vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 20:43:59 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.383 0.318- 9 2.33 2 2.35 3 2.36 23 2.36 5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38 6 0.105 0.538 0.307- 44 1.67 9 2.35 5 2.37 26 2.38 7 0.851 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.353 0.662 0.516- 76 1.62 80 1.69 43 1.69 78 1.75 74 1.75 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.562- 2 2.37 20 2.38 5 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.357 0.542 0.434- 43 1.62 27 2.37 6 2.38 38 2.39 27 0.609 0.540 0.308- 52 1.67 30 2.36 26 2.37 5 2.38 28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.460 0.196- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38 36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.599 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.350 0.465 0.561- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.465 0.692- 35 2.38 38 2.38 37 2.38 18 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.589 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.70 43 0.362 0.595 0.518- 26 1.62 11 1.69 44 0.112 0.590 0.209- 59 1.01 6 1.67 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.124 0.604 0.778- 63 0.99 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.869 0.591 0.536- 66 0.99 5 1.64 52 0.616 0.591 0.211- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.67 56 0.596 0.596 0.746- 37 1.63 42 1.66 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.091 0.624 0.704- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.944 0.623 0.523- 51 0.99 67 0.514 0.595 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.434 0.753 0.660- 79 0.97 74 0.437 0.689 0.653- 42 1.70 11 1.75 75 0.784 0.680 0.717- 42 1.60 76 0.275 0.681 0.384- 11 1.62 77 0.552 0.678 0.888- 42 1.60 78 0.141 0.663 0.575- 11 1.75 79 0.436 0.792 0.658- 73 0.97 80 0.557 0.675 0.466- 11 1.69 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) 0.849410600 0.307635560 0.062830070 0.849904780 0.385159090 0.444523560 0.099407490 0.307426360 0.192842180 0.099730440 0.383453020 0.318080800 0.859282960 0.541888010 0.438611030 0.105187180 0.538321270 0.306569440 0.850568590 0.458633730 0.065954860 0.845566760 0.229740550 0.442246990 0.100458320 0.458881350 0.194239570 0.095437100 0.228990390 0.313758240 0.353221570 0.661893690 0.515764250 0.849708650 0.307976500 0.564958750 0.850028820 0.384196280 0.938736270 0.099778580 0.309210030 0.694228120 0.100420830 0.387792680 0.812328030 0.850833820 0.537347070 0.951062100 0.101942080 0.542954650 0.822904340 0.850888470 0.464102140 0.561531920 0.845611730 0.229003560 0.942654220 0.100584670 0.466770320 0.691742620 0.095815730 0.230159500 0.814845220 0.349184370 0.307642500 0.062770590 0.349396290 0.386143990 0.444841990 0.599157600 0.307787480 0.192790000 0.599695730 0.383790390 0.318539230 0.357074600 0.542277690 0.434203400 0.609494440 0.539549980 0.308226960 0.352015510 0.458431220 0.067883790 0.345416650 0.229777570 0.442082370 0.602899140 0.459601220 0.195610280 0.595525600 0.229334540 0.313867310 0.349086810 0.308391340 0.564198620 0.350119050 0.384301400 0.939509390 0.599078830 0.308439810 0.693581490 0.599684140 0.386501080 0.812426270 0.351613830 0.536673500 0.953117950 0.599387940 0.540659990 0.821488470 0.350432180 0.465313530 0.561127610 0.345778930 0.228993470 0.942781260 0.600212940 0.464802110 0.691530500 0.595562940 0.229713850 0.814613420 0.589092130 0.661805110 0.748110550 0.362297720 0.595127510 0.518309540 0.112151950 0.589513660 0.208955500 0.334667020 0.178314580 0.540640680 0.084319750 0.177282470 0.215952800 0.364206830 0.588866660 0.047125940 0.123512450 0.603552380 0.778172810 0.334480630 0.177476210 0.041084460 0.084629190 0.179515860 0.714061680 0.869406620 0.591420430 0.535804600 0.615928350 0.590954730 0.211090270 0.834387610 0.178344920 0.540931730 0.584661200 0.177700210 0.215832890 0.860937260 0.589745670 0.044734090 0.596025290 0.596343970 0.746088290 0.834558760 0.177467210 0.040907780 0.584564250 0.178858380 0.714457430 0.011667730 0.593762750 0.149513210 0.933548460 0.175115160 0.601174640 0.183292770 0.173723310 0.155795850 0.263548240 0.594154640 0.106249020 0.090952330 0.624042180 0.703804390 0.933547490 0.173857600 0.101040440 0.184147070 0.175741110 0.654267470 0.943965840 0.622918160 0.523037300 0.513976230 0.595011140 0.152685300 0.433782990 0.174734440 0.600767390 0.683665280 0.174121200 0.155698400 0.761546250 0.594661620 0.105328610 0.433492900 0.173970410 0.101234830 0.683874960 0.175347840 0.654401650 0.433951360 0.753333810 0.660078150 0.436540050 0.688527990 0.652959940 0.783977190 0.679864830 0.717336860 0.275424980 0.681129460 0.384141650 0.552298330 0.678406600 0.888103990 0.140683040 0.663194950 0.574656690 0.436225860 0.791568630 0.658496630 0.557499710 0.675294100 0.465614420 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) 0.84941060 0.30763556 0.06283007 0.84990478 0.38515909 0.44452356 0.09940749 0.30742636 0.19284218 0.09973044 0.38345302 0.31808080 0.85928296 0.54188801 0.43861103 0.10518718 0.53832127 0.30656944 0.85056859 0.45863373 0.06595486 0.84556676 0.22974055 0.44224699 0.10045832 0.45888135 0.19423957 0.09543710 0.22899039 0.31375824 0.35322157 0.66189369 0.51576425 0.84970865 0.30797650 0.56495875 0.85002882 0.38419628 0.93873627 0.09977858 0.30921003 0.69422812 0.10042083 0.38779268 0.81232803 0.85083382 0.53734707 0.95106210 0.10194208 0.54295465 0.82290434 0.85088847 0.46410214 0.56153192 0.84561173 0.22900356 0.94265422 0.10058467 0.46677032 0.69174262 0.09581573 0.23015950 0.81484522 0.34918437 0.30764250 0.06277059 0.34939629 0.38614399 0.44484199 0.59915760 0.30778748 0.19279000 0.59969573 0.38379039 0.31853923 0.35707460 0.54227769 0.43420340 0.60949444 0.53954998 0.30822696 0.35201551 0.45843122 0.06788379 0.34541665 0.22977757 0.44208237 0.60289914 0.45960122 0.19561028 0.59552560 0.22933454 0.31386731 0.34908681 0.30839134 0.56419862 0.35011905 0.38430140 0.93950939 0.59907883 0.30843981 0.69358149 0.59968414 0.38650108 0.81242627 0.35161383 0.53667350 0.95311795 0.59938794 0.54065999 0.82148847 0.35043218 0.46531353 0.56112761 0.34577893 0.22899347 0.94278126 0.60021294 0.46480211 0.69153050 0.59556294 0.22971385 0.81461342 0.58909213 0.66180511 0.74811055 0.36229772 0.59512751 0.51830954 0.11215195 0.58951366 0.20895550 0.33466702 0.17831458 0.54064068 0.08431975 0.17728247 0.21595280 0.36420683 0.58886666 0.04712594 0.12351245 0.60355238 0.77817281 0.33448063 0.17747621 0.04108446 0.08462919 0.17951586 0.71406168 0.86940662 0.59142043 0.53580460 0.61592835 0.59095473 0.21109027 0.83438761 0.17834492 0.54093173 0.58466120 0.17770021 0.21583289 0.86093726 0.58974567 0.04473409 0.59602529 0.59634397 0.74608829 0.83455876 0.17746721 0.04090778 0.58456425 0.17885838 0.71445743 0.01166773 0.59376275 0.14951321 0.93354846 0.17511516 0.60117464 0.18329277 0.17372331 0.15579585 0.26354824 0.59415464 0.10624902 0.09095233 0.62404218 0.70380439 0.93354749 0.17385760 0.10104044 0.18414707 0.17574111 0.65426747 0.94396584 0.62291816 0.52303730 0.51397623 0.59501114 0.15268530 0.43378299 0.17473444 0.60076739 0.68366528 0.17412120 0.15569840 0.76154625 0.59466162 0.10532861 0.43349290 0.17397041 0.10123483 0.68387496 0.17534784 0.65440165 0.43395136 0.75333381 0.66007815 0.43654005 0.68852799 0.65295994 0.78397719 0.67986483 0.71733686 0.27542498 0.68112946 0.38414165 0.55229833 0.67840660 0.88810399 0.14068304 0.66319495 0.57465669 0.43622586 0.79156863 0.65849663 0.55749971 0.67529410 0.46561442 position of ions in cartesian coordinates (Angst): 6.50911837 7.79123972 0.68090580 6.51290532 9.75461615 4.81741740 0.76176954 7.78594148 2.08988084 0.76424433 9.71140788 3.44712433 6.58477125 13.72396412 4.75334177 0.80605988 13.63363215 3.32237273 6.51799216 11.61544957 0.71476997 6.47966264 5.81845512 4.79274561 0.76982215 11.62172085 2.10502472 0.73134404 5.79945642 3.40027962 2.70677221 16.76325197 5.58947128 6.51140236 7.79987443 6.12260486 6.51385585 9.73023183 10.17332903 0.76461324 7.83111506 7.52353064 0.76953486 9.82131497 8.80341007 6.52002465 13.60895936 10.30690725 0.78119235 13.75097806 8.91802829 6.52044343 11.75394362 6.08546742 6.48000725 5.79978996 10.21578887 0.77079038 11.82151848 7.49659463 0.73424552 5.82906553 8.83068951 2.67583475 7.79141548 0.68026120 2.67745871 9.77955992 4.82086830 4.59140460 7.79508728 2.08931536 4.59552835 9.71995218 3.45209246 2.73629837 13.73383323 4.70557514 4.67061684 13.66475070 3.34033570 2.69753005 11.61032076 0.73567428 2.64696233 5.81939269 4.79096159 4.62007640 11.63995242 2.11987946 4.56357223 5.80817243 3.40146164 2.67508713 7.81038076 6.11436714 2.68299729 9.73289412 10.18170753 4.59080098 7.81160832 7.51652294 4.59543953 9.78860365 8.80447472 2.69445194 13.59190040 10.32918703 4.59316972 13.69286304 8.90268414 2.68539684 11.78462352 6.08108580 2.64973852 5.79953442 10.21716564 4.59949178 11.77167120 7.49429583 4.56385837 5.81777891 8.82817743 4.51427190 16.76100858 8.10746854 2.77632366 15.07231834 5.61705525 0.85943161 14.93014086 2.26450508 2.56458684 4.51603072 5.85906362 0.64615068 4.48989129 2.34033664 2.79095336 14.91375480 0.51071606 0.94648826 15.28568829 8.43326107 2.56315852 4.49479799 0.44524297 0.64852195 4.54645457 7.73847208 6.66234987 14.97843209 5.80665376 4.71992054 14.96663768 2.28764014 6.39399569 4.51679911 5.86221780 4.48031724 4.50047106 2.33903715 6.59744832 14.93601679 0.48479496 4.56740140 15.10312665 8.08555278 6.39530723 4.49457005 0.44332825 4.47957430 4.52980310 7.74276093 0.08941098 15.03775416 1.62031353 7.15387520 4.43500157 6.51508588 1.40459083 4.39975129 1.68840013 2.01959652 15.04767924 1.15144825 0.69697680 15.80461706 7.62731116 7.15386777 4.40315235 1.09500152 1.41113741 4.45085450 7.09046668 7.23370463 15.77614990 5.66829121 3.93865125 15.06937113 1.65469029 3.32412243 4.42535937 6.51067240 5.23899541 4.40982834 1.68734404 5.83580507 15.06051912 1.14147353 3.32189944 4.40600940 1.09710817 5.24060221 4.44089447 7.09192083 3.32541267 19.07908274 7.15343853 3.34525006 17.43779758 7.07629664 6.00769560 17.21839266 7.77396606 2.11060916 17.25042093 4.16304294 4.23231733 17.18146123 9.62461385 1.07806820 16.79620794 6.22770396 3.34284239 20.04742544 7.13629919 4.27217603 17.10263344 5.04598453 -------------------------------------------------------------------------------------------------------- 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 810204. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9189. 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 2347 Maximum index for augmentation-charges 4217 (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) : 0.2102865E+04 (-0.1160342E+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 = 23810.33672646 -Hartree energ DENC = -37985.04952855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13410573 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00965007 eigenvalues EBANDS = -532.65336815 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.86493844 eV energy without entropy = 2102.85528837 energy(sigma->0) = 2102.86172175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2244961E+04 (-0.2154560E+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 = 23810.33672646 -Hartree energ DENC = -37985.04952855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13410573 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01814225 eigenvalues EBANDS = -2777.62244540 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.09564663 eV energy without entropy = -142.11378887 energy(sigma->0) = -142.10169404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3240730E+03 (-0.3207863E+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 = 23810.33672646 -Hartree energ DENC = -37985.04952855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13410573 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02263530 eigenvalues EBANDS = -3101.65470633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.16868510 eV energy without entropy = -466.14604980 energy(sigma->0) = -466.16114000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1276348E+02 (-0.1271200E+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 = 23810.33672646 -Hartree energ DENC = -37985.04952855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13410573 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02547577 eigenvalues EBANDS = -3114.41534806 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.93216730 eV energy without entropy = -478.90669154 energy(sigma->0) = -478.92367538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4689026E+00 (-0.4686729E+00) number of electron 326.0000122 magnetization augmentation part 12.2164773 magnetization Broyden mixing: rms(total) = 0.42733E+01 rms(broyden)= 0.42699E+01 rms(prec ) = 0.44598E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -37985.04952855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13410573 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02556247 eigenvalues EBANDS = -3114.88416395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.40106989 eV energy without entropy = -479.37550742 energy(sigma->0) = -479.39254907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.3178875E+02 (-0.1437876E+02) number of electron 326.0000111 magnetization augmentation part 9.4466776 magnetization Broyden mixing: rms(total) = 0.27095E+01 rms(broyden)= 0.27076E+01 rms(prec ) = 0.27685E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9071 0.9071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38391.48076870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.44912851 PAW double counting = 19898.27984042 -19229.33352653 entropy T*S EENTRO = 0.01458488 eigenvalues EBANDS = -2696.76017870 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.61231946 eV energy without entropy = -447.62690434 energy(sigma->0) = -447.61718109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.7696564E+00 (-0.5891950E+01) number of electron 326.0000107 magnetization augmentation part 9.1208428 magnetization Broyden mixing: rms(total) = 0.13674E+01 rms(broyden)= 0.13657E+01 rms(prec ) = 0.14369E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9954 1.1989 0.7918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38444.67060160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.48479747 PAW double counting = 26857.34273811 -26188.44012073 entropy T*S EENTRO = -0.01475768 eigenvalues EBANDS = -2648.30263209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.38197584 eV energy without entropy = -448.36721817 energy(sigma->0) = -448.37705662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) : 0.1478083E+01 (-0.8587423E+00) number of electron 326.0000112 magnetization augmentation part 9.0186522 magnetization Broyden mixing: rms(total) = 0.99923E+00 rms(broyden)= 0.99678E+00 rms(prec ) = 0.10785E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0189 1.2803 1.2803 0.4963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38451.96441647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.07000605 PAW double counting = 30819.78664523 -30150.49896059 entropy T*S EENTRO = 0.00454429 eigenvalues EBANDS = -2642.52031250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.90389333 eV energy without entropy = -446.90843762 energy(sigma->0) = -446.90540809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.4352725E+00 (-0.1409133E+01) number of electron 326.0000111 magnetization augmentation part 9.4223226 magnetization Broyden mixing: rms(total) = 0.55490E+00 rms(broyden)= 0.55069E+00 rms(prec ) = 0.64200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1382 2.2129 0.9625 0.9625 0.4149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38468.11742019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.35246938 PAW double counting = 32855.18599527 -32185.70469307 entropy T*S EENTRO = -0.01364782 eigenvalues EBANDS = -2627.38992508 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.46862085 eV energy without entropy = -446.45497303 energy(sigma->0) = -446.46407157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) : 0.4167194E+00 (-0.8535847E-01) number of electron 326.0000113 magnetization augmentation part 9.1097622 magnetization Broyden mixing: rms(total) = 0.57365E+00 rms(broyden)= 0.56977E+00 rms(prec ) = 0.64699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0832 2.2754 1.0459 1.0459 0.6983 0.3506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38498.46327869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40490009 PAW double counting = 34950.59185130 -34281.34399090 entropy T*S EENTRO = -0.00849642 eigenvalues EBANDS = -2599.45148755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.05190149 eV energy without entropy = -446.04340507 energy(sigma->0) = -446.04906935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.2239358E+00 (-0.3513582E+00) number of electron 326.0000110 magnetization augmentation part 9.3135125 magnetization Broyden mixing: rms(total) = 0.35719E+00 rms(broyden)= 0.35255E+00 rms(prec ) = 0.41184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0619 2.3112 1.3035 0.9514 0.9514 0.5366 0.3172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38503.97054204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71717649 PAW double counting = 35001.54739915 -34332.21132226 entropy T*S EENTRO = -0.04223543 eigenvalues EBANDS = -2594.08704233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82796574 eV energy without entropy = -445.78573031 energy(sigma->0) = -445.81388726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.3039433E-01 (-0.1364635E+00) number of electron 326.0000111 magnetization augmentation part 9.1516726 magnetization Broyden mixing: rms(total) = 0.24603E+00 rms(broyden)= 0.24340E+00 rms(prec ) = 0.27538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0647 2.1850 1.7212 0.8798 0.8798 0.9612 0.5213 0.3044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38502.61280677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89901173 PAW double counting = 34986.22793067 -34316.86511682 entropy T*S EENTRO = -0.04658103 eigenvalues EBANDS = -2595.61860986 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79757141 eV energy without entropy = -445.75099038 energy(sigma->0) = -445.78204440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2988880E-02 (-0.7247547E-01) number of electron 326.0000111 magnetization augmentation part 9.2871666 magnetization Broyden mixing: rms(total) = 0.23875E+00 rms(broyden)= 0.23691E+00 rms(prec ) = 0.27548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1320 2.3770 2.3770 0.8982 0.8982 0.8743 0.8743 0.4631 0.2937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38502.14373655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81027282 PAW double counting = 34810.67384459 -34141.21878612 entropy T*S EENTRO = -0.06699477 eigenvalues EBANDS = -2596.07376094 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80056029 eV energy without entropy = -445.73356553 energy(sigma->0) = -445.77822870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.2890382E-01 (-0.2551606E-01) number of electron 326.0000111 magnetization augmentation part 9.2112819 magnetization Broyden mixing: rms(total) = 0.52881E-01 rms(broyden)= 0.49893E-01 rms(prec ) = 0.56856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1764 2.7090 2.4978 1.1317 0.8755 0.8755 0.8782 0.8782 0.4499 0.2921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.76573965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90050021 PAW double counting = 34699.01074925 -34029.52828154 entropy T*S EENTRO = -0.07455475 eigenvalues EBANDS = -2596.53293066 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77165647 eV energy without entropy = -445.69710172 energy(sigma->0) = -445.74680489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.6205021E-02 (-0.1409475E-02) number of electron 326.0000111 magnetization augmentation part 9.2186864 magnetization Broyden mixing: rms(total) = 0.45610E-01 rms(broyden)= 0.45502E-01 rms(prec ) = 0.52086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 2.7685 2.4709 1.2260 0.9078 0.9078 0.8044 0.8044 0.6849 0.4594 0.2926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.61058965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93981301 PAW double counting = 34640.73804256 -33971.22837958 entropy T*S EENTRO = -0.07533416 eigenvalues EBANDS = -2596.76001434 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77786149 eV energy without entropy = -445.70252733 energy(sigma->0) = -445.75275010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.1687009E-03 (-0.4022309E-03) number of electron 326.0000111 magnetization augmentation part 9.2255230 magnetization Broyden mixing: rms(total) = 0.22925E-01 rms(broyden)= 0.22893E-01 rms(prec ) = 0.26640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 2.9377 2.4171 1.3280 0.9909 0.9909 0.8739 0.7754 0.7754 0.2924 0.4502 0.5532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.95693907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96583914 PAW double counting = 34638.95533691 -33969.44765251 entropy T*S EENTRO = -0.07672721 eigenvalues EBANDS = -2596.43615072 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77769279 eV energy without entropy = -445.70096558 energy(sigma->0) = -445.75211705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1566705E-02 (-0.1667965E-03) number of electron 326.0000111 magnetization augmentation part 9.2298871 magnetization Broyden mixing: rms(total) = 0.10247E-01 rms(broyden)= 0.99635E-02 rms(prec ) = 0.13062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1691 2.9322 2.2619 2.2619 0.9150 0.9150 0.9158 0.9158 0.7709 0.7709 0.2925 0.4536 0.6238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38502.29103228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99421530 PAW double counting = 34639.18248845 -33969.67850471 entropy T*S EENTRO = -0.07846943 eigenvalues EBANDS = -2596.12655750 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77925949 eV energy without entropy = -445.70079007 energy(sigma->0) = -445.75310302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2629508E-02 (-0.4018051E-04) number of electron 326.0000111 magnetization augmentation part 9.2287408 magnetization Broyden mixing: rms(total) = 0.78186E-02 rms(broyden)= 0.78128E-02 rms(prec ) = 0.10055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2252 3.2673 2.4750 2.4074 0.9603 0.9603 1.0637 1.0637 0.7880 0.7880 0.8042 0.2925 0.4536 0.6035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38502.31088234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01020471 PAW double counting = 34647.87081722 -33978.37451845 entropy T*S EENTRO = -0.07850994 eigenvalues EBANDS = -2596.11760088 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78188900 eV energy without entropy = -445.70337906 energy(sigma->0) = -445.75571902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2453204E-02 (-0.5956891E-04) number of electron 326.0000111 magnetization augmentation part 9.2333885 magnetization Broyden mixing: rms(total) = 0.21647E-01 rms(broyden)= 0.21612E-01 rms(prec ) = 0.25237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2117 3.2187 2.4820 2.4820 1.1314 1.1314 0.9970 0.9970 0.7946 0.7946 0.2925 0.8632 0.4535 0.7069 0.6188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.92738237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00041312 PAW double counting = 34634.54200192 -33965.04533526 entropy T*S EENTRO = -0.07907512 eigenvalues EBANDS = -2596.49356516 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78434221 eV energy without entropy = -445.70526709 energy(sigma->0) = -445.75798383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.8875184E-03 (-0.5965928E-04) number of electron 326.0000111 magnetization augmentation part 9.2251212 magnetization Broyden mixing: rms(total) = 0.12173E-01 rms(broyden)= 0.11922E-01 rms(prec ) = 0.13764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2499 3.7369 2.2651 2.2651 2.0697 0.9460 0.9460 1.0309 1.0309 0.7983 0.7983 0.2925 0.8309 0.4532 0.6420 0.6420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.74873213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00132801 PAW double counting = 34639.33829187 -33969.84283672 entropy T*S EENTRO = -0.07733981 eigenvalues EBANDS = -2596.67454161 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78522973 eV energy without entropy = -445.70788991 energy(sigma->0) = -445.75944979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1306809E-02 (-0.2889323E-04) number of electron 326.0000111 magnetization augmentation part 9.2269839 magnetization Broyden mixing: rms(total) = 0.74784E-02 rms(broyden)= 0.74773E-02 rms(prec ) = 0.84924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 4.4529 2.8250 2.2506 2.2506 1.0427 1.0427 1.0805 1.0805 0.7989 0.7989 0.2925 0.7950 0.7950 0.4532 0.6282 0.5673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.43360065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99333106 PAW double counting = 34637.24694293 -33967.74730014 entropy T*S EENTRO = -0.07757064 eigenvalues EBANDS = -2596.98693976 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78653653 eV energy without entropy = -445.70896590 energy(sigma->0) = -445.76067965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.5002223E-03 (-0.1592008E-04) number of electron 326.0000111 magnetization augmentation part 9.2296676 magnetization Broyden mixing: rms(total) = 0.27388E-02 rms(broyden)= 0.26494E-02 rms(prec ) = 0.30463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 5.4636 3.0133 2.4968 1.5141 1.5141 1.1377 0.9884 0.9884 0.8947 0.8947 0.7624 0.7624 0.2925 0.4532 0.6660 0.6660 0.5702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.40438897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99564112 PAW double counting = 34641.08522314 -33971.58545128 entropy T*S EENTRO = -0.07809194 eigenvalues EBANDS = -2597.01856949 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78703676 eV energy without entropy = -445.70894481 energy(sigma->0) = -445.76100611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.2166806E-03 (-0.6905360E-05) number of electron 326.0000111 magnetization augmentation part 9.2285824 magnetization Broyden mixing: rms(total) = 0.22581E-02 rms(broyden)= 0.22554E-02 rms(prec ) = 0.25057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4125 6.4544 3.1030 2.3668 2.1550 1.2419 1.0477 1.0477 1.0461 0.9256 0.9256 0.2925 0.7809 0.7809 0.7902 0.7902 0.4532 0.6114 0.6114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.45096214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00118002 PAW double counting = 34645.34933349 -33975.85192091 entropy T*S EENTRO = -0.07808437 eigenvalues EBANDS = -2596.97540019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78725344 eV energy without entropy = -445.70916906 energy(sigma->0) = -445.76122531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1552 total energy-change (2. order) :-0.1290174E-03 (-0.3344980E-05) number of electron 326.0000111 magnetization augmentation part 9.2285056 magnetization Broyden mixing: rms(total) = 0.12509E-02 rms(broyden)= 0.12499E-02 rms(prec ) = 0.14184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 6.7207 3.1290 2.3864 1.8361 1.8361 1.0565 1.0565 0.9654 0.9654 0.9204 0.9204 0.2925 0.7726 0.7726 0.7877 0.7877 0.4532 0.6049 0.6049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.35697023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99690991 PAW double counting = 34643.01904263 -33973.52084987 entropy T*S EENTRO = -0.07806307 eigenvalues EBANDS = -2597.06605250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78738245 eV energy without entropy = -445.70931939 energy(sigma->0) = -445.76136143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.6130799E-04 (-0.1020235E-05) number of electron 326.0000111 magnetization augmentation part 9.2278842 magnetization Broyden mixing: rms(total) = 0.14406E-02 rms(broyden)= 0.14262E-02 rms(prec ) = 0.16616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 7.1076 2.9895 2.4737 2.4737 1.4277 0.9754 0.9754 1.2994 0.2925 0.9357 0.9357 0.9945 0.9945 0.7905 0.7905 0.4532 0.7954 0.7954 0.6088 0.6267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.34222732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99752478 PAW double counting = 34642.39940781 -33972.90178096 entropy T*S EENTRO = -0.07792160 eigenvalues EBANDS = -2597.08104715 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78744376 eV energy without entropy = -445.70952216 energy(sigma->0) = -445.76146990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.5946104E-04 (-0.4060183E-06) number of electron 326.0000111 magnetization augmentation part 9.2279695 magnetization Broyden mixing: rms(total) = 0.13297E-02 rms(broyden)= 0.13293E-02 rms(prec ) = 0.15344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 7.4195 3.1917 2.7153 2.4756 1.5121 1.5121 0.9894 0.9894 1.1433 0.9343 0.9343 0.9854 0.9854 0.2925 0.7731 0.7731 0.7890 0.7890 0.4532 0.6106 0.6106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.29992690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99630854 PAW double counting = 34641.31245158 -33971.81410616 entropy T*S EENTRO = -0.07792178 eigenvalues EBANDS = -2597.12290918 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78750322 eV energy without entropy = -445.70958145 energy(sigma->0) = -445.76152930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.3981199E-04 (-0.2947747E-06) number of electron 326.0000111 magnetization augmentation part 9.2282581 magnetization Broyden mixing: rms(total) = 0.52424E-03 rms(broyden)= 0.52042E-03 rms(prec ) = 0.59598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 7.6302 3.1370 3.1370 2.4977 1.8381 1.0331 1.0331 1.2431 1.2431 1.0193 1.0193 0.9202 0.9202 1.0211 0.2925 0.7780 0.7780 0.7972 0.7972 0.4532 0.6108 0.6108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.27774781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99611288 PAW double counting = 34641.59275391 -33972.09422198 entropy T*S EENTRO = -0.07796666 eigenvalues EBANDS = -2597.14507405 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78754304 eV energy without entropy = -445.70957637 energy(sigma->0) = -445.76155415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1729691E-04 (-0.1561930E-06) number of electron 326.0000111 magnetization augmentation part 9.2285701 magnetization Broyden mixing: rms(total) = 0.69903E-03 rms(broyden)= 0.69077E-03 rms(prec ) = 0.79814E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 7.7095 3.6165 3.0525 2.3496 1.9229 1.4982 1.2281 1.2281 1.0488 1.0488 0.9917 0.9917 0.9123 0.9123 0.2925 0.9703 0.7767 0.7767 0.7971 0.7971 0.4532 0.6119 0.6119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.27148761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99631055 PAW double counting = 34641.51092808 -33972.01252305 entropy T*S EENTRO = -0.07803636 eigenvalues EBANDS = -2597.15135262 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78756033 eV energy without entropy = -445.70952398 energy(sigma->0) = -445.76154821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.6900831E-05 (-0.6950811E-07) number of electron 326.0000111 magnetization augmentation part 9.2285701 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.33672646 -Hartree energ DENC = -38501.26411350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99651079 PAW double counting = 34641.80264481 -33972.30441452 entropy T*S EENTRO = -0.07800260 eigenvalues EBANDS = -2597.15879289 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78756723 eV energy without entropy = -445.70956463 energy(sigma->0) = -445.76156637 -------------------------------------------------------------------------------------------------------- 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 -89.9098 2 -89.9157 3 -89.9032 4 -89.8898 5 -90.0543 6 -90.0689 7 -89.7705 8 -90.2486 9 -89.7760 10 -90.2410 11 -89.8692 12 -89.8678 13 -89.9064 14 -89.8916 15 -89.9817 16 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-.231E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50912 7.79124 0.68091 0.001776 0.014097 0.007800 6.51291 9.75462 4.81742 -0.003958 0.012009 -0.001140 0.76177 7.78594 2.08988 0.002533 0.009868 0.000686 0.76424 9.71141 3.44712 -0.004079 0.008999 0.027261 6.58477 13.72396 4.75334 0.019046 -0.040075 -0.005035 0.80606 13.63363 3.32237 0.056773 0.009794 0.000021 6.51799 11.61545 0.71477 0.006178 0.002875 -0.008847 6.47966 5.81846 4.79275 0.002764 -0.000564 -0.007679 0.76982 11.62172 2.10502 0.006564 -0.037233 -0.029904 0.73134 5.79946 3.40028 0.000714 0.004169 0.011727 2.70677 16.76325 5.58947 -0.133644 0.086156 0.356956 6.51140 7.79987 6.12260 0.002515 0.003887 0.009041 6.51386 9.73023 10.17333 0.009256 0.002216 -0.018673 0.76461 7.83112 7.52353 0.002284 0.002920 -0.012367 0.76953 9.82131 8.80341 -0.004669 0.002787 -0.003017 6.52002 13.60896 10.30691 0.010209 0.008380 -0.004954 0.78119 13.75098 8.91803 0.014672 -0.045050 0.012214 6.52044 11.75394 6.08547 -0.002144 0.000501 -0.015671 6.48001 5.79979 10.21579 0.003559 0.002076 -0.007604 0.77079 11.82152 7.49659 -0.008847 -0.012770 0.005403 0.73425 5.82907 8.83069 0.003474 0.009549 0.002204 2.67583 7.79142 0.68026 0.003337 -0.007991 0.008263 2.67746 9.77956 4.82087 0.014600 -0.037439 -0.042957 4.59140 7.79509 2.08932 0.001738 0.014861 0.005228 4.59553 9.71995 3.45209 0.012248 0.015411 0.008108 2.73630 13.73383 4.70558 0.010284 0.022622 0.068716 4.67062 13.66475 3.34034 -0.033729 0.039140 0.022107 2.69753 11.61032 0.73567 0.016524 -0.010634 0.022524 2.64696 5.81939 4.79096 0.000173 0.006713 -0.009075 4.62008 11.63995 2.11988 0.005914 -0.010102 -0.001929 4.56357 5.80817 3.40146 0.000081 0.001812 0.005005 2.67509 7.81038 6.11437 0.002399 -0.010695 0.019210 2.68300 9.73289 10.18171 -0.001409 -0.000456 -0.015965 4.59080 7.81161 7.51652 -0.001926 0.006571 -0.006566 4.59544 9.78860 8.80447 0.009910 0.008294 0.004131 2.69445 13.59190 10.32919 0.009467 0.004996 0.028260 4.59317 13.69286 8.90268 -0.011915 0.082567 -0.027093 2.68540 11.78462 6.08109 0.006215 0.004226 0.011534 2.64974 5.79953 10.21717 0.000055 -0.006701 -0.009354 4.59949 11.77167 7.49430 0.010178 0.004754 0.008753 4.56386 5.81778 8.82818 0.000672 0.003154 0.007645 4.51427 16.76101 8.10747 -0.126110 0.008557 -0.072418 2.77632 15.07232 5.61706 -0.038302 -0.059833 -0.088753 0.85943 14.93014 2.26451 -0.000104 0.014130 0.006169 2.56459 4.51603 5.85906 -0.000179 0.018457 0.008059 0.64615 4.48989 2.34034 0.004546 -0.000581 -0.001783 2.79095 14.91375 0.51072 0.005645 -0.000337 0.013950 0.94649 15.28569 8.43326 -0.053591 0.105844 -0.159701 2.56316 4.49480 0.44524 0.001883 -0.004571 0.003336 0.64852 4.54645 7.73847 0.003335 0.004540 -0.002801 6.66235 14.97843 5.80665 0.157722 0.183427 0.018278 4.71992 14.96664 2.28764 0.020988 -0.012570 -0.006357 6.39400 4.51680 5.86222 0.003216 -0.004963 0.003257 4.48032 4.50047 2.33904 0.003166 -0.003404 -0.001089 6.59745 14.93602 0.48479 0.005868 0.014999 -0.000799 4.56740 15.10313 8.08555 -0.061804 0.035121 0.019949 6.39531 4.49457 0.44333 0.003770 -0.002813 -0.000146 4.47957 4.52980 7.74276 0.003790 -0.005364 -0.003280 0.08941 15.03775 1.62031 -0.022903 0.009624 -0.028453 7.15388 4.43500 6.51509 -0.000555 -0.003230 -0.002331 1.40459 4.39975 1.68840 0.001141 -0.001735 0.000876 2.01960 15.04768 1.15145 -0.019928 0.007358 0.010818 0.69698 15.80462 7.62731 0.206675 -0.038224 0.020930 7.15387 4.40315 1.09500 -0.000349 -0.003538 -0.001857 1.41114 4.45085 7.09047 -0.000275 0.004446 0.001943 7.23370 15.77615 5.66829 -0.129918 -0.113776 0.028545 3.93865 15.06937 1.65469 0.009137 0.008330 -0.020171 3.32412 4.42536 6.51067 0.001085 0.008757 -0.003489 5.23900 4.40983 1.68734 -0.001668 -0.004298 0.000632 5.83581 15.06052 1.14147 -0.010449 0.004367 0.015261 3.32190 4.40601 1.09711 -0.000153 -0.003498 -0.001658 5.24060 4.44089 7.09192 0.002163 -0.003653 0.000856 3.32541 19.07908 7.15344 -0.062020 -0.267640 -0.031448 3.34525 17.43780 7.07630 -0.000499 -0.116773 0.094628 6.00770 17.21839 7.77397 -0.064508 0.071956 -0.003646 2.11061 17.25042 4.16304 -0.161474 0.055451 -0.058209 4.23232 17.18146 9.62461 -0.008854 -0.026231 -0.029267 1.07807 16.79621 6.22770 0.071216 -0.157046 0.010838 3.34284 20.04743 7.13630 0.007890 0.421113 0.039909 4.27218 17.10263 5.04598 0.210614 -0.318096 -0.205546 ----------------------------------------------------------------------------------- total drift: 0.021356 0.010654 0.107450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7875672330 eV energy without entropy= -445.7095646319 energy(sigma->0) = -445.76156637 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.705 2 0.723 0.928 0.061 1.713 3 0.724 0.925 0.057 1.706 4 0.723 0.934 0.062 1.719 5 0.706 0.920 0.170 1.796 6 0.713 0.919 0.154 1.786 7 0.727 0.940 0.059 1.726 8 0.707 0.914 0.148 1.769 9 0.727 0.938 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.593 0.890 0.463 1.945 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.921 0.056 1.703 15 0.724 0.917 0.060 1.701 16 0.716 0.912 0.153 1.782 17 0.707 0.913 0.181 1.801 18 0.726 0.919 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.692 21 0.706 0.914 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.924 0.057 1.705 25 0.723 0.932 0.062 1.718 26 0.705 0.921 0.182 1.808 27 0.714 0.913 0.153 1.779 28 0.727 0.941 0.059 1.727 29 0.706 0.913 0.148 1.768 30 0.727 0.935 0.059 1.721 31 0.706 0.916 0.149 1.771 32 0.725 0.924 0.057 1.706 33 0.723 0.932 0.062 1.717 34 0.725 0.924 0.057 1.706 35 0.723 0.923 0.060 1.707 36 0.716 0.916 0.154 1.786 37 0.706 0.910 0.175 1.790 38 0.727 0.917 0.055 1.699 39 0.706 0.917 0.149 1.773 40 0.726 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.628 0.947 0.477 2.052 43 1.240 2.959 0.005 4.204 44 1.247 2.938 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.241 2.954 0.008 4.203 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.942 0.009 4.195 52 1.247 2.937 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.937 0.009 4.193 56 1.237 2.967 0.005 4.209 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.142 63 0.138 0.006 0.000 0.144 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.146 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.134 0.007 0.001 0.142 74 1.016 2.047 0.006 3.070 75 1.474 3.748 0.006 5.228 76 1.473 3.752 0.005 5.231 77 1.474 3.748 0.006 5.228 78 1.471 3.741 0.003 5.214 79 1.471 3.748 0.007 5.225 80 1.479 3.719 0.004 5.202 -------------------------------------------------- tot 61.81 110.34 5.03 177.18 total amount of memory used by VASP MPI-rank0 810204. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9189. 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): 777.327 User time (sec): 775.627 System time (sec): 1.700 Elapsed time (sec): 777.386 Maximum memory used (kb): 1579876. Average memory used (kb): N/A Minor page faults: 164230 Major page faults: 0 Voluntary context switches: 8386