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 10:54:38 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 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.859 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.538 0.306- 44 1.68 26 2.35 5 2.35 9 2.35 7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.337 0.659 0.521- 76 1.61 78 1.65 43 1.69 74 1.74 80 2.02 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.851 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.37 17 0.102 0.540 0.825- 48 1.69 16 2.35 36 2.36 20 2.38 18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 18 2.37 38 2.38 17 2.38 15 2.38 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 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 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.39 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.351 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.38 27 0.607 0.541 0.312- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.952- 47 1.68 28 2.35 17 2.36 37 2.37 37 0.600 0.541 0.822- 56 1.64 36 2.37 16 2.37 40 2.39 38 0.351 0.463 0.562- 23 2.36 40 2.37 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- 38 2.37 35 2.38 18 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.601 0.660 0.745- 75 1.59 77 1.59 56 1.63 74 1.72 43 0.341 0.592 0.524- 26 1.67 11 1.69 44 0.113 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.02 36 1.68 48 0.114 0.603 0.774- 63 0.95 17 1.69 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 0.865 0.593 0.535- 66 0.99 5 1.66 52 0.616 0.591 0.210- 67 1.02 27 1.68 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 0.862 0.590 0.044- 70 1.02 16 1.68 56 0.594 0.596 0.742- 42 1.63 37 1.64 57 0.834 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.02 63 0.082 0.627 0.710- 48 0.95 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.950 0.621 0.531- 51 0.99 67 0.514 0.595 0.150- 52 1.02 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.442 0.750 0.648- 79 0.93 74 0.454 0.687 0.643- 42 1.72 11 1.74 75 0.797 0.679 0.721- 42 1.59 76 0.295 0.680 0.384- 11 1.61 77 0.544 0.681 0.878- 42 1.59 78 0.137 0.665 0.576- 11 1.65 79 0.435 0.787 0.661- 73 0.93 80 0.569 0.694 0.482- 11 2.02 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) 0.849120610 0.307706630 0.062752470 0.849720750 0.385292480 0.444435230 0.099038030 0.307463910 0.192436200 0.099218900 0.383477370 0.317622310 0.859169150 0.542202720 0.437355570 0.102813080 0.537575130 0.305977840 0.847300480 0.459014410 0.066420890 0.845474230 0.229795250 0.442069190 0.099287900 0.458546180 0.192090730 0.095272150 0.229041560 0.313896270 0.337465290 0.659119730 0.521388760 0.849663490 0.308079020 0.565000790 0.849315750 0.384411500 0.939025960 0.099328500 0.309149770 0.694307650 0.100286660 0.387617370 0.812839750 0.851464210 0.537283690 0.949595600 0.101727510 0.539992960 0.824645100 0.851053310 0.464269380 0.560877510 0.845503330 0.229031500 0.942490350 0.100531420 0.465746230 0.690615820 0.095622840 0.230152760 0.815027080 0.349150690 0.307725350 0.062889440 0.349847930 0.384710320 0.443534200 0.599202500 0.307905650 0.192374670 0.600257120 0.384002060 0.317808480 0.350954490 0.539317550 0.433224850 0.606759960 0.540982020 0.312062010 0.353140720 0.458805100 0.068325640 0.345219080 0.229468380 0.441912540 0.601456000 0.460799530 0.198568800 0.595411260 0.229411420 0.314065930 0.348739470 0.307723910 0.564897810 0.350811850 0.384502400 0.939561020 0.599131760 0.308450940 0.693293510 0.599966430 0.386536780 0.812135800 0.352341960 0.536966850 0.951788290 0.600180340 0.540680720 0.821734320 0.351070700 0.463120860 0.561719480 0.345604270 0.229045060 0.942630640 0.601072290 0.464765530 0.690865560 0.595475050 0.229788580 0.814854750 0.601460690 0.660293340 0.744868790 0.341324410 0.592351550 0.524313330 0.112862560 0.589618740 0.209792990 0.334436740 0.177993620 0.540586310 0.084173540 0.177306300 0.215963930 0.363248800 0.589394360 0.046508100 0.114472080 0.603091060 0.773517830 0.334402300 0.177517040 0.041072200 0.084592990 0.179513820 0.714102110 0.864549260 0.592547510 0.535225720 0.616162920 0.590950070 0.209823200 0.834224190 0.178428050 0.541010370 0.584583250 0.177756950 0.215888570 0.862344690 0.589992820 0.043643000 0.593655420 0.595992170 0.742440270 0.834464530 0.177510070 0.040939710 0.584347720 0.178955300 0.714453900 0.012747960 0.594015180 0.149660420 0.933431860 0.175171690 0.601211210 0.183187660 0.173788290 0.155828400 0.262756540 0.593887870 0.106689630 0.081747730 0.627036700 0.710102230 0.933441190 0.173959040 0.101117020 0.184088210 0.175790290 0.654268780 0.950493260 0.621413850 0.530722600 0.514420570 0.594921120 0.150388840 0.433471020 0.174666880 0.600872770 0.683569540 0.174178610 0.155738170 0.763083450 0.593976800 0.105204520 0.433451160 0.174042980 0.101197090 0.683700280 0.175498630 0.654402230 0.442327940 0.750326000 0.648240050 0.453634920 0.686985920 0.642885170 0.796623120 0.679129490 0.720503740 0.295348640 0.679960170 0.383951350 0.544138010 0.680775650 0.877860010 0.137229430 0.665287060 0.576329370 0.435143740 0.786743720 0.661380880 0.568528860 0.693987040 0.482427730 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) 0.84912061 0.30770663 0.06275247 0.84972075 0.38529248 0.44443523 0.09903803 0.30746391 0.19243620 0.09921890 0.38347737 0.31762231 0.85916915 0.54220272 0.43735557 0.10281308 0.53757513 0.30597784 0.84730048 0.45901441 0.06642089 0.84547423 0.22979525 0.44206919 0.09928790 0.45854618 0.19209073 0.09527215 0.22904156 0.31389627 0.33746529 0.65911973 0.52138876 0.84966349 0.30807902 0.56500079 0.84931575 0.38441150 0.93902596 0.09932850 0.30914977 0.69430765 0.10028666 0.38761737 0.81283975 0.85146421 0.53728369 0.94959560 0.10172751 0.53999296 0.82464510 0.85105331 0.46426938 0.56087751 0.84550333 0.22903150 0.94249035 0.10053142 0.46574623 0.69061582 0.09562284 0.23015276 0.81502708 0.34915069 0.30772535 0.06288944 0.34984793 0.38471032 0.44353420 0.59920250 0.30790565 0.19237467 0.60025712 0.38400206 0.31780848 0.35095449 0.53931755 0.43322485 0.60675996 0.54098202 0.31206201 0.35314072 0.45880510 0.06832564 0.34521908 0.22946838 0.44191254 0.60145600 0.46079953 0.19856880 0.59541126 0.22941142 0.31406593 0.34873947 0.30772391 0.56489781 0.35081185 0.38450240 0.93956102 0.59913176 0.30845094 0.69329351 0.59996643 0.38653678 0.81213580 0.35234196 0.53696685 0.95178829 0.60018034 0.54068072 0.82173432 0.35107070 0.46312086 0.56171948 0.34560427 0.22904506 0.94263064 0.60107229 0.46476553 0.69086556 0.59547505 0.22978858 0.81485475 0.60146069 0.66029334 0.74486879 0.34132441 0.59235155 0.52431333 0.11286256 0.58961874 0.20979299 0.33443674 0.17799362 0.54058631 0.08417354 0.17730630 0.21596393 0.36324880 0.58939436 0.04650810 0.11447208 0.60309106 0.77351783 0.33440230 0.17751704 0.04107220 0.08459299 0.17951382 0.71410211 0.86454926 0.59254751 0.53522572 0.61616292 0.59095007 0.20982320 0.83422419 0.17842805 0.54101037 0.58458325 0.17775695 0.21588857 0.86234469 0.58999282 0.04364300 0.59365542 0.59599217 0.74244027 0.83446453 0.17751007 0.04093971 0.58434772 0.17895530 0.71445390 0.01274796 0.59401518 0.14966042 0.93343186 0.17517169 0.60121121 0.18318766 0.17378829 0.15582840 0.26275654 0.59388787 0.10668963 0.08174773 0.62703670 0.71010223 0.93344119 0.17395904 0.10111702 0.18408821 0.17579029 0.65426878 0.95049326 0.62141385 0.53072260 0.51442057 0.59492112 0.15038884 0.43347102 0.17466688 0.60087277 0.68356954 0.17417861 0.15573817 0.76308345 0.59397680 0.10520452 0.43345116 0.17404298 0.10119709 0.68370028 0.17549863 0.65440223 0.44232794 0.75032600 0.64824005 0.45363492 0.68698592 0.64288517 0.79662312 0.67912949 0.72050374 0.29534864 0.67996017 0.38395135 0.54413801 0.68077565 0.87786001 0.13722943 0.66528706 0.57632937 0.43514374 0.78674372 0.66138088 0.56852886 0.69398704 0.48242773 position of ions in cartesian coordinates (Angst): 6.50689615 7.79303965 0.68006483 6.51149508 9.75799441 4.81646014 0.75893833 7.78689248 2.08548113 0.76032435 9.71202457 3.44215556 6.58389911 13.73193453 4.73973602 0.78786691 13.61473526 3.31596141 6.49294831 11.62509075 0.71982045 6.47895357 5.81984046 4.79081875 0.76085311 11.61323226 2.08173718 0.73008001 5.80075236 3.40177549 2.58603026 16.69299811 5.65042555 6.51105629 7.80247088 6.12306046 6.50839152 9.73568253 10.17646848 0.76116423 7.82958890 7.52439252 0.76850670 9.81687504 8.80895571 6.52485539 13.60735419 10.29101441 0.77954808 13.67596970 8.93689336 6.52170662 11.75817917 6.07837540 6.47917657 5.80049758 10.21401297 0.77038232 11.79558217 7.48438320 0.73276739 5.82889483 8.83266037 2.67557665 7.79351376 0.68154921 2.68091967 9.74325051 4.80669544 4.59174868 7.79808007 2.08481432 4.59983034 9.72531297 3.44417313 2.68939935 13.65886413 4.69497034 4.64966225 13.70101883 3.38189714 2.70615265 11.61978972 0.74046273 2.64544833 5.81156209 4.78912109 4.60901747 11.67030106 2.15194171 4.56269603 5.81011951 3.40361414 2.67242543 7.79347729 6.12194444 2.68830629 9.73798468 10.18226706 4.59120659 7.81189020 7.51340202 4.59760275 9.78950780 8.80132682 2.70003167 13.59932984 10.31477716 4.59924196 13.69338805 8.90534848 2.69028988 11.72909152 6.08750005 2.64840008 5.80084100 10.21553333 4.60607707 11.77074477 7.48708970 4.56318486 5.81967153 8.83079279 4.60905341 16.72272119 8.07233674 2.61560309 15.00201383 5.68211988 0.86487708 14.93280213 2.27358118 2.56282218 4.50790202 5.85847439 0.64503025 4.49049482 2.34045726 2.78361188 14.92711944 0.50402037 0.87721100 15.27400480 8.38281384 2.56255827 4.49583206 0.44511011 0.64824454 4.54640291 7.73891023 6.62512743 15.00697675 5.80038029 4.72171807 14.96651966 2.27390857 6.39274339 4.51890448 5.86307004 4.47971990 4.50190807 2.33964056 6.60823359 14.94227616 0.47297054 4.54924085 15.09421690 8.04601824 6.39458514 4.49565553 0.44367428 4.47791501 4.53225772 7.74272267 0.09768889 15.04414725 1.62190888 7.15298169 4.43643326 6.51548220 1.40378536 4.40139699 1.68875289 2.01352964 15.04092297 1.15622326 0.62644103 15.88045687 7.69556249 7.15305318 4.40572144 1.09583144 1.41068636 4.45210004 7.09048088 7.28372490 15.73805145 5.75157880 3.94205627 15.06709127 1.62980296 3.32173177 4.42364834 6.51181444 5.23826174 4.41128231 1.68777504 5.84758479 15.04317523 1.14012874 3.32157958 4.40784732 1.09669918 5.23926362 4.44471340 7.09192711 3.38960324 19.00290634 7.02514596 3.47624976 17.39874281 6.96711374 6.10460263 17.19976929 7.80828636 2.26328616 17.22080726 4.16098061 4.16978398 17.24146027 9.51359717 1.05160285 16.84919314 6.24583123 3.33454999 19.92522880 7.16755656 4.35669351 17.57605457 5.22819474 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2365 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 : 1696 total energy-change (2. order) : 0.2100943E+04 (-0.1160151E+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 = 23625.98026347 -Hartree energ DENC = -37805.93909547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00765217 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02020919 eigenvalues EBANDS = -529.21339800 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.94298425 eV energy without entropy = 2100.92277506 energy(sigma->0) = 2100.93624785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2239367E+04 (-0.2153802E+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 = 23625.98026347 -Hartree energ DENC = -37805.93909547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00765217 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00917438 eigenvalues EBANDS = -2768.55085926 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.42386059 eV energy without entropy = -138.41468620 energy(sigma->0) = -138.42080246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3257103E+03 (-0.3211253E+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 = 23625.98026347 -Hartree energ DENC = -37805.93909547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00765217 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03004176 eigenvalues EBANDS = -3094.24025431 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.13412301 eV energy without entropy = -464.10408125 energy(sigma->0) = -464.12410909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1285672E+02 (-0.1280900E+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 = 23625.98026347 -Hartree energ DENC = -37805.93909547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00765217 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03090042 eigenvalues EBANDS = -3107.09611209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.99083945 eV energy without entropy = -476.95993904 energy(sigma->0) = -476.98053931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4636314E+00 (-0.4633622E+00) number of electron 325.9999808 magnetization augmentation part 12.2472338 magnetization Broyden mixing: rms(total) = 0.42702E+01 rms(broyden)= 0.42668E+01 rms(prec ) = 0.44661E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -37805.93909547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00765217 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03092829 eigenvalues EBANDS = -3107.55971564 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.45447087 eV energy without entropy = -477.42354258 energy(sigma->0) = -477.44416144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2953566E+02 (-0.1477970E+02) number of electron 325.9999818 magnetization augmentation part 9.3588200 magnetization Broyden mixing: rms(total) = 0.27162E+01 rms(broyden)= 0.27136E+01 rms(prec ) = 0.27692E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 0.8903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38213.00693342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.49883856 PAW double counting = 19840.21864246 -19171.35618645 entropy T*S EENTRO = 0.03794322 eigenvalues EBANDS = -2691.17325679 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.91881474 eV energy without entropy = -447.95675796 energy(sigma->0) = -447.93146248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2595858E+01 (-0.2515162E+01) number of electron 325.9999832 magnetization augmentation part 8.8937960 magnetization Broyden mixing: rms(total) = 0.12422E+01 rms(broyden)= 0.12419E+01 rms(prec ) = 0.12696E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0824 1.0824 1.0824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38253.75623921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.10466016 PAW double counting = 26664.79395618 -25995.70232076 entropy T*S EENTRO = -0.03544016 eigenvalues EBANDS = -2651.58971060 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.32295672 eV energy without entropy = -445.28751656 energy(sigma->0) = -445.31114334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.3704691E+00 (-0.4968919E+00) number of electron 325.9999834 magnetization augmentation part 9.3066832 magnetization Broyden mixing: rms(total) = 0.61857E+00 rms(broyden)= 0.61735E+00 rms(prec ) = 0.66240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 2.0738 0.9214 0.9214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38259.70666721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.87868772 PAW double counting = 30558.81691618 -29889.15898777 entropy T*S EENTRO = -0.06767283 eigenvalues EBANDS = -2647.57690140 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95248764 eV energy without entropy = -444.88481480 energy(sigma->0) = -444.92993003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.1357083E+01 (-0.1533206E+01) number of electron 325.9999823 magnetization augmentation part 9.0455651 magnetization Broyden mixing: rms(total) = 0.63088E+00 rms(broyden)= 0.62818E+00 rms(prec ) = 0.69554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 2.1743 0.9106 0.9106 0.4615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38309.43435900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.68473824 PAW double counting = 34004.71852845 -33335.54805555 entropy T*S EENTRO = 0.01739551 eigenvalues EBANDS = -2603.60995624 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.30957092 eV energy without entropy = -446.32696643 energy(sigma->0) = -446.31536942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.9681965E+00 (-0.8144780E-01) number of electron 325.9999824 magnetization augmentation part 9.0193840 magnetization Broyden mixing: rms(total) = 0.51300E+00 rms(broyden)= 0.51288E+00 rms(prec ) = 0.57581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 2.2601 1.0654 1.0654 0.7840 0.7840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38312.12957336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.83386808 PAW double counting = 34234.56240754 -33565.26746264 entropy T*S EENTRO = 0.00392825 eigenvalues EBANDS = -2600.20667993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34137439 eV energy without entropy = -445.34530264 energy(sigma->0) = -445.34268381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) :-0.1264221E+00 (-0.9340372E+00) number of electron 325.9999840 magnetization augmentation part 9.4969486 magnetization Broyden mixing: rms(total) = 0.83786E+00 rms(broyden)= 0.83094E+00 rms(prec ) = 0.94462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1014 2.4511 1.0883 0.9957 0.9957 0.5387 0.5387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38313.39829276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.58451644 PAW double counting = 34143.84069366 -33474.14906465 entropy T*S EENTRO = -0.00025248 eigenvalues EBANDS = -2599.20753441 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46779653 eV energy without entropy = -445.46754405 energy(sigma->0) = -445.46771237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.6760579E+00 (-0.6255310E-01) number of electron 325.9999828 magnetization augmentation part 9.1761065 magnetization Broyden mixing: rms(total) = 0.17061E+00 rms(broyden)= 0.15540E+00 rms(prec ) = 0.17649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0220 2.5316 1.1893 1.0117 1.0117 0.5765 0.5765 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38319.14044138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36032233 PAW double counting = 34501.66246778 -33832.13002979 entropy T*S EENTRO = -0.02207526 eigenvalues EBANDS = -2593.38411999 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.79173864 eV energy without entropy = -444.76966338 energy(sigma->0) = -444.78438022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5234133E-01 (-0.1766034E-01) number of electron 325.9999828 magnetization augmentation part 9.1455918 magnetization Broyden mixing: rms(total) = 0.14627E+00 rms(broyden)= 0.14575E+00 rms(prec ) = 0.16574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0490 2.5241 1.6783 0.9780 0.9780 0.6824 0.6824 0.4345 0.4345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38321.53081307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52173740 PAW double counting = 34585.04238234 -33915.52503719 entropy T*S EENTRO = -0.02137665 eigenvalues EBANDS = -2591.19311048 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.84407998 eV energy without entropy = -444.82270332 energy(sigma->0) = -444.83695442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) : 0.1003265E-01 (-0.1349891E-02) number of electron 325.9999828 magnetization augmentation part 9.1540219 magnetization Broyden mixing: rms(total) = 0.12227E+00 rms(broyden)= 0.12227E+00 rms(prec ) = 0.14025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1228 2.5067 2.5067 0.9649 0.9649 0.7769 0.7769 0.5445 0.5445 0.5189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38321.74512218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54037441 PAW double counting = 34506.19494045 -33836.61919241 entropy T*S EENTRO = -0.02211141 eigenvalues EBANDS = -2591.04507386 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83404733 eV energy without entropy = -444.81193591 energy(sigma->0) = -444.82667686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.7175023E-02 (-0.2474045E-02) number of electron 325.9999831 magnetization augmentation part 9.2219401 magnetization Broyden mixing: rms(total) = 0.81093E-01 rms(broyden)= 0.79131E-01 rms(prec ) = 0.90133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0897 2.5476 2.5476 1.0127 1.0127 0.5255 0.5255 0.7505 0.7505 0.7054 0.5194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38322.26061702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51692814 PAW double counting = 34386.54747532 -33716.91998904 entropy T*S EENTRO = -0.05211121 eigenvalues EBANDS = -2590.52069616 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.82687230 eV energy without entropy = -444.77476109 energy(sigma->0) = -444.80950190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1502813E-02 (-0.8571673E-03) number of electron 325.9999830 magnetization augmentation part 9.2133868 magnetization Broyden mixing: rms(total) = 0.43224E-01 rms(broyden)= 0.43216E-01 rms(prec ) = 0.47713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0775 2.6490 2.6490 1.0472 1.0472 0.7549 0.7549 0.7263 0.7263 0.5317 0.5317 0.4339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38322.55041609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53957591 PAW double counting = 34397.60259059 -33727.98238693 entropy T*S EENTRO = -0.04554369 eigenvalues EBANDS = -2590.25433259 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.82837512 eV energy without entropy = -444.78283143 energy(sigma->0) = -444.81319389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1286663E-02 (-0.1840762E-03) number of electron 325.9999830 magnetization augmentation part 9.2118749 magnetization Broyden mixing: rms(total) = 0.39368E-01 rms(broyden)= 0.39368E-01 rms(prec ) = 0.44058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 2.7921 2.5547 1.2102 0.9325 0.9325 1.0018 1.0018 0.5298 0.5298 0.6977 0.6977 0.4538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38323.13964304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57212184 PAW double counting = 34407.60782165 -33737.99753489 entropy T*S EENTRO = -0.04615385 eigenvalues EBANDS = -2589.68841116 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.82966178 eV energy without entropy = -444.78350793 energy(sigma->0) = -444.81427716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1073631E-02 (-0.2919470E-03) number of electron 325.9999830 magnetization augmentation part 9.1904693 magnetization Broyden mixing: rms(total) = 0.22632E-01 rms(broyden)= 0.22028E-01 rms(prec ) = 0.25785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1095 2.7403 2.3508 1.6697 1.0709 1.0709 0.9840 0.9840 0.8192 0.5353 0.5353 0.6127 0.6127 0.4380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38323.77220049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62535069 PAW double counting = 34435.19680371 -33765.60770556 entropy T*S EENTRO = -0.03553759 eigenvalues EBANDS = -2589.09958385 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83073541 eV energy without entropy = -444.79519782 energy(sigma->0) = -444.81888955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.8016797E-03 (-0.7780688E-04) number of electron 325.9999830 magnetization augmentation part 9.1971950 magnetization Broyden mixing: rms(total) = 0.47319E-02 rms(broyden)= 0.45567E-02 rms(prec ) = 0.61631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1762 2.7908 2.5899 2.5899 1.0861 1.0861 0.9017 0.9017 0.8566 0.8566 0.5341 0.5341 0.6510 0.6510 0.4374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38323.95398068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63142304 PAW double counting = 34441.84663795 -33772.25941067 entropy T*S EENTRO = -0.04018028 eigenvalues EBANDS = -2588.91816412 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83153709 eV energy without entropy = -444.79135681 energy(sigma->0) = -444.81814366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.2390999E-02 (-0.5432558E-04) number of electron 325.9999830 magnetization augmentation part 9.1974902 magnetization Broyden mixing: rms(total) = 0.67256E-02 rms(broyden)= 0.66802E-02 rms(prec ) = 0.80481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1615 3.0294 2.4832 2.4832 1.2058 0.9492 0.9492 0.9961 0.9961 0.5346 0.5346 0.8820 0.6336 0.6336 0.6721 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38324.45791476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65689944 PAW double counting = 34455.97291756 -33786.39691480 entropy T*S EENTRO = -0.04130679 eigenvalues EBANDS = -2588.42974641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83392809 eV energy without entropy = -444.79262130 energy(sigma->0) = -444.82015916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.7502151E-03 (-0.1484420E-04) number of electron 325.9999830 magnetization augmentation part 9.1997839 magnetization Broyden mixing: rms(total) = 0.12287E-01 rms(broyden)= 0.12264E-01 rms(prec ) = 0.14302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1757 2.7553 2.7553 2.7072 1.3859 1.1290 1.1290 0.9493 0.9493 0.9098 0.5341 0.5341 0.6598 0.6598 0.6578 0.6578 0.4382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38324.46397799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65574367 PAW double counting = 34454.27370945 -33784.69714432 entropy T*S EENTRO = -0.04247047 eigenvalues EBANDS = -2588.42267632 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83467831 eV energy without entropy = -444.79220784 energy(sigma->0) = -444.82052148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.8637374E-03 (-0.2364743E-04) number of electron 325.9999830 magnetization augmentation part 9.1945297 magnetization Broyden mixing: rms(total) = 0.53829E-02 rms(broyden)= 0.51844E-02 rms(prec ) = 0.58674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2538 4.1813 2.5484 2.5484 1.4879 1.4879 0.9857 0.9857 0.9935 0.9935 0.5341 0.5341 0.9293 0.6484 0.6484 0.7563 0.6138 0.4376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38324.44627207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65969253 PAW double counting = 34456.11448108 -33786.54141414 entropy T*S EENTRO = -0.03921923 eigenvalues EBANDS = -2588.44494788 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83554204 eV energy without entropy = -444.79632281 energy(sigma->0) = -444.82246897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.7715770E-03 (-0.1545491E-04) number of electron 325.9999830 magnetization augmentation part 9.1929639 magnetization Broyden mixing: rms(total) = 0.90888E-02 rms(broyden)= 0.90631E-02 rms(prec ) = 0.10219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 4.4324 2.6123 2.2627 2.2627 1.0503 1.0503 1.0950 1.0950 0.9991 0.9991 0.5340 0.5340 0.6572 0.6572 0.6820 0.6969 0.6969 0.4379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38324.43200164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66281315 PAW double counting = 34455.46220617 -33785.88960505 entropy T*S EENTRO = -0.03837871 eigenvalues EBANDS = -2588.46348522 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83631362 eV energy without entropy = -444.79793491 energy(sigma->0) = -444.82352072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1411460E-03 (-0.1291853E-04) number of electron 325.9999830 magnetization augmentation part 9.1970842 magnetization Broyden mixing: rms(total) = 0.31691E-02 rms(broyden)= 0.30250E-02 rms(prec ) = 0.35781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 5.0291 2.5560 2.5415 2.5415 1.0752 1.0752 1.2389 1.0782 1.0782 0.9588 0.9588 0.5341 0.5341 0.8331 0.6521 0.6521 0.7033 0.7033 0.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38324.32141125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65637310 PAW double counting = 34450.50501992 -33780.92812605 entropy T*S EENTRO = -0.04060904 eigenvalues EBANDS = -2588.56983911 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83645477 eV energy without entropy = -444.79584573 energy(sigma->0) = -444.82291842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.1701273E-03 (-0.6118594E-05) number of electron 325.9999830 magnetization augmentation part 9.1965591 magnetization Broyden mixing: rms(total) = 0.88439E-03 rms(broyden)= 0.87867E-03 rms(prec ) = 0.10018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3438 5.6848 2.6161 2.5357 2.5357 1.1347 1.1347 1.2677 1.0532 1.0532 0.9971 0.9971 0.5340 0.5340 0.6565 0.6565 0.8046 0.8046 0.7187 0.7187 0.4379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38324.21869404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65445047 PAW double counting = 34449.59568779 -33780.01789191 entropy T*S EENTRO = -0.04004400 eigenvalues EBANDS = -2588.67227089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83662489 eV energy without entropy = -444.79658089 energy(sigma->0) = -444.82327689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.4701571E-04 (-0.8290388E-06) number of electron 325.9999830 magnetization augmentation part 9.1965363 magnetization Broyden mixing: rms(total) = 0.64192E-03 rms(broyden)= 0.64131E-03 rms(prec ) = 0.74979E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 5.8782 2.6289 2.6289 2.5054 1.4841 1.1432 1.1432 1.1604 1.1604 0.9800 0.9800 0.5340 0.5340 0.8807 0.8807 0.8884 0.6525 0.6525 0.6788 0.6788 0.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38324.16413190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65315138 PAW double counting = 34449.45495256 -33779.87723852 entropy T*S EENTRO = -0.04002866 eigenvalues EBANDS = -2588.72551445 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83667191 eV energy without entropy = -444.79664325 energy(sigma->0) = -444.82332902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3748393E-04 (-0.5531990E-06) number of electron 325.9999830 magnetization augmentation part 9.1960237 magnetization Broyden mixing: rms(total) = 0.11593E-02 rms(broyden)= 0.11475E-02 rms(prec ) = 0.13003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 7.0091 2.7624 2.7624 2.6325 2.3442 1.0816 1.0816 1.0877 1.0877 1.0039 1.0039 0.9957 0.9957 0.5340 0.5340 0.7903 0.7903 0.6554 0.6554 0.6988 0.6988 0.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38324.10772663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65288135 PAW double counting = 34450.08616858 -33780.50843284 entropy T*S EENTRO = -0.03970013 eigenvalues EBANDS = -2588.78203740 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83670939 eV energy without entropy = -444.79700926 energy(sigma->0) = -444.82347602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.2491988E-04 (-0.3296104E-06) number of electron 325.9999830 magnetization augmentation part 9.1964466 magnetization Broyden mixing: rms(total) = 0.44050E-03 rms(broyden)= 0.42573E-03 rms(prec ) = 0.50288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 7.2157 2.7799 2.6772 2.6772 2.3986 1.1550 1.1550 1.1436 1.1436 1.0377 1.0377 0.9909 0.9909 0.5340 0.5340 0.9054 0.9054 0.6544 0.6544 0.4379 0.7757 0.6856 0.6856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38324.07109392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65256990 PAW double counting = 34450.50144560 -33780.92356243 entropy T*S EENTRO = -0.03999548 eigenvalues EBANDS = -2588.81823566 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83673431 eV energy without entropy = -444.79673883 energy(sigma->0) = -444.82340249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1108705E-04 (-0.2684387E-06) number of electron 325.9999830 magnetization augmentation part 9.1966196 magnetization Broyden mixing: rms(total) = 0.10133E-02 rms(broyden)= 0.10102E-02 rms(prec ) = 0.11621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 7.3420 2.8981 2.6076 2.6076 2.4548 1.3614 1.3614 1.1200 1.1200 1.0151 1.0151 0.9723 0.9723 0.5340 0.5340 0.4378 0.9054 0.6543 0.6543 0.7522 0.7522 0.7434 0.7074 0.7074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38324.05267710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65233022 PAW double counting = 34450.51267561 -33780.93460880 entropy T*S EENTRO = -0.04010837 eigenvalues EBANDS = -2588.83649462 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83674540 eV energy without entropy = -444.79663703 energy(sigma->0) = -444.82337594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5982743E-05 (-0.1076014E-06) number of electron 325.9999830 magnetization augmentation part 9.1966196 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23625.98026347 -Hartree energ DENC = -38324.03641066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65234221 PAW double counting = 34450.54742559 -33780.96942044 entropy T*S EENTRO = -0.03995889 eigenvalues EBANDS = -2588.85286687 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83675138 eV energy without entropy = -444.79679249 energy(sigma->0) = -444.82343175 -------------------------------------------------------------------------------------------------------- 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 -89.7331 2 -89.7588 3 -89.7305 4 -89.7375 5 -89.8766 6 -89.8448 7 -89.5887 8 -90.0814 9 -89.5999 10 -90.0734 11 -90.7546 12 -89.7056 13 -89.7466 14 -89.7273 15 -89.8195 16 -89.8783 17 -89.9615 18 -89.7247 19 -90.0663 20 -89.7642 21 -90.0797 22 -89.7330 23 -89.7718 24 -89.7364 25 -89.7275 26 -89.9328 27 -89.9028 28 -89.5885 29 -90.0830 30 -89.6120 31 -90.0782 32 -89.7075 33 -89.7545 34 -89.7142 35 -89.7918 36 -89.8735 37 -90.0668 38 -89.7526 39 -90.0669 40 -89.7755 41 -90.0779 42 -90.6188 43 -76.3564 44 -76.6587 45 -76.8614 46 -76.8627 47 -76.5865 48 -75.9739 49 -76.8650 50 -76.8680 51 -76.3380 52 -76.6648 53 -76.8575 54 -76.8645 55 -76.6227 56 -76.7064 57 -76.8658 58 -76.8582 59 -39.8267 60 -40.1717 61 -40.2000 62 -39.7184 63 -40.2613 64 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-.123E+02 -.300E-02 -.352E-02 -.201E-03 0.289E+02 -.860E+03 -.513E+02 -.320E+02 0.912E+03 0.593E+02 0.298E+01 -.499E+02 -.774E+01 -.534E-03 0.412E-02 0.888E-03 -.222E+03 -.797E+03 0.261E+03 0.238E+03 0.807E+03 -.270E+03 -.163E+02 -.113E+02 0.940E+01 0.277E-02 -.456E-03 -.709E-02 ----------------------------------------------------------------------------------------------- -.101E+03 0.521E+02 0.458E+02 0.000E+00 -.125E-11 0.000E+00 0.101E+03 -.520E+02 -.457E+02 -.220E-02 -.615E-01 -.291E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50690 7.79304 0.68006 0.002180 0.000088 -0.021753 6.51150 9.75799 4.81646 0.006400 -0.012349 0.012407 0.75894 7.78689 2.08548 0.001038 -0.005024 0.025446 0.76032 9.71202 3.44216 -0.006070 0.001013 -0.014228 6.58390 13.73193 4.73974 -0.031718 0.140270 0.199583 0.78787 13.61474 3.31596 0.019237 0.001569 -0.048802 6.49295 11.62509 0.71982 0.000637 -0.019034 -0.011781 6.47895 5.81984 4.79082 0.002640 -0.001958 0.025516 0.76085 11.61323 2.08174 -0.006161 0.016441 0.014687 0.73008 5.80075 3.40178 0.001724 -0.000968 -0.026470 2.58603 16.69300 5.65043 0.576313 -0.097391 -0.187082 6.51106 7.80247 6.12306 0.000932 -0.009102 -0.022656 6.50839 9.73568 10.17647 0.005659 0.009776 0.025406 0.76116 7.82959 7.52439 0.000579 -0.008936 0.024706 0.76851 9.81688 8.80896 -0.008873 -0.026686 -0.006068 6.52486 13.60735 10.29101 -0.084309 0.024481 0.060752 0.77955 13.67597 8.93689 0.055727 1.976225 -0.730688 6.52171 11.75818 6.07838 -0.009528 0.012761 -0.027006 6.47918 5.80050 10.21401 0.000352 0.001269 0.021979 0.77038 11.79558 7.48438 -0.004818 -0.093633 -0.016511 0.73277 5.82889 8.83266 0.002333 0.001424 -0.024687 2.67558 7.79351 0.68155 0.000519 -0.004191 -0.023258 2.68092 9.74325 4.80670 -0.008823 0.011254 0.015232 4.59175 7.79808 2.08481 0.002932 -0.002757 0.032013 4.59983 9.72531 3.44417 0.005429 -0.017799 0.004604 2.68940 13.65886 4.69497 0.103751 0.540636 0.271427 4.64966 13.70102 3.38190 -0.013972 -0.045381 -0.133123 2.70615 11.61979 0.74046 -0.002966 0.011814 -0.018356 2.64545 5.81156 4.78912 0.002922 0.004537 0.028256 4.60902 11.67030 2.15194 0.029146 -0.056992 -0.058463 4.56270 5.81012 3.40361 0.001258 0.004649 -0.028891 2.67243 7.79348 6.12194 0.004719 -0.000449 -0.033213 2.68831 9.73798 10.18227 -0.010337 0.009959 0.031470 4.59121 7.81189 7.51340 0.002167 0.001109 0.032039 4.59760 9.78951 8.80133 0.002379 0.002719 -0.023346 2.70003 13.59933 10.31478 0.019622 0.056377 0.041072 4.59924 13.69339 8.90535 -0.020907 -0.158229 0.087400 2.69029 11.72909 6.08750 -0.002076 0.090276 -0.020816 2.64840 5.80084 10.21553 0.003272 -0.000090 0.021463 4.60608 11.77074 7.48709 0.012514 0.010336 0.065145 4.56318 5.81967 8.83079 0.004024 -0.002565 -0.025876 4.60905 16.72272 8.07234 -0.237912 0.175950 -0.213540 2.61560 15.00201 5.68212 0.510296 0.669621 -0.554549 0.86488 14.93280 2.27358 -0.062535 -0.003494 -0.035512 2.56282 4.50790 5.85847 0.004600 0.005885 -0.006112 0.64503 4.49049 2.34046 0.001642 0.000120 0.004640 2.78361 14.92712 0.50402 -0.032773 -0.061175 0.008694 0.87721 15.27400 8.38281 0.625586 -2.425973 2.003451 2.56256 4.49583 0.44511 0.000648 -0.003129 -0.004782 0.64824 4.54640 7.73891 0.000050 -0.001922 0.003298 6.62513 15.00698 5.80038 0.051519 -0.072055 -0.140937 4.72172 14.96652 2.27391 -0.114342 0.002517 0.061789 6.39274 4.51890 5.86307 0.003205 -0.000620 -0.007150 4.47972 4.50191 2.33964 0.002699 0.002835 0.006358 6.60823 14.94228 0.47297 -0.058805 -0.038053 0.032872 4.54924 15.09422 8.04602 0.136129 -0.032580 0.091243 6.39459 4.49566 0.44367 0.001601 -0.002009 -0.004663 4.47792 4.53226 7.74272 0.002850 -0.004414 0.005513 0.09769 15.04415 1.62191 0.043206 -0.024448 0.039066 7.15298 4.43643 6.51548 0.000089 0.004407 -0.002245 1.40379 4.40140 1.68875 -0.000396 0.003347 0.001946 2.01353 15.04092 1.15622 0.061537 -0.014810 -0.068798 0.62644 15.88046 7.69556 -0.495034 0.474047 -1.062324 7.15305 4.40572 1.09583 0.000776 0.001004 -0.001625 1.41069 4.45210 7.09048 0.000488 0.002330 0.000468 7.28372 15.73805 5.75158 -0.172204 -0.132458 -0.136957 3.94206 15.06709 1.62980 0.067385 -0.044814 0.100246 3.32173 4.42365 6.51181 0.001662 0.005599 -0.003889 5.23826 4.41128 1.68778 0.000096 0.003909 0.001398 5.84758 15.04318 1.14013 0.060785 -0.005420 -0.070742 3.32158 4.40785 1.09670 -0.000839 0.003126 -0.000064 5.23926 4.44471 7.09193 -0.000084 0.000766 0.001821 3.38960 19.00291 7.02515 0.024610 -1.504924 -0.088868 3.47625 17.39874 6.96711 -0.145242 -0.420913 -0.284987 6.10460 17.19977 7.80829 -0.108473 0.000869 0.013626 2.26329 17.22081 4.16098 -0.237331 -0.334139 0.228802 4.16978 17.24146 9.51360 0.106836 -0.072608 0.079374 1.05160 16.84919 6.24583 -0.341916 0.299019 -0.011945 3.33455 19.92523 7.16756 -0.116256 2.086505 0.250526 4.35669 17.57605 5.22819 -0.243992 -0.907346 0.227027 ----------------------------------------------------------------------------------- total drift: 0.052980 0.020370 0.074301 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.8367513831 eV energy without entropy= -444.7967924933 energy(sigma->0) = -444.82343175 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.703 0.920 0.163 1.787 6 0.709 0.931 0.153 1.793 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.603 0.879 0.437 1.918 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.918 0.060 1.702 16 0.712 0.922 0.152 1.786 17 0.703 0.887 0.153 1.743 18 0.726 0.920 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.919 0.056 1.700 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.713 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.063 1.719 26 0.705 0.913 0.160 1.778 27 0.710 0.917 0.150 1.778 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.727 0.933 0.058 1.718 31 0.706 0.915 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.921 0.152 1.784 37 0.705 0.912 0.167 1.784 38 0.725 0.922 0.056 1.704 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.627 0.955 0.489 2.072 43 1.241 2.938 0.005 4.183 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.934 0.009 4.190 48 1.231 2.962 0.008 4.201 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.243 2.940 0.009 4.193 52 1.246 2.934 0.009 4.189 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.248 2.932 0.009 4.188 56 1.238 2.972 0.005 4.216 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 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 0.135 0.006 0.000 0.141 63 0.152 0.007 0.000 0.159 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 67 0.135 0.006 0.000 0.141 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 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.009 0.001 0.155 74 1.027 2.025 0.007 3.059 75 1.474 3.749 0.006 5.229 76 1.475 3.745 0.006 5.226 77 1.475 3.746 0.006 5.227 78 1.470 3.760 0.004 5.235 79 1.470 3.767 0.008 5.245 80 1.493 3.623 0.003 5.119 -------------------------------------------------- tot 61.82 110.25 4.95 177.02 total amount of memory used by VASP MPI-rank0 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 842.381 User time (sec): 840.649 System time (sec): 1.732 Elapsed time (sec): 842.454 Maximum memory used (kb): 1590256. Average memory used (kb): N/A Minor page faults: 174443 Major page faults: 0 Voluntary context switches: 8972