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 19:37:36 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 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.35 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.859 0.542 0.438- 51 1.64 6 2.37 27 2.38 18 2.38 6 0.105 0.538 0.307- 44 1.68 9 2.36 5 2.37 26 2.37 7 0.850 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 2.34 6 2.36 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 0.351 0.662 0.517- 76 1.63 43 1.70 80 1.71 78 1.73 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 1 2.36 15 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 0.813- 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 0.561- 2 2.37 20 2.38 5 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38 20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.386 0.444- 25 2.36 4 2.36 32 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 0.318- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.356 0.542 0.434- 43 1.62 27 2.36 6 2.37 38 2.38 27 0.608 0.540 0.309- 52 1.67 26 2.36 30 2.37 5 2.38 28 0.352 0.459 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 0.602 0.460 0.196- 25 2.34 7 2.36 27 2.37 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 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 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- 13 2.36 33 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 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.351 0.465 0.561- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.590 0.662 0.747- 75 1.60 77 1.60 56 1.66 74 1.69 43 0.361 0.595 0.518- 26 1.62 11 1.70 44 0.112 0.589 0.209- 59 1.01 6 1.68 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 0.120 0.604 0.779- 63 0.98 17 1.62 49 0.334 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.869 0.592 0.536- 66 0.98 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 0.044- 70 1.01 16 1.67 56 0.597 0.596 0.746- 37 1.63 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 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 0.705- 48 0.98 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.946 0.622 0.525- 51 0.98 67 0.514 0.595 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.105- 55 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.436 0.752 0.658- 79 1.00 74 0.439 0.688 0.652- 42 1.69 11 1.75 75 0.786 0.680 0.718- 42 1.60 76 0.275 0.681 0.384- 11 1.63 77 0.551 0.679 0.886- 42 1.60 78 0.141 0.664 0.576- 11 1.73 79 0.436 0.791 0.659- 73 1.00 80 0.557 0.676 0.467- 11 1.71 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) 0.849359090 0.307680430 0.062783110 0.849945870 0.385173690 0.444444680 0.099293900 0.307455370 0.192718950 0.099481740 0.383457280 0.317854050 0.858760690 0.542026180 0.438464770 0.104998550 0.538214770 0.306677140 0.849624190 0.458691210 0.066123860 0.845588310 0.229768600 0.442199700 0.100161370 0.458801630 0.193637760 0.095404860 0.229026690 0.313742140 0.350783660 0.661864920 0.516859390 0.849737850 0.308013920 0.564977430 0.849765460 0.384266900 0.938877050 0.099649770 0.309201500 0.694286240 0.100379520 0.387758910 0.812706450 0.851156880 0.537290570 0.950865340 0.101874040 0.542767190 0.822513120 0.850898970 0.464125010 0.561198520 0.845605570 0.229039450 0.942612620 0.100557390 0.466600070 0.691494600 0.095776860 0.230160700 0.814920960 0.349229830 0.307722310 0.062793370 0.349487030 0.385850480 0.444371190 0.599267390 0.307837930 0.192638590 0.599980920 0.383776650 0.318387290 0.356113360 0.542066490 0.434122160 0.608188420 0.539940590 0.309151060 0.352324110 0.458587830 0.068035730 0.345397110 0.229661550 0.442017680 0.602458490 0.459859440 0.196419750 0.595549450 0.229411360 0.313873660 0.349034260 0.308201360 0.564435730 0.350397070 0.384449780 0.939592210 0.599181640 0.308470800 0.693570410 0.599796140 0.386500910 0.812464110 0.351721680 0.536816920 0.952800420 0.599775590 0.540699450 0.821205440 0.350705950 0.465176610 0.560916540 0.345786730 0.229033220 0.942736320 0.600539900 0.464776350 0.691415420 0.595596170 0.229757200 0.814665560 0.590497570 0.661662730 0.747312990 0.360656280 0.594960850 0.517575670 0.112373080 0.589441830 0.209053160 0.334646040 0.178198160 0.540586620 0.084303560 0.177308040 0.215949790 0.364127230 0.588980130 0.046845250 0.120107030 0.603728760 0.778711470 0.334498870 0.177524830 0.041074320 0.084637450 0.179555820 0.714030120 0.868929140 0.591673440 0.535930110 0.615593210 0.591036510 0.211339230 0.834381150 0.178384580 0.540923180 0.584691040 0.177768070 0.215864110 0.861165420 0.589756350 0.044375590 0.596963740 0.596258990 0.745585710 0.834570590 0.177521300 0.040908210 0.584519750 0.178921400 0.714441420 0.012048750 0.593893230 0.149526270 0.933547680 0.175152620 0.601170410 0.183294580 0.173757180 0.155799540 0.263555440 0.594068690 0.106281520 0.091480810 0.624463430 0.704681310 0.933555870 0.173904860 0.101053440 0.184176710 0.175775690 0.654245590 0.945939650 0.622428950 0.525274860 0.514192790 0.594980570 0.152402830 0.433737770 0.174706530 0.600776500 0.683676690 0.174175710 0.155720750 0.762052420 0.594549660 0.105253960 0.433509320 0.174022560 0.101230010 0.683845120 0.175410010 0.654388810 0.436419910 0.751899130 0.657570720 0.438569740 0.688418760 0.652486920 0.786041970 0.679560740 0.718450420 0.275218770 0.680670070 0.383711470 0.550962060 0.678917350 0.886235400 0.141069190 0.663951620 0.575998880 0.436092280 0.791483820 0.658800190 0.557058260 0.675579140 0.467114090 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) 0.84935909 0.30768043 0.06278311 0.84994587 0.38517369 0.44444468 0.09929390 0.30745537 0.19271895 0.09948174 0.38345728 0.31785405 0.85876069 0.54202618 0.43846477 0.10499855 0.53821477 0.30667714 0.84962419 0.45869121 0.06612386 0.84558831 0.22976860 0.44219970 0.10016137 0.45880163 0.19363776 0.09540486 0.22902669 0.31374214 0.35078366 0.66186492 0.51685939 0.84973785 0.30801392 0.56497743 0.84976546 0.38426690 0.93887705 0.09964977 0.30920150 0.69428624 0.10037952 0.38775891 0.81270645 0.85115688 0.53729057 0.95086534 0.10187404 0.54276719 0.82251312 0.85089897 0.46412501 0.56119852 0.84560557 0.22903945 0.94261262 0.10055739 0.46660007 0.69149460 0.09577686 0.23016070 0.81492096 0.34922983 0.30772231 0.06279337 0.34948703 0.38585048 0.44437119 0.59926739 0.30783793 0.19263859 0.59998092 0.38377665 0.31838729 0.35611336 0.54206649 0.43412216 0.60818842 0.53994059 0.30915106 0.35232411 0.45858783 0.06803573 0.34539711 0.22966155 0.44201768 0.60245849 0.45985944 0.19641975 0.59554945 0.22941136 0.31387366 0.34903426 0.30820136 0.56443573 0.35039707 0.38444978 0.93959221 0.59918164 0.30847080 0.69357041 0.59979614 0.38650091 0.81246411 0.35172168 0.53681692 0.95280042 0.59977559 0.54069945 0.82120544 0.35070595 0.46517661 0.56091654 0.34578673 0.22903322 0.94273632 0.60053990 0.46477635 0.69141542 0.59559617 0.22975720 0.81466556 0.59049757 0.66166273 0.74731299 0.36065628 0.59496085 0.51757567 0.11237308 0.58944183 0.20905316 0.33464604 0.17819816 0.54058662 0.08430356 0.17730804 0.21594979 0.36412723 0.58898013 0.04684525 0.12010703 0.60372876 0.77871147 0.33449887 0.17752483 0.04107432 0.08463745 0.17955582 0.71403012 0.86892914 0.59167344 0.53593011 0.61559321 0.59103651 0.21133923 0.83438115 0.17838458 0.54092318 0.58469104 0.17776807 0.21586411 0.86116542 0.58975635 0.04437559 0.59696374 0.59625899 0.74558571 0.83457059 0.17752130 0.04090821 0.58451975 0.17892140 0.71444142 0.01204875 0.59389323 0.14952627 0.93354768 0.17515262 0.60117041 0.18329458 0.17375718 0.15579954 0.26355544 0.59406869 0.10628152 0.09148081 0.62446343 0.70468131 0.93355587 0.17390486 0.10105344 0.18417671 0.17577569 0.65424559 0.94593965 0.62242895 0.52527486 0.51419279 0.59498057 0.15240283 0.43373777 0.17470653 0.60077650 0.68367669 0.17417571 0.15572075 0.76205242 0.59454966 0.10525396 0.43350932 0.17402256 0.10123001 0.68384512 0.17541001 0.65438881 0.43641991 0.75189913 0.65757072 0.43856974 0.68841876 0.65248692 0.78604197 0.67956074 0.71845042 0.27521877 0.68067007 0.38371147 0.55096206 0.67891735 0.88623540 0.14106919 0.66395162 0.57599888 0.43609228 0.79148382 0.65880019 0.55705826 0.67557914 0.46711409 position of ions in cartesian coordinates (Angst): 6.50872364 7.79237611 0.68039689 6.51322020 9.75498591 4.81656255 0.76089909 7.78667619 2.08854537 0.76233852 9.71151576 3.44466698 6.58076904 13.72746344 4.75175671 0.80461439 13.63093491 3.32353990 6.51075513 11.61690532 0.71660146 6.47982778 5.81916552 4.79223312 0.76754659 11.61970184 2.09850275 0.73109698 5.80037576 3.40010514 2.68809026 16.76252334 5.60133959 6.51162612 7.80082214 6.12280730 6.51183770 9.73202036 10.17485470 0.76362615 7.83089903 7.52416050 0.76921830 9.82045971 8.80751110 6.52250029 13.60752843 10.30477491 0.78067096 13.74623041 8.91378853 6.52052390 11.75452283 6.08185427 6.47996004 5.80069892 10.21533804 0.77058134 11.81720669 7.49390677 0.73394766 5.82909592 8.83151032 2.67618311 7.79343677 0.68050808 2.67815406 9.77212643 4.81576612 4.59224594 7.79636498 2.08767449 4.59771379 9.71960419 3.45044584 2.72893229 13.72848434 4.70469472 4.66060868 13.67464337 3.35035042 2.69989489 11.61428710 0.73732090 2.64681259 5.81645435 4.79026052 4.61669965 11.64649215 2.12865190 4.56375499 5.81011799 3.40153046 2.67468444 7.80556928 6.11693676 2.68512779 9.73665202 10.18260507 4.59158883 7.81239317 7.51640286 4.59629780 9.78859935 8.80488480 2.69527841 13.59553268 10.32574588 4.59614032 13.69386241 8.89961687 2.68749477 11.78115586 6.07879838 2.64979829 5.80054114 10.21667861 4.60199731 11.77101880 7.49304867 4.56411301 5.81887680 8.82874249 4.52504193 16.75740263 8.09882517 2.76374514 15.06809748 5.60910211 0.86112615 14.92832167 2.26556345 2.56442607 4.51308224 5.85847775 0.64602661 4.49053888 2.34030402 2.79034338 14.91662857 0.50767415 0.92039218 15.29015532 8.43909867 2.56329829 4.49602935 0.44513309 0.64858524 4.54746661 7.73813006 6.65869089 14.98483988 5.80801394 4.71735233 14.96870886 2.29033818 6.39394619 4.51780355 5.86212514 4.48054591 4.50218969 2.33937548 6.59919673 14.93628727 0.48090981 4.57459284 15.10097443 8.08010619 6.39539789 4.49593995 0.44333291 4.47923330 4.53139916 7.74258742 0.09233078 15.04105872 1.62045506 7.15386923 4.43595028 6.51504004 1.40460470 4.40060909 1.68844012 2.01965169 15.04550246 1.15180047 0.70102660 15.81528572 7.63681457 7.15393199 4.40434927 1.09514240 1.41136455 4.45173028 7.09022956 7.24883013 15.76376007 5.69254023 3.94031077 15.06859691 1.65162909 3.32377591 4.42465252 6.51077113 5.23908284 4.41120887 1.68758626 5.83968390 15.05768360 1.14066453 3.32202527 4.40733016 1.09705594 5.24037354 4.44246900 7.09178168 3.34432941 19.04274775 7.12626486 3.36080377 17.43503120 7.07117040 6.02351822 17.21069121 7.78603400 2.10902896 17.23878633 4.15838097 4.22207736 17.19439659 9.60436345 1.08102731 16.81537152 6.24224962 3.34181875 20.04527752 7.13958895 4.26879315 17.10985242 5.06223684 -------------------------------------------------------------------------------------------------------- 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 810205. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9190. 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 2348 Maximum index for augmentation-charges 4209 (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) : 0.2102531E+04 (-0.1160327E+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 = 23811.69322089 -Hartree energ DENC = -37987.15713972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13332214 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00612744 eigenvalues EBANDS = -532.23228401 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.53059963 eV energy without entropy = 2102.52447219 energy(sigma->0) = 2102.52855715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2244584E+04 (-0.2154236E+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 = 23811.69322089 -Hartree energ DENC = -37987.15713972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13332214 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01741682 eigenvalues EBANDS = -2776.82708856 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.05291554 eV energy without entropy = -142.07033236 energy(sigma->0) = -142.05872115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3240924E+03 (-0.3208035E+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 = 23811.69322089 -Hartree energ DENC = -37987.15713972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13332214 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02153536 eigenvalues EBANDS = -3100.88052133 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.14530049 eV energy without entropy = -466.12376513 energy(sigma->0) = -466.13812204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1278156E+02 (-0.1273077E+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 = 23811.69322089 -Hartree energ DENC = -37987.15713972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13332214 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02430639 eigenvalues EBANDS = -3113.65930645 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.92685664 eV energy without entropy = -478.90255025 energy(sigma->0) = -478.91875451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4615954E+00 (-0.4613730E+00) number of electron 325.9999878 magnetization augmentation part 12.2163807 magnetization Broyden mixing: rms(total) = 0.42744E+01 rms(broyden)= 0.42711E+01 rms(prec ) = 0.44612E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -37987.15713972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13332214 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02439167 eigenvalues EBANDS = -3114.12081659 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.38845206 eV energy without entropy = -479.36406039 energy(sigma->0) = -479.38032150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.3176473E+02 (-0.1440552E+02) number of electron 325.9999894 magnetization augmentation part 9.4308808 magnetization Broyden mixing: rms(total) = 0.27058E+01 rms(broyden)= 0.27039E+01 rms(prec ) = 0.27648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 0.9077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38392.95151429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45523907 PAW double counting = 19900.84753389 -19231.90086792 entropy T*S EENTRO = 0.01065165 eigenvalues EBANDS = -2696.65986289 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.62372539 eV energy without entropy = -447.63437704 energy(sigma->0) = -447.62727594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6918333E+00 (-0.5726276E+01) number of electron 325.9999884 magnetization augmentation part 9.1192720 magnetization Broyden mixing: rms(total) = 0.13641E+01 rms(broyden)= 0.13623E+01 rms(prec ) = 0.14335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 1.2003 0.7940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38444.36525420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43781154 PAW double counting = 26855.83377743 -26186.89472782 entropy T*S EENTRO = -0.01385546 eigenvalues EBANDS = -2649.88840531 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.31555873 eV energy without entropy = -448.30170327 energy(sigma->0) = -448.31094025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1420891E+01 (-0.8341629E+00) number of electron 325.9999894 magnetization augmentation part 9.0134888 magnetization Broyden mixing: rms(total) = 0.99441E+00 rms(broyden)= 0.99182E+00 rms(prec ) = 0.10724E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0211 1.2827 1.2827 0.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38451.64343984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04617695 PAW double counting = 30825.26083703 -30155.95307620 entropy T*S EENTRO = 0.00420958 eigenvalues EBANDS = -2644.18446992 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.89466729 eV energy without entropy = -446.89887688 energy(sigma->0) = -446.89607049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.4991431E+00 (-0.1301827E+01) number of electron 325.9999886 magnetization augmentation part 9.4230702 magnetization Broyden mixing: rms(total) = 0.55684E+00 rms(broyden)= 0.55242E+00 rms(prec ) = 0.64432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1388 2.2156 0.9622 0.9622 0.4153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38467.18046724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.33987038 PAW double counting = 32884.73900615 -32215.23493384 entropy T*S EENTRO = -0.01378339 eigenvalues EBANDS = -2629.62031129 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.39552414 eV energy without entropy = -446.38174075 energy(sigma->0) = -446.39092968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.3121041E+00 (-0.8892232E-01) number of electron 325.9999898 magnetization augmentation part 9.0912023 magnetization Broyden mixing: rms(total) = 0.60228E+00 rms(broyden)= 0.59808E+00 rms(prec ) = 0.67984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0799 2.2706 1.0459 1.0459 0.6904 0.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38497.27450944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38866985 PAW double counting = 34970.04622029 -34300.78147878 entropy T*S EENTRO = 0.00175942 eigenvalues EBANDS = -2602.03917650 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08342006 eV energy without entropy = -446.08517948 energy(sigma->0) = -446.08400654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.3088272E+00 (-0.3528906E+00) number of electron 325.9999888 magnetization augmentation part 9.2954425 magnetization Broyden mixing: rms(total) = 0.30229E+00 rms(broyden)= 0.29714E+00 rms(prec ) = 0.34726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0661 2.3058 1.3306 0.9470 0.9470 0.5471 0.3194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38502.34037122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66898224 PAW double counting = 35000.54905498 -34331.18820028 entropy T*S EENTRO = -0.05669286 eigenvalues EBANDS = -2596.98246081 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77459285 eV energy without entropy = -445.71789999 energy(sigma->0) = -445.75569523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.7544215E-02 (-0.1013671E+00) number of electron 325.9999893 magnetization augmentation part 9.1536327 magnetization Broyden mixing: rms(total) = 0.22318E+00 rms(broyden)= 0.22105E+00 rms(prec ) = 0.24969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0585 2.2018 1.6921 0.8604 0.8604 0.9440 0.5415 0.3095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38500.89015717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84426863 PAW double counting = 34977.64284423 -34308.25143836 entropy T*S EENTRO = -0.04922837 eigenvalues EBANDS = -2598.63843270 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76704863 eV energy without entropy = -445.71782027 energy(sigma->0) = -445.75063918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.8860491E-02 (-0.6796872E-01) number of electron 325.9999888 magnetization augmentation part 9.2865985 magnetization Broyden mixing: rms(total) = 0.24110E+00 rms(broyden)= 0.23927E+00 rms(prec ) = 0.27767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1132 2.3062 2.3062 0.8688 0.8688 0.8925 0.8925 0.4711 0.2993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38500.61908494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77347770 PAW double counting = 34816.24862824 -34146.77437030 entropy T*S EENTRO = -0.06682645 eigenvalues EBANDS = -2598.91282847 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77590912 eV energy without entropy = -445.70908268 energy(sigma->0) = -445.75363364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.2913165E-01 (-0.2847998E-01) number of electron 325.9999892 magnetization augmentation part 9.2030913 magnetization Broyden mixing: rms(total) = 0.62689E-01 rms(broyden)= 0.59797E-01 rms(prec ) = 0.68003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 2.6942 2.5461 1.0192 0.8490 0.8490 0.9047 0.9047 0.4482 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38500.34338460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87299097 PAW double counting = 34728.45737250 -34058.96834958 entropy T*S EENTRO = -0.07163944 eigenvalues EBANDS = -2599.26886241 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74677748 eV energy without entropy = -445.67513803 energy(sigma->0) = -445.72289766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.6268864E-02 (-0.1562532E-02) number of electron 325.9999892 magnetization augmentation part 9.2125109 magnetization Broyden mixing: rms(total) = 0.49622E-01 rms(broyden)= 0.49532E-01 rms(prec ) = 0.56759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1210 2.7380 2.4900 1.1772 0.9026 0.9026 0.7956 0.7956 0.6475 0.4634 0.2975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38499.94935984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90208801 PAW double counting = 34646.65274196 -33977.12786124 entropy T*S EENTRO = -0.07345459 eigenvalues EBANDS = -2599.73229574 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75304634 eV energy without entropy = -445.67959175 energy(sigma->0) = -445.72856147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.3749869E-03 (-0.4744654E-03) number of electron 325.9999892 magnetization augmentation part 9.2219537 magnetization Broyden mixing: rms(total) = 0.22582E-01 rms(broyden)= 0.22522E-01 rms(prec ) = 0.26252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1164 2.8922 2.4210 1.3285 0.9803 0.9803 0.8578 0.7672 0.7672 0.2973 0.4504 0.5375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38500.27990768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92705134 PAW double counting = 34645.66506705 -33976.14171186 entropy T*S EENTRO = -0.07522969 eigenvalues EBANDS = -2599.42303559 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75267135 eV energy without entropy = -445.67744166 energy(sigma->0) = -445.72759479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1710176E-02 (-0.1715708E-03) number of electron 325.9999891 magnetization augmentation part 9.2281157 magnetization Broyden mixing: rms(total) = 0.14273E-01 rms(broyden)= 0.13984E-01 rms(prec ) = 0.17421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1609 2.9294 2.2464 2.2464 0.9106 0.9106 0.8946 0.8946 0.7509 0.7509 0.2973 0.4543 0.6451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38500.65666402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95579478 PAW double counting = 34648.30090997 -33978.78286086 entropy T*S EENTRO = -0.07725663 eigenvalues EBANDS = -2599.06939987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75438153 eV energy without entropy = -445.67712490 energy(sigma->0) = -445.72862932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2668596E-02 (-0.4992088E-04) number of electron 325.9999891 magnetization augmentation part 9.2229780 magnetization Broyden mixing: rms(total) = 0.42843E-02 rms(broyden)= 0.42245E-02 rms(prec ) = 0.64587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 3.2397 2.4388 2.3971 0.9424 0.9424 1.1173 0.7693 0.7693 0.9364 0.8411 0.2973 0.4537 0.6190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38500.69469494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97610330 PAW double counting = 34656.99335538 -33987.48407302 entropy T*S EENTRO = -0.07659505 eigenvalues EBANDS = -2599.04624090 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75705012 eV energy without entropy = -445.68045508 energy(sigma->0) = -445.73151844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2389090E-02 (-0.5993057E-04) number of electron 325.9999891 magnetization augmentation part 9.2299496 magnetization Broyden mixing: rms(total) = 0.20896E-01 rms(broyden)= 0.20826E-01 rms(prec ) = 0.24357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 3.1895 2.4660 2.4660 0.9860 0.9860 1.0877 1.0877 0.7688 0.7688 0.9008 0.2973 0.4536 0.6374 0.6374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38500.32040095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96492579 PAW double counting = 34643.63587299 -33974.12492300 entropy T*S EENTRO = -0.07766461 eigenvalues EBANDS = -2599.41234453 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75943921 eV energy without entropy = -445.68177461 energy(sigma->0) = -445.73355101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7638970E-03 (-0.3673161E-04) number of electron 325.9999891 magnetization augmentation part 9.2237694 magnetization Broyden mixing: rms(total) = 0.45036E-02 rms(broyden)= 0.41664E-02 rms(prec ) = 0.51039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2185 3.5863 2.4087 2.4087 1.5618 0.9317 0.9317 1.0630 1.0630 0.7761 0.7761 0.2973 0.7793 0.4529 0.6203 0.6203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38500.17820874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96626425 PAW double counting = 34647.33156031 -33977.82194357 entropy T*S EENTRO = -0.07636745 eigenvalues EBANDS = -2599.55660301 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76020311 eV energy without entropy = -445.68383566 energy(sigma->0) = -445.73474730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1554516E-02 (-0.3022751E-04) number of electron 325.9999892 magnetization augmentation part 9.2225799 magnetization Broyden mixing: rms(total) = 0.97784E-02 rms(broyden)= 0.97431E-02 rms(prec ) = 0.11163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 4.5862 2.8335 2.3562 1.9616 1.1460 1.1460 0.9941 0.9941 0.7723 0.7723 0.2973 0.7919 0.7919 0.4532 0.6385 0.5747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38499.87619835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96164835 PAW double counting = 34647.16858595 -33977.65642077 entropy T*S EENTRO = -0.07590495 eigenvalues EBANDS = -2599.85856296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76175763 eV energy without entropy = -445.68585268 energy(sigma->0) = -445.73645598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.5818251E-03 (-0.1564317E-04) number of electron 325.9999891 magnetization augmentation part 9.2265123 magnetization Broyden mixing: rms(total) = 0.42495E-02 rms(broyden)= 0.41425E-02 rms(prec ) = 0.48227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 5.8699 2.9720 2.4710 1.6985 1.3105 1.3105 0.9164 0.9164 0.9552 0.9552 0.2973 0.7512 0.7512 0.4533 0.6638 0.6638 0.6021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38499.80946768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96156473 PAW double counting = 34649.79397501 -33980.28154440 entropy T*S EENTRO = -0.07675681 eigenvalues EBANDS = -2599.92520541 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76233945 eV energy without entropy = -445.68558265 energy(sigma->0) = -445.73675385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.2480671E-03 (-0.6297938E-05) number of electron 325.9999891 magnetization augmentation part 9.2252850 magnetization Broyden mixing: rms(total) = 0.19001E-02 rms(broyden)= 0.18991E-02 rms(prec ) = 0.21081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 6.7606 3.1643 2.3830 2.1555 1.1326 1.1326 1.3076 0.9346 0.9346 0.2973 0.7588 0.7588 0.8694 0.8694 0.7990 0.4532 0.6225 0.6225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38499.80586726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96508041 PAW double counting = 34652.47831172 -33982.96698089 entropy T*S EENTRO = -0.07660780 eigenvalues EBANDS = -2599.93161879 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76258752 eV energy without entropy = -445.68597972 energy(sigma->0) = -445.73705159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.1121524E-03 (-0.2324230E-05) number of electron 325.9999891 magnetization augmentation part 9.2252331 magnetization Broyden mixing: rms(total) = 0.16384E-02 rms(broyden)= 0.16382E-02 rms(prec ) = 0.18696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 6.6907 3.0747 2.2958 2.2958 1.2497 1.0998 1.0998 1.0281 1.0281 0.8824 0.8824 0.2973 0.7537 0.7537 0.7818 0.7818 0.4533 0.6164 0.6164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38499.73700978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96174478 PAW double counting = 34651.45307337 -33981.94157401 entropy T*S EENTRO = -0.07662148 eigenvalues EBANDS = -2599.99740766 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76269967 eV energy without entropy = -445.68607819 energy(sigma->0) = -445.73715918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.3514915E-04 (-0.9541848E-06) number of electron 325.9999891 magnetization augmentation part 9.2246153 magnetization Broyden mixing: rms(total) = 0.11582E-02 rms(broyden)= 0.11377E-02 rms(prec ) = 0.13248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 7.1043 3.0886 2.3429 2.3429 1.6440 0.9838 0.9838 1.1648 1.1648 0.9515 0.9515 0.2973 0.7656 0.7656 0.8453 0.8453 0.4533 0.7561 0.6283 0.6283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38499.71370581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96158812 PAW double counting = 34650.37545489 -33980.86387289 entropy T*S EENTRO = -0.07645995 eigenvalues EBANDS = -2600.02083428 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76273482 eV energy without entropy = -445.68627488 energy(sigma->0) = -445.73724817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.5725874E-04 (-0.4108067E-06) number of electron 325.9999891 magnetization augmentation part 9.2245481 magnetization Broyden mixing: rms(total) = 0.13402E-02 rms(broyden)= 0.13391E-02 rms(prec ) = 0.15401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4606 7.3322 3.0738 2.6160 2.6160 1.5929 1.5929 1.0479 1.0479 0.9265 0.9265 1.0285 1.0285 0.2973 0.7574 0.7574 0.4533 0.8607 0.7351 0.7351 0.6230 0.6230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38499.69102418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96140748 PAW double counting = 34650.22967806 -33980.71786371 entropy T*S EENTRO = -0.07644226 eigenvalues EBANDS = -2600.04364257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76279208 eV energy without entropy = -445.68634982 energy(sigma->0) = -445.73731133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3622674E-04 (-0.2888797E-06) number of electron 325.9999891 magnetization augmentation part 9.2248340 magnetization Broyden mixing: rms(total) = 0.49252E-03 rms(broyden)= 0.48859E-03 rms(prec ) = 0.55827E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 7.4952 3.3288 2.6858 2.5057 1.6321 1.6321 1.4207 1.0630 1.0630 0.9510 0.9510 0.9709 0.9709 0.2973 0.7590 0.7590 0.8032 0.8032 0.4533 0.7463 0.6261 0.6261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38499.66914980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96108942 PAW double counting = 34650.19799158 -33980.68575775 entropy T*S EENTRO = -0.07649243 eigenvalues EBANDS = -2600.06560443 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76282831 eV energy without entropy = -445.68633588 energy(sigma->0) = -445.73733083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1782089E-04 (-0.1630934E-06) number of electron 325.9999891 magnetization augmentation part 9.2250467 magnetization Broyden mixing: rms(total) = 0.36874E-03 rms(broyden)= 0.36054E-03 rms(prec ) = 0.41717E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 7.6410 3.3118 3.1253 2.3361 2.1504 1.1092 1.1092 1.2939 1.2107 1.2107 0.9209 0.9209 1.0195 1.0195 0.2973 0.7576 0.7576 0.4533 0.7849 0.7849 0.7757 0.6263 0.6263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38499.66239275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96125865 PAW double counting = 34650.28008879 -33980.76804072 entropy T*S EENTRO = -0.07654471 eigenvalues EBANDS = -2600.07231049 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76284613 eV energy without entropy = -445.68630142 energy(sigma->0) = -445.73733122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.7412564E-05 (-0.6824626E-07) number of electron 325.9999891 magnetization augmentation part 9.2250467 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69322089 -Hartree energ DENC = -38499.65762144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96147490 PAW double counting = 34650.27060801 -33980.75875769 entropy T*S EENTRO = -0.07653942 eigenvalues EBANDS = -2600.07711299 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76285354 eV energy without entropy = -445.68631412 energy(sigma->0) = -445.73734040 -------------------------------------------------------------------------------------------------------- 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 -89.9126 2 -89.9209 3 -89.9058 4 -89.8925 5 -90.0574 6 -90.0607 7 -89.7734 8 -90.2531 9 -89.7781 10 -90.2454 11 -89.9457 12 -89.8745 13 -89.9120 14 -89.8986 15 -89.9918 16 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-.496E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50872 7.79238 0.68040 0.004068 0.003559 -0.002833 6.51322 9.75499 4.81656 -0.004129 0.004214 0.004046 0.76090 7.78668 2.08855 0.007851 0.000518 0.007884 0.76234 9.71152 3.44467 0.010530 0.006807 0.017436 6.58077 13.72746 4.75176 0.047955 0.030260 0.058020 0.80461 13.63093 3.32354 0.000570 -0.010356 -0.043424 6.51076 11.61691 0.71660 0.015376 0.007438 -0.007886 6.47983 5.81917 4.79223 0.001161 0.000886 0.005022 0.76755 11.61970 2.09850 0.002805 0.000516 0.014715 0.73110 5.80038 3.40011 0.003379 -0.001265 0.000200 2.68809 16.76252 5.60134 0.121765 0.024134 0.002508 6.51163 7.80082 6.12281 0.002509 -0.000709 -0.001610 6.51184 9.73202 10.17485 0.012430 0.004319 -0.009504 0.76363 7.83090 7.52416 0.006456 0.010664 0.002849 0.76922 9.82046 8.80751 -0.000439 0.008665 -0.023416 6.52250 13.60753 10.30477 -0.005620 0.000933 0.021136 0.78067 13.74623 8.91379 0.021509 0.081066 -0.022690 6.52052 11.75452 6.08185 -0.000541 0.013976 -0.009308 6.47996 5.80070 10.21534 0.003124 -0.001087 0.003209 0.77058 11.81721 7.49391 0.005169 -0.005481 -0.001704 0.73395 5.82910 8.83151 0.004091 0.010890 -0.009213 2.67618 7.79344 0.68051 -0.000005 -0.011539 -0.005428 2.67815 9.77213 4.81577 0.005765 -0.012911 0.005246 4.59225 7.79636 2.08767 -0.004041 0.006603 0.013692 4.59771 9.71960 3.45045 -0.005631 0.018893 0.010442 2.72893 13.72848 4.70469 -0.003714 -0.017688 0.032687 4.66061 13.67464 3.35035 0.043425 -0.020226 -0.024177 2.69989 11.61429 0.73732 0.005780 -0.010535 0.000514 2.64681 5.81645 4.79026 -0.000260 0.019438 0.005865 4.61670 11.64649 2.12865 0.025102 -0.003989 -0.015771 4.56375 5.81012 3.40153 -0.000648 -0.004156 -0.000685 2.67468 7.80557 6.11694 0.002315 0.012138 -0.011759 2.68513 9.73665 10.18261 -0.007785 -0.013582 -0.004644 4.59159 7.81239 7.51640 -0.004405 0.003349 0.000785 4.59630 9.78860 8.80488 0.002807 0.014889 -0.012798 2.69528 13.59553 10.32575 0.018841 -0.015809 0.034897 4.59614 13.69386 8.89962 -0.006729 0.011854 -0.001435 2.68749 11.78116 6.07880 -0.005619 -0.040574 0.011803 2.64980 5.80054 10.21668 0.000566 -0.001882 0.004094 4.60200 11.77102 7.49305 -0.000991 0.003668 0.009344 4.56411 5.81888 8.82874 -0.000287 0.000355 -0.005721 4.52504 16.75740 8.09883 -0.016404 0.009654 0.005308 2.76375 15.06810 5.60910 -0.072665 0.180205 0.077650 0.86113 14.92832 2.26556 -0.005224 0.020426 -0.018719 2.56443 4.51308 5.85848 0.003744 0.019369 0.004630 0.64603 4.49054 2.34030 0.004583 0.000493 -0.002896 2.79034 14.91663 0.50767 -0.011525 0.002711 0.026686 0.92039 15.29016 8.43910 0.030223 -0.127241 0.092740 2.56330 4.49603 0.44513 0.003157 -0.001947 0.003861 0.64859 4.54747 7.73813 0.004179 0.004181 -0.001889 6.65869 14.98484 5.80801 0.007166 -0.118326 0.008243 4.71735 14.96871 2.29034 0.019244 0.008318 -0.041815 6.39395 4.51780 5.86213 0.003578 -0.002084 0.002021 4.48055 4.50219 2.33938 0.003190 -0.003675 -0.003513 6.59920 14.93629 0.48091 -0.014827 0.016522 0.023808 4.57459 15.10097 8.08011 -0.081450 0.084455 -0.008011 6.39540 4.49594 0.44333 0.003363 -0.003405 0.002866 4.47923 4.53140 7.74259 0.005459 -0.003965 -0.003353 0.09233 15.04106 1.62046 -0.006908 -0.005541 -0.003424 7.15387 4.43595 6.51504 -0.002076 -0.003051 -0.003553 1.40460 4.40061 1.68844 -0.001384 -0.001817 0.002511 2.01965 15.04550 1.15180 -0.002582 0.011478 0.002810 0.70103 15.81529 7.63681 0.113602 0.060316 -0.163680 7.15393 4.40435 1.09514 -0.001642 -0.003065 -0.003347 1.41136 4.45173 7.09023 -0.002174 0.002301 0.003289 7.24883 15.76376 5.69254 -0.004863 0.100722 -0.053612 3.94031 15.06860 1.65163 0.005339 0.018646 -0.004345 3.32378 4.42465 6.51077 -0.001087 0.005843 -0.004915 5.23908 4.41121 1.68759 -0.001847 -0.003871 0.000961 5.83968 15.05768 1.14066 -0.001307 0.006718 0.001236 3.32203 4.40733 1.09706 -0.001321 -0.003013 -0.002413 5.24037 4.44247 7.09178 -0.000069 -0.003806 0.002642 3.34433 19.04275 7.12626 -0.065401 0.770363 0.030616 3.36080 17.43503 7.07117 -0.115121 0.011249 0.024422 6.02352 17.21069 7.78603 -0.062457 0.071151 -0.035944 2.10903 17.23879 4.15838 -0.137122 0.025008 0.105433 4.22208 17.19440 9.60436 -0.003982 -0.050361 0.078066 1.08103 16.81537 6.24225 -0.014002 -0.170729 0.004601 3.34182 20.04528 7.13959 0.010182 -0.698732 0.005291 4.26879 17.10985 5.06224 0.085923 -0.353741 -0.206649 ----------------------------------------------------------------------------------- total drift: 0.044540 -0.014272 0.092045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7628535405 eV energy without entropy= -445.6863141189 energy(sigma->0) = -445.73734040 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.706 2 0.723 0.929 0.061 1.714 3 0.724 0.925 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.705 0.918 0.168 1.792 6 0.713 0.920 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 0.592 0.887 0.460 1.939 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.724 0.917 0.059 1.700 16 0.716 0.912 0.153 1.782 17 0.707 0.910 0.180 1.797 18 0.727 0.919 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.726 0.911 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.061 1.708 24 0.724 0.924 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.704 0.926 0.185 1.815 27 0.714 0.915 0.153 1.782 28 0.727 0.941 0.059 1.727 29 0.706 0.913 0.148 1.768 30 0.727 0.934 0.059 1.720 31 0.706 0.916 0.149 1.771 32 0.725 0.924 0.057 1.706 33 0.723 0.931 0.062 1.717 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.716 0.915 0.154 1.785 37 0.706 0.910 0.175 1.791 38 0.727 0.916 0.055 1.698 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.629 0.951 0.481 2.061 43 1.239 2.961 0.005 4.205 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.194 48 1.240 2.958 0.008 4.206 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.944 0.010 4.197 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 2.936 0.009 4.193 56 1.237 2.968 0.005 4.211 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 0.142 63 0.140 0.006 0.000 0.146 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 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 0.126 0.006 0.000 0.133 74 1.016 2.052 0.006 3.075 75 1.474 3.749 0.006 5.229 76 1.473 3.750 0.005 5.228 77 1.474 3.749 0.006 5.229 78 1.471 3.744 0.003 5.218 79 1.472 3.732 0.006 5.210 80 1.480 3.712 0.004 5.196 -------------------------------------------------- tot 61.80 110.33 5.03 177.17 total amount of memory used by VASP MPI-rank0 810205. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9190. 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): 763.080 User time (sec): 761.196 System time (sec): 1.884 Elapsed time (sec): 763.202 Maximum memory used (kb): 1587320. Average memory used (kb): N/A Minor page faults: 179535 Major page faults: 0 Voluntary context switches: 8208