memory used (kb): N/A Minor page faults: 181452 Major page faults: 0 Voluntary context switches: 10846