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 17:39:03 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 4 2.35 25 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.33 2 2.35 3 2.35 23 2.36 5 0.858 0.542 0.439- 51 1.63 6 2.37 27 2.38 18 2.39 6 0.106 0.539 0.308- 44 1.67 26 2.35 9 2.36 5 2.37 7 0.851 0.459 0.066- 13 2.33 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 0.101 0.459 0.194- 4 2.33 28 2.36 6 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.348 0.664 0.517- 76 1.65 78 1.68 80 1.73 43 1.75 74 1.77 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.33 35 2.35 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 0.813- 33 2.36 13 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 2.38 17 0.102 0.544 0.822- 48 1.57 16 2.38 36 2.38 20 2.41 18 0.851 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.467 0.692- 18 2.38 38 2.39 15 2.39 17 2.41 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 24 2.38 3 2.38 39 2.38 23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.38 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 24 2.36 23 2.36 26 0.358 0.542 0.432- 43 1.64 27 2.34 6 2.35 38 2.37 27 0.608 0.539 0.308- 52 1.67 26 2.34 30 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 31 2.37 10 2.37 32 2.40 30 0.602 0.459 0.195- 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 2.40 33 0.350 0.384 0.940- 28 2.34 35 2.35 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 0.386 0.813- 33 2.35 13 2.35 34 2.36 40 2.38 36 0.351 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.600 0.541 0.822- 56 1.62 36 2.38 16 2.38 40 2.38 38 0.351 0.466 0.561- 26 2.37 23 2.38 40 2.38 20 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 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 2.36 34 2.39 42 0.589 0.661 0.749- 75 1.60 77 1.60 56 1.65 74 1.70 43 0.370 0.595 0.516- 26 1.64 11 1.75 44 0.112 0.589 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 0.123 0.603 0.781- 63 1.03 17 1.57 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.869 0.592 0.535- 66 0.99 5 1.63 52 0.615 0.591 0.212- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.67 56 0.598 0.596 0.747- 37 1.62 42 1.65 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.00 41 1.69 59 0.012 0.594 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.090 0.624 0.703- 48 1.03 64 0.933 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 1.00 73 0.434 0.753 0.661- 79 0.96 74 0.435 0.689 0.657- 42 1.70 11 1.77 75 0.784 0.679 0.718- 42 1.60 76 0.274 0.681 0.380- 11 1.65 77 0.554 0.679 0.889- 42 1.60 78 0.144 0.664 0.574- 11 1.68 79 0.436 0.791 0.658- 73 0.96 80 0.558 0.676 0.465- 11 1.73 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) 0.849337620 0.307613690 0.062953500 0.850027360 0.385108310 0.444450900 0.099244380 0.307418350 0.192734320 0.099423780 0.383394940 0.317894390 0.858297460 0.542032950 0.438532600 0.106236500 0.538519770 0.307668190 0.850566390 0.458531400 0.066036960 0.845542320 0.229692360 0.442147330 0.100596300 0.458823420 0.194094570 0.095354770 0.228971180 0.313773190 0.348080170 0.663791580 0.517317670 0.849657480 0.307963330 0.565024170 0.849786610 0.384122990 0.938828250 0.099628170 0.309114800 0.694081600 0.100376040 0.387706000 0.812700660 0.850782250 0.537236560 0.950823950 0.101605820 0.543824920 0.822188860 0.850827470 0.463944000 0.561722260 0.845543370 0.228975150 0.942608640 0.100365880 0.466730340 0.691750830 0.095715400 0.230053320 0.815004320 0.349176850 0.307693740 0.062928470 0.349201820 0.386333700 0.444663430 0.599234490 0.307729380 0.192585340 0.599823030 0.383626260 0.318524250 0.357946220 0.541643200 0.432071810 0.608200290 0.539365250 0.308218470 0.351726910 0.458460810 0.067903430 0.345420000 0.229640190 0.441927490 0.602365690 0.459383670 0.195448000 0.595543890 0.229331580 0.313862720 0.349085070 0.308339760 0.564437370 0.350209090 0.384377280 0.939520040 0.599192400 0.308416050 0.693551800 0.599638690 0.386381870 0.812767550 0.351137480 0.536795940 0.952565990 0.599576380 0.540680930 0.821506620 0.350588850 0.466098940 0.560760060 0.345772100 0.228951000 0.942707500 0.600184980 0.464742390 0.691497690 0.595561830 0.229681860 0.814710780 0.588965580 0.661194730 0.748979340 0.369516990 0.595076380 0.516360700 0.112085840 0.589331240 0.209098830 0.334679620 0.178232100 0.540658280 0.084320000 0.177278370 0.215935690 0.364343650 0.588783230 0.046923360 0.123159690 0.602965100 0.780581070 0.334492510 0.177488450 0.041081730 0.084601850 0.179484820 0.714031450 0.868803800 0.591528550 0.534986590 0.615153940 0.590983860 0.212004030 0.834404710 0.178351370 0.540954220 0.584683700 0.177718000 0.215838000 0.860918400 0.589631450 0.044706480 0.597892590 0.596253830 0.746575060 0.834583440 0.177490120 0.040910340 0.584535990 0.178870740 0.714453010 0.011735140 0.593822470 0.149535650 0.933520020 0.175115360 0.601191550 0.183242990 0.173712420 0.155804500 0.263840550 0.594077430 0.106020520 0.089836240 0.623958860 0.702781690 0.933491760 0.173849150 0.101035340 0.184110270 0.175700120 0.654271620 0.944257610 0.622709500 0.522896320 0.513956840 0.594857450 0.153081450 0.433753160 0.174693930 0.600795110 0.683611430 0.174119290 0.155728620 0.761668860 0.594683630 0.105165520 0.433419840 0.173965550 0.101226000 0.683799220 0.175338480 0.654418610 0.434489140 0.753227090 0.660875930 0.434756250 0.689267010 0.656552620 0.783763200 0.679441240 0.717535390 0.273720400 0.680812820 0.380279470 0.553663320 0.678527610 0.889209750 0.143511640 0.663865490 0.573999350 0.436308050 0.791077600 0.657805250 0.557862910 0.675706270 0.465466950 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) 0.84933762 0.30761369 0.06295350 0.85002736 0.38510831 0.44445090 0.09924438 0.30741835 0.19273432 0.09942378 0.38339494 0.31789439 0.85829746 0.54203295 0.43853260 0.10623650 0.53851977 0.30766819 0.85056639 0.45853140 0.06603696 0.84554232 0.22969236 0.44214733 0.10059630 0.45882342 0.19409457 0.09535477 0.22897118 0.31377319 0.34808017 0.66379158 0.51731767 0.84965748 0.30796333 0.56502417 0.84978661 0.38412299 0.93882825 0.09962817 0.30911480 0.69408160 0.10037604 0.38770600 0.81270066 0.85078225 0.53723656 0.95082395 0.10160582 0.54382492 0.82218886 0.85082747 0.46394400 0.56172226 0.84554337 0.22897515 0.94260864 0.10036588 0.46673034 0.69175083 0.09571540 0.23005332 0.81500432 0.34917685 0.30769374 0.06292847 0.34920182 0.38633370 0.44466343 0.59923449 0.30772938 0.19258534 0.59982303 0.38362626 0.31852425 0.35794622 0.54164320 0.43207181 0.60820029 0.53936525 0.30821847 0.35172691 0.45846081 0.06790343 0.34542000 0.22964019 0.44192749 0.60236569 0.45938367 0.19544800 0.59554389 0.22933158 0.31386272 0.34908507 0.30833976 0.56443737 0.35020909 0.38437728 0.93952004 0.59919240 0.30841605 0.69355180 0.59963869 0.38638187 0.81276755 0.35113748 0.53679594 0.95256599 0.59957638 0.54068093 0.82150662 0.35058885 0.46609894 0.56076006 0.34577210 0.22895100 0.94270750 0.60018498 0.46474239 0.69149769 0.59556183 0.22968186 0.81471078 0.58896558 0.66119473 0.74897934 0.36951699 0.59507638 0.51636070 0.11208584 0.58933124 0.20909883 0.33467962 0.17823210 0.54065828 0.08432000 0.17727837 0.21593569 0.36434365 0.58878323 0.04692336 0.12315969 0.60296510 0.78058107 0.33449251 0.17748845 0.04108173 0.08460185 0.17948482 0.71403145 0.86880380 0.59152855 0.53498659 0.61515394 0.59098386 0.21200403 0.83440471 0.17835137 0.54095422 0.58468370 0.17771800 0.21583800 0.86091840 0.58963145 0.04470648 0.59789259 0.59625383 0.74657506 0.83458344 0.17749012 0.04091034 0.58453599 0.17887074 0.71445301 0.01173514 0.59382247 0.14953565 0.93352002 0.17511536 0.60119155 0.18324299 0.17371242 0.15580450 0.26384055 0.59407743 0.10602052 0.08983624 0.62395886 0.70278169 0.93349176 0.17384915 0.10103534 0.18411027 0.17570012 0.65427162 0.94425761 0.62270950 0.52289632 0.51395684 0.59485745 0.15308145 0.43375316 0.17469393 0.60079511 0.68361143 0.17411929 0.15572862 0.76166886 0.59468363 0.10516552 0.43341984 0.17396555 0.10122600 0.68379922 0.17533848 0.65441861 0.43448914 0.75322709 0.66087593 0.43475625 0.68926701 0.65655262 0.78376320 0.67944124 0.71753539 0.27372040 0.68081282 0.38027947 0.55366332 0.67852761 0.88920975 0.14351164 0.66386549 0.57399935 0.43630805 0.79107760 0.65780525 0.55786291 0.67570627 0.46546695 position of ions in cartesian coordinates (Angst): 6.50855912 7.79068584 0.68224345 6.51384466 9.75333008 4.81662996 0.76051961 7.78573862 2.08871194 0.76189437 9.70993693 3.44510416 6.57721927 13.72763490 4.75249180 0.81410092 13.63865940 3.33428017 6.51797530 11.61285794 0.71565971 6.47947535 5.81723465 4.79166557 0.77087951 11.62025370 2.10345332 0.73071314 5.79896990 3.40044164 2.66737315 16.81131831 5.60630609 6.51101023 7.79954089 6.12331384 6.51199977 9.72837567 10.17432584 0.76346063 7.82870325 7.52194276 0.76919163 9.81911970 8.80744835 6.51962946 13.60616057 10.30432636 0.77861556 13.77301869 8.91027444 6.51997599 11.74993853 6.08753018 6.47948340 5.79907044 10.21529491 0.76911378 11.82050594 7.49668360 0.73347668 5.82637639 8.83241372 2.67577712 7.79271320 0.68197219 2.67596847 9.78436455 4.81893320 4.59199382 7.79361582 2.08709740 4.59650386 9.71579539 3.45193011 2.74297768 13.71776401 4.68247454 4.66069964 13.66007219 3.34024370 2.69531848 11.61107017 0.73588713 2.64698800 5.81591338 4.78928311 4.61598852 11.63444270 2.11812079 4.56371238 5.80809746 3.40141190 2.67507380 7.80907443 6.11695453 2.68368728 9.73481587 10.18182295 4.59167128 7.81100657 7.51620118 4.59509125 9.78558452 8.80817326 2.69080162 13.59500134 10.32320530 4.59461376 13.69339337 8.90288083 2.68659742 11.80451497 6.07710257 2.64968618 5.79845882 10.21636628 4.59927752 11.77015872 7.49394026 4.56384986 5.81696872 8.82923255 4.51330214 16.74554997 8.11688384 2.83164565 15.07102342 5.59593516 0.85892500 14.92552085 2.26605839 2.56468340 4.51394181 5.85925435 0.64615259 4.48978745 2.34015122 2.79200182 14.91164184 0.50852065 0.94378502 15.27081472 8.45936001 2.56324955 4.49510798 0.44521339 0.64831244 4.54566845 7.73814447 6.65773040 14.98117036 5.79778877 4.71398616 14.96737544 2.29754279 6.39412673 4.51696247 5.86246153 4.48048966 4.50092161 2.33909252 6.59730379 14.93312403 0.48449575 4.58171071 15.10084375 8.09082803 6.39549636 4.49515028 0.44335599 4.47935774 4.53011614 7.74271303 0.08992755 15.03926664 1.62055672 7.15365727 4.43500663 6.51526914 1.40420936 4.39947549 1.68849388 2.02183652 15.04572381 1.14897194 0.68842409 15.80250688 7.61622790 7.15344071 4.40293834 1.09494625 1.41085541 4.44981638 7.09051166 7.23594049 15.77086534 5.66676337 3.93850266 15.06547875 1.65898347 3.32389384 4.42433341 6.51097281 5.23858275 4.40977996 1.68767154 5.83674464 15.06107655 1.13970608 3.32133958 4.40588631 1.09701248 5.24002180 4.44065741 7.09210463 3.32953373 19.07637993 7.16208428 3.33158062 17.45651415 7.11523145 6.00605578 17.20766473 7.77611758 2.09754680 17.24240164 4.12118749 4.24277739 17.18452596 9.63659726 1.09974405 16.81319017 6.22058020 3.34347222 20.03498951 7.12880652 4.27495927 17.11307214 5.04438636 -------------------------------------------------------------------------------------------------------- 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 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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 2351 Maximum index for augmentation-charges 4215 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2094035E+04 (-0.1161106E+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 = 23768.60608838 -Hartree energ DENC = -37944.71335215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02403676 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00844375 eigenvalues EBANDS = -539.97734854 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2094.03522108 eV energy without entropy = 2094.02677733 energy(sigma->0) = 2094.03240650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.2237169E+04 (-0.2146492E+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 = 23768.60608838 -Hartree energ DENC = -37944.71335215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02403676 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01217974 eigenvalues EBANDS = -2777.15045630 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -143.13415069 eV energy without entropy = -143.14633043 energy(sigma->0) = -143.13821060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.3226907E+03 (-0.3193899E+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 = 23768.60608838 -Hartree energ DENC = -37944.71335215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02403676 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02003081 eigenvalues EBANDS = -3099.80890984 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.82481477 eV energy without entropy = -465.80478396 energy(sigma->0) = -465.81813784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1286540E+02 (-0.1281311E+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 = 23768.60608838 -Hartree energ DENC = -37944.71335215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02403676 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02202303 eigenvalues EBANDS = -3112.67231875 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.69021591 eV energy without entropy = -478.66819288 energy(sigma->0) = -478.68287490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.4672864E+00 (-0.4670785E+00) number of electron 326.0000083 magnetization augmentation part 12.2081700 magnetization Broyden mixing: rms(total) = 0.42703E+01 rms(broyden)= 0.42669E+01 rms(prec ) = 0.44565E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -37944.71335215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02403676 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02208275 eigenvalues EBANDS = -3113.13954544 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.15750232 eV energy without entropy = -479.13541957 energy(sigma->0) = -479.15014140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3175794E+02 (-0.1443398E+02) number of electron 326.0000071 magnetization augmentation part 9.4368791 magnetization Broyden mixing: rms(total) = 0.27078E+01 rms(broyden)= 0.27059E+01 rms(prec ) = 0.27678E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9070 0.9070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38351.48419376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.32745319 PAW double counting = 19889.56017272 -19220.60579022 entropy T*S EENTRO = 0.01725944 eigenvalues EBANDS = -2694.70242131 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.39955736 eV energy without entropy = -447.41681680 energy(sigma->0) = -447.40531051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.8120652E+00 (-0.6158831E+01) number of electron 326.0000078 magnetization augmentation part 9.1078811 magnetization Broyden mixing: rms(total) = 0.13674E+01 rms(broyden)= 0.13656E+01 rms(prec ) = 0.14363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9928 1.1921 0.7935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38404.87213413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34687433 PAW double counting = 26828.80588797 -26159.87996804 entropy T*S EENTRO = -0.01451940 eigenvalues EBANDS = -2646.08572589 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.21162256 eV energy without entropy = -448.19710316 energy(sigma->0) = -448.20678276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.1608880E+01 (-0.8585372E+00) number of electron 326.0000070 magnetization augmentation part 9.0091105 magnetization Broyden mixing: rms(total) = 0.10016E+01 rms(broyden)= 0.99912E+00 rms(prec ) = 0.10817E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0179 1.2790 1.2790 0.4956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38411.19547626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.88854614 PAW double counting = 30744.47984049 -30075.16229538 entropy T*S EENTRO = 0.00703419 eigenvalues EBANDS = -2641.10835387 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.60274210 eV energy without entropy = -446.60977629 energy(sigma->0) = -446.60508683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2648133E+00 (-0.1616734E+01) number of electron 326.0000078 magnetization augmentation part 9.4170974 magnetization Broyden mixing: rms(total) = 0.55576E+00 rms(broyden)= 0.55157E+00 rms(prec ) = 0.64326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1371 2.2130 0.9603 0.9603 0.4146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38427.78659695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.16825425 PAW double counting = 32775.15925814 -32105.64408580 entropy T*S EENTRO = -0.01370690 eigenvalues EBANDS = -2625.70901407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.33792876 eV energy without entropy = -446.32422185 energy(sigma->0) = -446.33335979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) : 0.5837082E+00 (-0.8766247E-01) number of electron 326.0000072 magnetization augmentation part 9.1231531 magnetization Broyden mixing: rms(total) = 0.51286E+00 rms(broyden)= 0.50918E+00 rms(prec ) = 0.57636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0911 2.2816 1.0454 1.0454 0.7249 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38458.70105966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23886023 PAW double counting = 34871.93919120 -34202.65994397 entropy T*S EENTRO = -0.01968613 eigenvalues EBANDS = -2597.03954485 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75422059 eV energy without entropy = -445.73453446 energy(sigma->0) = -445.74765855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1038133E+00 (-0.3181695E+00) number of electron 326.0000077 magnetization augmentation part 9.3171252 magnetization Broyden mixing: rms(total) = 0.39817E+00 rms(broyden)= 0.39401E+00 rms(prec ) = 0.46006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0533 2.3225 1.2575 0.9517 0.9517 0.5186 0.3175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38464.36386666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59691023 PAW double counting = 34947.95941786 -34278.60269172 entropy T*S EENTRO = -0.02524305 eigenvalues EBANDS = -2591.70289652 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65040727 eV energy without entropy = -445.62516422 energy(sigma->0) = -445.64199292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.6769153E-01 (-0.1545881E+00) number of electron 326.0000073 magnetization augmentation part 9.1471467 magnetization Broyden mixing: rms(total) = 0.23886E+00 rms(broyden)= 0.23578E+00 rms(prec ) = 0.26620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0585 2.2330 1.6846 0.9533 0.8562 0.8562 0.5213 0.3051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38462.74572893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77192074 PAW double counting = 34947.41447096 -34278.03938506 entropy T*S EENTRO = -0.05010582 eigenvalues EBANDS = -2593.42185022 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58271574 eV energy without entropy = -445.53260993 energy(sigma->0) = -445.56601380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1993555E-01 (-0.8599153E-01) number of electron 326.0000077 magnetization augmentation part 9.2903889 magnetization Broyden mixing: rms(total) = 0.27437E+00 rms(broyden)= 0.27259E+00 rms(prec ) = 0.31725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1271 2.3924 2.3924 0.8968 0.8968 0.8479 0.8479 0.4521 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38462.34989364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68437464 PAW double counting = 34773.94946229 -34104.48003649 entropy T*S EENTRO = -0.05757137 eigenvalues EBANDS = -2593.83694931 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60265129 eV energy without entropy = -445.54507993 energy(sigma->0) = -445.58346084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.4364032E-01 (-0.2865397E-01) number of electron 326.0000075 magnetization augmentation part 9.2106390 magnetization Broyden mixing: rms(total) = 0.38326E-01 rms(broyden)= 0.33415E-01 rms(prec ) = 0.38115E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 2.6735 2.4710 1.1051 0.8371 0.8371 0.8999 0.8999 0.4424 0.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38461.57864654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76588128 PAW double counting = 34656.81341733 -33987.31560213 entropy T*S EENTRO = -0.07578575 eigenvalues EBANDS = -2594.65623775 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55901097 eV energy without entropy = -445.48322522 energy(sigma->0) = -445.53374906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1123974E-01 (-0.2463335E-02) number of electron 326.0000074 magnetization augmentation part 9.2010924 magnetization Broyden mixing: rms(total) = 0.88086E-01 rms(broyden)= 0.87697E-01 rms(prec ) = 0.10054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1246 2.7089 2.5078 1.1646 0.8899 0.8899 0.8309 0.8309 0.6807 0.4526 0.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38461.20045850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80294276 PAW double counting = 34614.53968611 -33945.01682232 entropy T*S EENTRO = -0.07093399 eigenvalues EBANDS = -2595.11262735 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57025072 eV energy without entropy = -445.49931672 energy(sigma->0) = -445.54660605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.3825354E-02 (-0.1429966E-02) number of electron 326.0000075 magnetization augmentation part 9.2213944 magnetization Broyden mixing: rms(total) = 0.17536E-01 rms(broyden)= 0.17029E-01 rms(prec ) = 0.20136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 2.8910 2.4118 1.2447 0.9941 0.9941 0.9272 0.7383 0.7383 0.6223 0.4462 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38461.56612656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82134501 PAW double counting = 34601.57447151 -33932.05003781 entropy T*S EENTRO = -0.07658341 eigenvalues EBANDS = -2594.75745669 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56642536 eV energy without entropy = -445.48984195 energy(sigma->0) = -445.54089756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2074688E-02 (-0.2308789E-03) number of electron 326.0000075 magnetization augmentation part 9.2225362 magnetization Broyden mixing: rms(total) = 0.72000E-02 rms(broyden)= 0.69299E-02 rms(prec ) = 0.99538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1609 2.9698 2.2274 2.2274 0.8733 0.8733 0.9060 0.9060 0.8135 0.8135 0.5817 0.4489 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38461.86981901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85234673 PAW double counting = 34601.60112897 -33932.08141045 entropy T*S EENTRO = -0.07753441 eigenvalues EBANDS = -2594.48117447 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56850005 eV energy without entropy = -445.49096564 energy(sigma->0) = -445.54265525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2593620E-02 (-0.5054572E-04) number of electron 326.0000075 magnetization augmentation part 9.2233389 magnetization Broyden mixing: rms(total) = 0.10809E-01 rms(broyden)= 0.10771E-01 rms(prec ) = 0.13309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1989 3.0258 2.5774 2.1743 0.9755 0.9755 1.0895 1.0895 0.7870 0.7870 0.7773 0.5887 0.4488 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38461.87095508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86721469 PAW double counting = 34606.44502943 -33936.93292682 entropy T*S EENTRO = -0.07797768 eigenvalues EBANDS = -2594.48944080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57109367 eV energy without entropy = -445.49311599 energy(sigma->0) = -445.54510111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.2150085E-02 (-0.6708976E-04) number of electron 326.0000075 magnetization augmentation part 9.2263619 magnetization Broyden mixing: rms(total) = 0.15579E-01 rms(broyden)= 0.15568E-01 rms(prec ) = 0.18453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2022 3.3446 2.3331 2.3331 1.2372 1.2372 0.9257 0.9257 0.8008 0.8008 0.2897 0.8205 0.7570 0.4490 0.5759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38461.36285783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85069295 PAW double counting = 34591.69284583 -33922.18024113 entropy T*S EENTRO = -0.07809154 eigenvalues EBANDS = -2594.98355462 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57324376 eV energy without entropy = -445.49515221 energy(sigma->0) = -445.54721324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1473299E-02 (-0.1162512E-03) number of electron 326.0000075 magnetization augmentation part 9.2170481 magnetization Broyden mixing: rms(total) = 0.20703E-01 rms(broyden)= 0.20514E-01 rms(prec ) = 0.23588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2674 3.8327 2.5695 2.0563 2.0563 0.9831 0.9831 1.0425 1.0425 0.7824 0.7824 0.7782 0.7782 0.2897 0.4487 0.5852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38461.19412702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85929056 PAW double counting = 34595.70970543 -33926.19823096 entropy T*S EENTRO = -0.07630232 eigenvalues EBANDS = -2595.16301534 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57471706 eV energy without entropy = -445.49841473 energy(sigma->0) = -445.54928295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1109062E-02 (-0.9209571E-04) number of electron 326.0000075 magnetization augmentation part 9.2259159 magnetization Broyden mixing: rms(total) = 0.11206E-01 rms(broyden)= 0.11033E-01 rms(prec ) = 0.12881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 3.9955 2.9837 2.4532 1.3535 1.3535 1.2747 0.9336 0.9336 0.8035 0.8035 0.8745 0.8745 0.2897 0.4486 0.6062 0.6062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38460.98600943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85295260 PAW double counting = 34596.39410850 -33926.87914779 entropy T*S EENTRO = -0.07776658 eigenvalues EBANDS = -2595.36792599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57582612 eV energy without entropy = -445.49805954 energy(sigma->0) = -445.54990392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4945880E-03 (-0.2301878E-04) number of electron 326.0000075 magnetization augmentation part 9.2236129 magnetization Broyden mixing: rms(total) = 0.58985E-02 rms(broyden)= 0.58969E-02 rms(prec ) = 0.66748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 4.9324 3.0357 2.4388 1.5387 1.5387 0.9212 0.9212 1.0765 0.9378 0.9378 0.7768 0.7768 0.2897 0.4486 0.6522 0.6522 0.5795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38461.03454035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86161827 PAW double counting = 34604.33991377 -33934.82782301 entropy T*S EENTRO = -0.07760912 eigenvalues EBANDS = -2595.32584285 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57632070 eV energy without entropy = -445.49871158 energy(sigma->0) = -445.55045100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.2814301E-03 (-0.7225214E-05) number of electron 326.0000075 magnetization augmentation part 9.2229375 magnetization Broyden mixing: rms(total) = 0.58821E-02 rms(broyden)= 0.58818E-02 rms(prec ) = 0.66656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 5.9488 3.1615 2.3402 2.1108 1.0637 1.0637 1.0852 1.0852 0.9054 0.9054 0.8067 0.8067 0.2897 0.4486 0.8313 0.7765 0.6050 0.6050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38460.94491157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85974121 PAW double counting = 34603.83999100 -33934.32829715 entropy T*S EENTRO = -0.07763126 eigenvalues EBANDS = -2595.41345694 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57660214 eV energy without entropy = -445.49897087 energy(sigma->0) = -445.55072505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1578680E-03 (-0.1098321E-04) number of electron 326.0000075 magnetization augmentation part 9.2220693 magnetization Broyden mixing: rms(total) = 0.15422E-02 rms(broyden)= 0.14427E-02 rms(prec ) = 0.16758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 6.6269 3.0385 2.2173 2.2173 1.5303 1.0242 1.0242 0.9216 0.9216 1.0096 1.0096 0.7899 0.7899 0.2897 0.7499 0.7499 0.4486 0.5866 0.5866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38460.77696641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85292114 PAW double counting = 34601.16452180 -33931.65120909 entropy T*S EENTRO = -0.07732613 eigenvalues EBANDS = -2595.57666390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57676000 eV energy without entropy = -445.49943388 energy(sigma->0) = -445.55098463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.5930808E-04 (-0.1520445E-05) number of electron 326.0000075 magnetization augmentation part 9.2221307 magnetization Broyden mixing: rms(total) = 0.80843E-03 rms(broyden)= 0.80660E-03 rms(prec ) = 0.93617E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 6.9120 2.9824 2.3709 2.3709 1.0288 1.0288 1.2621 1.2621 0.9448 0.9448 0.9943 0.9943 0.8002 0.8002 0.2897 0.4486 0.8079 0.5949 0.6305 0.6305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38460.78864738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85478227 PAW double counting = 34600.62935812 -33931.11642997 entropy T*S EENTRO = -0.07735600 eigenvalues EBANDS = -2595.56648894 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57681931 eV energy without entropy = -445.49946331 energy(sigma->0) = -445.55103398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.7351801E-04 (-0.7450768E-06) number of electron 326.0000075 magnetization augmentation part 9.2214938 magnetization Broyden mixing: rms(total) = 0.26643E-02 rms(broyden)= 0.26587E-02 rms(prec ) = 0.30760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 7.2828 3.0410 2.4583 2.4583 1.4851 1.4851 1.0123 1.0123 1.1742 0.9318 0.9318 0.2897 0.9099 0.9099 0.7944 0.7944 0.7685 0.7685 0.4486 0.5895 0.5895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38460.75539827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85473759 PAW double counting = 34601.04067368 -33931.52729203 entropy T*S EENTRO = -0.07725092 eigenvalues EBANDS = -2595.60032547 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57689283 eV energy without entropy = -445.49964191 energy(sigma->0) = -445.55114252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.3719012E-04 (-0.5001703E-06) number of electron 326.0000075 magnetization augmentation part 9.2221228 magnetization Broyden mixing: rms(total) = 0.50501E-03 rms(broyden)= 0.48254E-03 rms(prec ) = 0.55747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 7.5613 3.1671 2.8418 2.5416 1.8078 1.8078 1.0572 1.0572 0.9723 0.9723 1.0187 1.0187 0.2897 0.8644 0.8644 0.7972 0.7972 0.4486 0.7461 0.7461 0.5907 0.5907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38460.73160644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85401779 PAW double counting = 34600.82464219 -33931.31072495 entropy T*S EENTRO = -0.07735556 eigenvalues EBANDS = -2595.62386562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57693002 eV energy without entropy = -445.49957446 energy(sigma->0) = -445.55114483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3199681E-04 (-0.3385964E-06) number of electron 326.0000075 magnetization augmentation part 9.2224528 magnetization Broyden mixing: rms(total) = 0.67044E-03 rms(broyden)= 0.66047E-03 rms(prec ) = 0.75887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 7.6558 3.5293 2.7790 2.3119 2.0950 1.4626 1.0939 1.0939 1.0480 1.0480 0.2897 1.0686 0.9082 0.9082 0.9287 0.9287 0.7920 0.7920 0.4486 0.7453 0.7453 0.5910 0.5910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38460.70565020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85335512 PAW double counting = 34600.39253156 -33930.87842495 entropy T*S EENTRO = -0.07741223 eigenvalues EBANDS = -2595.64932390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57696202 eV energy without entropy = -445.49954979 energy(sigma->0) = -445.55115794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7470469E-05 (-0.8563029E-07) number of electron 326.0000075 magnetization augmentation part 9.2224528 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23768.60608838 -Hartree energ DENC = -38460.69868958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85352787 PAW double counting = 34600.64895368 -33931.13508169 entropy T*S EENTRO = -0.07738118 eigenvalues EBANDS = -2595.65626117 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57696949 eV energy without entropy = -445.49958831 energy(sigma->0) = -445.55117576 -------------------------------------------------------------------------------------------------------- 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 -89.8969 2 -89.9000 3 -89.8882 4 -89.8671 5 -90.0489 6 -90.0410 7 -89.7535 8 -90.2353 9 -89.7536 10 -90.2275 11 -90.0240 12 -89.8541 13 -89.8915 14 -89.8762 15 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-.812E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50856 7.79069 0.68224 0.007953 -0.003109 -0.026620 6.51384 9.75333 4.81663 -0.021963 0.012167 0.008693 0.76052 7.78574 2.08871 0.014225 -0.004884 0.025205 0.76189 9.70994 3.44510 0.025313 0.014916 0.019899 6.57722 13.72763 4.75249 0.045861 -0.281122 -0.138949 0.81410 13.63866 3.33428 -0.166525 -0.103057 -0.183087 6.51798 11.61286 0.71566 -0.005767 0.014801 -0.025998 6.47948 5.81723 4.79167 0.001263 0.016326 0.016735 0.77088 11.62025 2.10345 -0.025459 0.039264 0.049702 0.73071 5.79897 3.40044 0.008306 0.009271 -0.005206 2.66737 16.81132 5.60631 1.466972 -0.849480 -0.583705 6.51101 7.79954 6.12331 0.004450 -0.007542 -0.021793 6.51200 9.72838 10.17433 0.032492 0.016275 -0.005464 0.76346 7.82870 7.52194 0.013942 0.017044 0.034703 0.76919 9.81912 8.80745 0.000335 0.004347 -0.050008 6.51963 13.60616 10.30433 0.032565 -0.002210 0.080903 0.77862 13.77302 8.91027 -0.137038 -1.786330 0.546311 6.51998 11.74994 6.08753 -0.004461 0.064494 -0.061516 6.47948 5.79907 10.21529 0.005741 0.013283 0.008887 0.76911 11.82051 7.49668 0.024108 0.079763 0.035716 0.73348 5.82638 8.83241 0.008384 0.034793 -0.028621 2.67578 7.79271 0.68197 -0.002911 -0.024148 -0.032962 2.67597 9.78436 4.81893 0.020838 -0.038733 0.034023 4.59199 7.79362 2.08710 -0.008484 0.013486 0.038384 4.59650 9.71580 3.45193 -0.013830 0.029104 0.009330 2.74298 13.71776 4.68247 0.013404 0.728755 0.565322 4.66070 13.66007 3.34024 0.186600 -0.020498 -0.077054 2.69532 11.61107 0.73589 0.024361 0.007813 -0.036027 2.64699 5.81591 4.78928 0.000812 0.046844 0.029550 4.61599 11.63444 2.11812 0.063505 0.021866 -0.005557 4.56371 5.80810 3.40141 -0.001047 0.003756 -0.003490 2.67507 7.80907 6.11695 0.001243 0.023178 -0.051641 2.68369 9.73482 10.18182 -0.018585 -0.027498 0.014149 4.59167 7.81101 7.51620 -0.013231 -0.001946 0.018793 4.59509 9.78558 8.80817 -0.003186 0.029612 -0.052923 2.69080 13.59500 10.32321 0.026862 -0.092065 0.101763 4.59461 13.69339 8.90288 -0.026538 -0.129500 0.019223 2.68660 11.80451 6.07710 -0.024922 -0.257730 0.042044 2.64969 5.79846 10.21637 -0.001752 0.026193 0.014885 4.59928 11.77016 7.49394 0.002170 0.016755 0.030623 4.56385 5.81697 8.82923 0.000955 0.015057 -0.015856 4.51330 16.74555 8.11688 -0.196744 0.536767 -0.066556 2.83165 15.07102 5.59594 -0.427124 0.345821 -0.145087 0.85893 14.92552 2.26606 0.013900 0.067452 -0.035952 2.56468 4.51394 5.85925 -0.007746 0.014653 -0.005243 0.64615 4.48979 2.34015 -0.009757 -0.008650 0.004657 2.79200 14.91164 0.50852 0.013235 0.032422 0.009133 0.94379 15.27081 8.45936 -0.313383 2.483838 -2.085750 2.56325 4.49511 0.44521 -0.009670 -0.018494 0.000596 0.64831 4.54567 7.73814 -0.005867 -0.004487 0.005745 6.65773 14.98117 5.79779 0.193213 0.324842 0.223274 4.71399 14.96738 2.29754 0.043040 -0.010434 -0.060540 6.39413 4.51696 5.86246 -0.007801 -0.012882 -0.003942 4.48049 4.50092 2.33909 -0.009810 -0.018455 0.001617 6.59730 14.93312 0.48450 -0.008374 0.018809 -0.006527 4.58171 15.10084 8.09083 -0.111822 -0.039862 -0.046887 6.39550 4.49515 0.44336 -0.012138 -0.019960 0.000502 4.47936 4.53012 7.74271 -0.005049 -0.013892 0.003931 0.08993 15.03927 1.62056 -0.001565 -0.033291 0.021840 7.15366 4.43501 6.51527 0.007354 -0.002422 0.003701 1.40421 4.39948 1.68849 0.009971 -0.000837 -0.005553 2.02184 15.04572 1.14897 -0.040628 0.014417 0.039919 0.68842 15.80251 7.61623 0.591717 -0.706543 1.297506 7.15344 4.40294 1.09495 0.011409 -0.002286 0.006620 1.41086 4.44982 7.09051 0.006417 0.005414 -0.002250 7.23594 15.77087 5.66676 -0.192660 -0.083795 -0.049411 3.93850 15.06548 1.65898 -0.008136 0.035614 -0.026066 3.32389 4.42433 6.51097 0.007304 0.009099 0.001600 5.23858 4.40978 1.68767 0.010388 -0.005192 -0.009290 5.83674 15.06108 1.13971 -0.017945 0.001328 0.025020 3.32134 4.40589 1.09701 0.012007 -0.003217 0.007607 5.24002 4.44066 7.09210 0.011000 -0.002357 -0.004725 3.32953 19.07638 7.16208 -0.052950 -0.712026 0.045264 3.33158 17.45651 7.11523 0.036841 -0.398979 -0.354728 6.00606 17.20766 7.77612 -0.052736 0.059581 -0.011203 2.09755 17.24240 4.12119 0.028076 -0.010263 0.667286 4.24278 17.18453 9.63660 0.024267 -0.148355 -0.135101 1.09974 16.81319 6.22058 -0.648973 -0.169991 0.223740 3.34347 20.03499 7.12881 0.007712 0.959469 -0.006898 4.27496 17.11307 5.04439 -0.443935 -0.152162 0.133783 ----------------------------------------------------------------------------------- total drift: 0.048820 0.010344 0.073735 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5769694866 eV energy without entropy= -445.4995883096 energy(sigma->0) = -445.55117576 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.929 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.934 0.063 1.720 5 0.706 0.920 0.172 1.798 6 0.713 0.920 0.154 1.787 7 0.727 0.939 0.059 1.725 8 0.707 0.915 0.148 1.769 9 0.727 0.937 0.059 1.723 10 0.706 0.916 0.149 1.771 11 0.588 0.861 0.436 1.884 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.718 14 0.726 0.921 0.056 1.703 15 0.724 0.916 0.059 1.699 16 0.717 0.911 0.153 1.781 17 0.711 0.935 0.205 1.850 18 0.727 0.918 0.055 1.700 19 0.706 0.917 0.149 1.773 20 0.727 0.908 0.053 1.688 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.724 0.922 0.060 1.705 24 0.724 0.925 0.057 1.706 25 0.723 0.932 0.062 1.718 26 0.705 0.925 0.179 1.809 27 0.715 0.918 0.154 1.786 28 0.727 0.942 0.059 1.728 29 0.706 0.913 0.148 1.767 30 0.727 0.935 0.059 1.721 31 0.707 0.916 0.149 1.771 32 0.725 0.923 0.056 1.704 33 0.723 0.932 0.062 1.718 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.717 0.915 0.154 1.786 37 0.707 0.912 0.177 1.796 38 0.728 0.916 0.055 1.699 39 0.706 0.917 0.149 1.773 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.628 0.946 0.476 2.050 43 1.241 2.933 0.005 4.179 44 1.247 2.939 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 2.939 0.009 4.195 48 1.243 2.955 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 2.947 0.010 4.200 52 1.248 2.937 0.009 4.194 53 1.247 2.932 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.937 0.009 4.193 56 1.238 2.973 0.005 4.216 57 1.247 2.933 0.009 4.189 58 1.247 2.933 0.009 4.189 59 0.136 0.006 0.000 0.142 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 0.128 0.005 0.000 0.133 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.142 0.006 0.000 0.148 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.008 0.001 0.145 74 1.015 2.042 0.006 3.063 75 1.474 3.749 0.006 5.229 76 1.474 3.741 0.005 5.220 77 1.474 3.746 0.006 5.226 78 1.471 3.754 0.004 5.228 79 1.471 3.753 0.007 5.231 80 1.479 3.707 0.004 5.190 -------------------------------------------------- tot 61.80 110.31 5.03 177.15 total amount of memory used by VASP MPI-rank0 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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): 763.762 User time (sec): 761.979 System time (sec): 1.784 Elapsed time (sec): 763.808 Maximum memory used (kb): 1580860. Average memory used (kb): N/A Minor page faults: 174439 Major page faults: 0 Voluntary context switches: 8105