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 2024.09.20 00:31:36 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 4 2.36 12 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.344 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.603 0.658 0.741- 77 1.60 75 1.61 56 1.62 74 1.69 43 0.362 0.593 0.518- 11 1.62 26 1.66 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.111 0.596 0.743- 63 0.98 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.518- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.592 0.594 0.743- 42 1.62 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.153- 44 1.01 60 0.933 0.174 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.014 0.621 0.741- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.517- 51 0.98 67 0.512 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.457 0.725 0.641- 74 1.04 74 0.467 0.684 0.635- 73 1.04 11 1.69 42 1.69 75 0.806 0.672 0.721- 42 1.61 76 0.392 0.680 0.389- 11 1.60 77 0.562 0.681 0.876- 42 1.60 78 0.139 0.670 0.536- 11 1.62 79 0.426 0.794 0.664- 80 1.62 80 0.580 0.796 0.562- 79 1.62 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) 0.848017080 0.306749210 0.063452400 0.847949920 0.385083640 0.444763310 0.097779540 0.306755390 0.193304300 0.097809310 0.382993820 0.318165670 0.853412230 0.540640650 0.435033600 0.102972730 0.537070000 0.308717200 0.849965750 0.458139360 0.064771460 0.844460210 0.228895780 0.442002150 0.099130130 0.458157070 0.193096230 0.094471450 0.228240850 0.314247140 0.344397880 0.656954000 0.521191590 0.848015990 0.307371480 0.564287380 0.849241940 0.383138580 0.938997660 0.098119000 0.307492000 0.693123360 0.099007820 0.385355950 0.812177170 0.850241520 0.536918910 0.948975300 0.098927560 0.540658940 0.822809280 0.849654170 0.463862660 0.563234370 0.844430600 0.228172260 0.942670310 0.098656530 0.464110290 0.693337790 0.094442130 0.228920560 0.814927930 0.347767820 0.306643070 0.063567220 0.348335490 0.384883110 0.444271290 0.597913560 0.306679450 0.193119580 0.598506080 0.382967590 0.317685540 0.355220230 0.538787930 0.432842410 0.605376700 0.536899920 0.307306670 0.348792590 0.457828780 0.065815680 0.344583370 0.228835260 0.441935910 0.600198860 0.458020140 0.192054880 0.594528290 0.228175720 0.314094050 0.348092580 0.307274620 0.564199240 0.348478340 0.383036560 0.939305990 0.598015800 0.307394470 0.693217120 0.598817330 0.385117710 0.812804600 0.347831400 0.536495240 0.950347030 0.597351180 0.538613400 0.825011920 0.349018070 0.463296360 0.563904290 0.344268980 0.228095460 0.942786970 0.599537640 0.463440930 0.692781980 0.594320350 0.228871840 0.815053140 0.603125970 0.657668680 0.741499210 0.362040350 0.593042420 0.517901030 0.111140240 0.589550240 0.213119470 0.333709840 0.177695850 0.541567490 0.083487510 0.176593270 0.216004940 0.361068340 0.588618610 0.046331420 0.110856300 0.596424610 0.742826920 0.333456270 0.176454510 0.041032920 0.083680630 0.177894710 0.714935730 0.842943000 0.595637720 0.517663690 0.613699890 0.588957630 0.210920070 0.833603300 0.177780440 0.541711440 0.583599430 0.176486140 0.215970550 0.861810350 0.589419440 0.044277730 0.591649360 0.593643060 0.743152150 0.833644600 0.176551940 0.040989070 0.583626180 0.177868350 0.715020140 0.011470760 0.593172510 0.152774630 0.932919840 0.174498370 0.601853120 0.182472660 0.173120630 0.155816290 0.261364430 0.593235740 0.106198380 0.013690490 0.621355350 0.741048020 0.932561700 0.173173420 0.101278870 0.183034770 0.174542910 0.654856220 0.939542800 0.621054350 0.517421880 0.512463890 0.592988670 0.151936400 0.432971660 0.174406490 0.601738370 0.682533200 0.173059040 0.155731850 0.761781410 0.593376160 0.104540970 0.432440740 0.173050960 0.101247100 0.682990230 0.174584730 0.654914890 0.456722390 0.724556030 0.640692970 0.466997560 0.683737650 0.634746360 0.806190070 0.672036390 0.720809300 0.391824610 0.680261900 0.388537230 0.562056730 0.680733040 0.875552740 0.138877520 0.670149080 0.535715200 0.425940030 0.793573940 0.664327770 0.579995560 0.796440430 0.562197630 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) 0.84801708 0.30674921 0.06345240 0.84794992 0.38508364 0.44476331 0.09777954 0.30675539 0.19330430 0.09780931 0.38299382 0.31816567 0.85341223 0.54064065 0.43503360 0.10297273 0.53707000 0.30871720 0.84996575 0.45813936 0.06477146 0.84446021 0.22889578 0.44200215 0.09913013 0.45815707 0.19309623 0.09447145 0.22824085 0.31424714 0.34439788 0.65695400 0.52119159 0.84801599 0.30737148 0.56428738 0.84924194 0.38313858 0.93899766 0.09811900 0.30749200 0.69312336 0.09900782 0.38535595 0.81217717 0.85024152 0.53691891 0.94897530 0.09892756 0.54065894 0.82280928 0.84965417 0.46386266 0.56323437 0.84443060 0.22817226 0.94267031 0.09865653 0.46411029 0.69333779 0.09444213 0.22892056 0.81492793 0.34776782 0.30664307 0.06356722 0.34833549 0.38488311 0.44427129 0.59791356 0.30667945 0.19311958 0.59850608 0.38296759 0.31768554 0.35522023 0.53878793 0.43284241 0.60537670 0.53689992 0.30730667 0.34879259 0.45782878 0.06581568 0.34458337 0.22883526 0.44193591 0.60019886 0.45802014 0.19205488 0.59452829 0.22817572 0.31409405 0.34809258 0.30727462 0.56419924 0.34847834 0.38303656 0.93930599 0.59801580 0.30739447 0.69321712 0.59881733 0.38511771 0.81280460 0.34783140 0.53649524 0.95034703 0.59735118 0.53861340 0.82501192 0.34901807 0.46329636 0.56390429 0.34426898 0.22809546 0.94278697 0.59953764 0.46344093 0.69278198 0.59432035 0.22887184 0.81505314 0.60312597 0.65766868 0.74149921 0.36204035 0.59304242 0.51790103 0.11114024 0.58955024 0.21311947 0.33370984 0.17769585 0.54156749 0.08348751 0.17659327 0.21600494 0.36106834 0.58861861 0.04633142 0.11085630 0.59642461 0.74282692 0.33345627 0.17645451 0.04103292 0.08368063 0.17789471 0.71493573 0.84294300 0.59563772 0.51766369 0.61369989 0.58895763 0.21092007 0.83360330 0.17778044 0.54171144 0.58359943 0.17648614 0.21597055 0.86181035 0.58941944 0.04427773 0.59164936 0.59364306 0.74315215 0.83364460 0.17655194 0.04098907 0.58362618 0.17786835 0.71502014 0.01147076 0.59317251 0.15277463 0.93291984 0.17449837 0.60185312 0.18247266 0.17312063 0.15581629 0.26136443 0.59323574 0.10619838 0.01369049 0.62135535 0.74104802 0.93256170 0.17317342 0.10127887 0.18303477 0.17454291 0.65485622 0.93954280 0.62105435 0.51742188 0.51246389 0.59298867 0.15193640 0.43297166 0.17440649 0.60173837 0.68253320 0.17305904 0.15573185 0.76178141 0.59337616 0.10454097 0.43244074 0.17305096 0.10124710 0.68299023 0.17458473 0.65491489 0.45672239 0.72455603 0.64069297 0.46699756 0.68373765 0.63474636 0.80619007 0.67203639 0.72080930 0.39182461 0.68026190 0.38853723 0.56205673 0.68073304 0.87555274 0.13887752 0.67014908 0.53571520 0.42594003 0.79357394 0.66432777 0.57999556 0.79644043 0.56219763 position of ions in cartesian coordinates (Angst): 6.49843969 7.76879184 0.68765016 6.49792503 9.75270528 4.82001563 0.74929439 7.76894836 2.09488896 0.74952252 9.69977808 3.44804409 6.53978326 13.69237323 4.71457223 0.78909033 13.60194223 3.34564856 6.51337254 11.60292906 0.70194515 6.47118304 5.79706030 4.79009222 0.75964410 11.60337759 2.09263405 0.72394417 5.78047342 3.40557796 2.63915539 16.63814839 5.64828877 6.49843133 7.78455158 6.11532905 6.50782591 9.70344430 10.17616178 0.75189571 7.78760389 7.51155806 0.75870683 9.75960186 8.80177516 6.51548579 13.59811570 10.28429206 0.75809179 13.69283645 8.91699810 6.51098487 11.74787850 6.10391731 6.47095613 5.77873629 10.21596324 0.75601486 11.75415003 7.51388190 0.72371949 5.79768789 8.83158586 2.66497958 7.76610372 0.68889449 2.66932969 9.74762662 4.81468348 4.58187140 7.76702509 2.09288710 4.58641194 9.69911378 3.44284080 2.72208814 13.64545087 4.69082574 4.63906219 13.59763475 3.33036228 2.67283250 11.59506325 0.71326164 2.64057682 5.79552756 4.78937436 4.59938388 11.59990967 2.08134867 4.55592974 5.77882392 3.40391888 2.66746825 7.78209848 6.11437386 2.67042437 9.70086053 10.17950323 4.58265488 7.78513383 7.51257417 4.58879708 9.75356815 8.80857478 2.66546680 13.58738575 10.29915785 4.57756183 13.64103069 8.94086868 2.67456037 11.73353627 6.11117741 2.63816762 5.77679124 10.21722752 4.59431689 11.73719768 7.50785844 4.55433627 5.79645399 8.83294279 4.62181462 16.65624852 8.03581973 2.77435141 15.01951094 5.61262812 0.85167877 14.93106729 2.30963111 2.55725187 4.50036064 5.86910770 0.63977314 4.47243647 2.34090170 2.76690280 14.90747264 0.50210564 0.84950291 15.10516896 8.05020847 2.55530874 4.46892221 0.44468442 0.64125304 4.50539700 7.74794439 6.45955650 15.08524002 5.61005600 4.70284363 14.91605873 2.28579564 6.38798545 4.50250298 5.87066772 4.47218079 4.46972328 2.34052900 6.60413889 14.92775462 0.47984927 4.53386821 15.03472287 8.05373307 6.38830193 4.47138974 0.44420921 4.47238578 4.50472941 7.74885916 0.08790158 15.02280562 1.65565839 7.14905803 4.41938062 6.52243874 1.39830624 4.38448770 1.68862165 2.00286176 15.02440700 1.15089946 0.10491159 15.73656987 8.03093007 7.14631356 4.38582467 1.09758545 1.40261375 4.42050865 7.09684712 7.19981043 15.72894668 5.60743544 3.92706204 15.01814965 1.64657427 3.31790513 4.41705365 6.52119517 5.23032016 4.38292786 1.68770655 5.83760712 15.02796330 1.13293767 3.31383663 4.38272322 1.09724115 5.23382243 4.42156779 7.09748294 3.49990935 18.35025093 6.94335630 3.57864900 17.31647647 6.87891134 6.17791513 17.02012802 7.81159779 3.00259117 17.22844893 4.21067898 4.30709693 17.24038112 9.48859269 1.06423232 16.97232963 5.80568491 3.26402104 20.09821232 7.19949277 4.44456398 20.17080962 6.09268189 -------------------------------------------------------------------------------------------------------- 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 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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 2354 Maximum index for augmentation-charges 4217 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2088402E+04 (-0.1160642E+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 = 21735.75685548 -Hartree energ DENC = -35919.36995233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70447508 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00344378 eigenvalues EBANDS = -537.78003961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.40213528 eV energy without entropy = 2088.39869151 energy(sigma->0) = 2088.40098736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229653E+04 (-0.2142205E+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 = 21735.75685548 -Hartree energ DENC = -35919.36995233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70447508 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00662838 eigenvalues EBANDS = -2767.43645902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.25109953 eV energy without entropy = -141.25772791 energy(sigma->0) = -141.25330899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3204594E+03 (-0.3168951E+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 = 21735.75685548 -Hartree energ DENC = -35919.36995233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70447508 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00144317 eigenvalues EBANDS = -3087.88781411 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.71052617 eV energy without entropy = -461.70908300 energy(sigma->0) = -461.71004511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1355326E+02 (-0.1333973E+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 = 21735.75685548 -Hartree energ DENC = -35919.36995233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70447508 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00386517 eigenvalues EBANDS = -3101.43865127 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.26378533 eV energy without entropy = -475.25992016 energy(sigma->0) = -475.26249694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5241286E+00 (-0.5236482E+00) number of electron 325.9999795 magnetization augmentation part 12.3807512 magnetization Broyden mixing: rms(total) = 0.43535E+01 rms(broyden)= 0.43504E+01 rms(prec ) = 0.45634E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -35919.36995233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70447508 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00331259 eigenvalues EBANDS = -3101.96333247 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.78791395 eV energy without entropy = -475.78460136 energy(sigma->0) = -475.78680975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1666136E+02 (-0.2433417E+02) number of electron 325.9999813 magnetization augmentation part 7.8860602 magnetization Broyden mixing: rms(total) = 0.41198E+01 rms(broyden)= 0.41178E+01 rms(prec ) = 0.45144E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5391 0.5391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36303.05306864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.20448095 PAW double counting = 19959.87307259 -19291.58058000 entropy T*S EENTRO = 0.05005691 eigenvalues EBANDS = -2722.25924319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -459.12655169 eV energy without entropy = -459.17660860 energy(sigma->0) = -459.14323733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.9287874E+01 (-0.4315805E+01) number of electron 325.9999837 magnetization augmentation part 9.3996247 magnetization Broyden mixing: rms(total) = 0.19782E+01 rms(broyden)= 0.19758E+01 rms(prec ) = 0.20751E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7730 1.1537 0.3923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36344.68515959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56324918 PAW double counting = 23601.61457525 -22931.24771388 entropy T*S EENTRO = -0.02938237 eigenvalues EBANDS = -2671.69297586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.83867759 eV energy without entropy = -449.80929522 energy(sigma->0) = -449.82888346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.4458144E+01 (-0.8192940E+00) number of electron 325.9999836 magnetization augmentation part 9.4900030 magnetization Broyden mixing: rms(total) = 0.11079E+01 rms(broyden)= 0.11077E+01 rms(prec ) = 0.12000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1180 0.4270 0.9387 1.9882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36387.32571730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.09526648 PAW double counting = 29045.62609960 -28375.98322496 entropy T*S EENTRO = -0.02375708 eigenvalues EBANDS = -2628.40792969 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38053327 eV energy without entropy = -445.35677619 energy(sigma->0) = -445.37261424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.9917851E+00 (-0.2139321E+01) number of electron 325.9999840 magnetization augmentation part 8.8996704 magnetization Broyden mixing: rms(total) = 0.96976E+00 rms(broyden)= 0.96225E+00 rms(prec ) = 0.10089E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9142 1.9879 0.9660 0.3990 0.3041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36423.91766808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.42827651 PAW double counting = 34677.23031678 -34008.64229283 entropy T*S EENTRO = 0.02943618 eigenvalues EBANDS = -2598.13911662 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.37231838 eV energy without entropy = -446.40175456 energy(sigma->0) = -446.38213044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.5119720E+00 (-0.1391369E+00) number of electron 325.9999841 magnetization augmentation part 8.9046304 magnetization Broyden mixing: rms(total) = 0.83381E+00 rms(broyden)= 0.83349E+00 rms(prec ) = 0.87171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 1.8116 0.9601 0.4378 0.8179 0.8179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36424.46073219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55592662 PAW double counting = 34798.92141647 -34130.14100438 entropy T*S EENTRO = 0.03423899 eigenvalues EBANDS = -2597.40892157 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86034638 eV energy without entropy = -445.89458537 energy(sigma->0) = -445.87175938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7916613E+00 (-0.6846275E-01) number of electron 325.9999841 magnetization augmentation part 8.9500466 magnetization Broyden mixing: rms(total) = 0.58985E+00 rms(broyden)= 0.58978E+00 rms(prec ) = 0.63058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1985 2.0778 2.0778 0.4470 1.0460 0.8715 0.6707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36418.47540529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.05352160 PAW double counting = 34142.13634589 -33472.77386061 entropy T*S EENTRO = 0.00336427 eigenvalues EBANDS = -2602.65138058 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06868504 eV energy without entropy = -445.07204931 energy(sigma->0) = -445.06980646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.1231154E+00 (-0.3734117E+00) number of electron 325.9999833 magnetization augmentation part 9.7274289 magnetization Broyden mixing: rms(total) = 0.14061E+01 rms(broyden)= 0.13960E+01 rms(prec ) = 0.15282E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0053 2.3063 1.1524 1.1524 0.8238 0.8238 0.4276 0.3510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36427.91646465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.15001398 PAW double counting = 33998.79916739 -33328.86539976 entropy T*S EENTRO = 0.00763785 eigenvalues EBANDS = -2593.75925413 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.94556963 eV energy without entropy = -444.95320748 energy(sigma->0) = -444.94811558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4839191E+00 (-0.1106628E+01) number of electron 325.9999842 magnetization augmentation part 9.0073721 magnetization Broyden mixing: rms(total) = 0.34362E+00 rms(broyden)= 0.31419E+00 rms(prec ) = 0.35756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0058 2.3950 1.2074 1.2074 0.8305 0.8305 0.8738 0.4401 0.2620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36426.88718082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99578232 PAW double counting = 34634.71730650 -33965.06891840 entropy T*S EENTRO = 0.00791024 eigenvalues EBANDS = -2594.86528006 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.46165054 eV energy without entropy = -444.46956078 energy(sigma->0) = -444.46428729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5431756E-01 (-0.1342829E-01) number of electron 325.9999842 magnetization augmentation part 8.9902848 magnetization Broyden mixing: rms(total) = 0.30540E+00 rms(broyden)= 0.30418E+00 rms(prec ) = 0.34676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 2.3545 0.9725 0.9725 1.1567 1.1567 0.8422 0.5848 0.4290 0.2994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36431.72034160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00818114 PAW double counting = 34765.19467629 -34095.57708591 entropy T*S EENTRO = 0.01853621 eigenvalues EBANDS = -2590.07866393 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51596810 eV energy without entropy = -444.53450431 energy(sigma->0) = -444.52214683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.7511797E-01 (-0.1859469E-02) number of electron 325.9999841 magnetization augmentation part 9.0330043 magnetization Broyden mixing: rms(total) = 0.23508E+00 rms(broyden)= 0.23506E+00 rms(prec ) = 0.26819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 2.3387 1.2897 1.2897 1.0646 1.0646 0.7073 0.7073 0.6941 0.4376 0.2841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36434.71731116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03348390 PAW double counting = 34798.90893414 -34129.28840593 entropy T*S EENTRO = -0.00560950 eigenvalues EBANDS = -2587.01067126 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44085013 eV energy without entropy = -444.43524062 energy(sigma->0) = -444.43898029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.3677414E-01 (-0.9817258E-03) number of electron 325.9999841 magnetization augmentation part 9.1160598 magnetization Broyden mixing: rms(total) = 0.70425E-01 rms(broyden)= 0.67782E-01 rms(prec ) = 0.80483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 2.3525 1.5240 1.5240 1.0823 1.0823 0.7803 0.7803 0.4364 0.6882 0.6882 0.2849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36438.16717676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05335803 PAW double counting = 34801.27887353 -34131.65188329 entropy T*S EENTRO = -0.02949193 eigenvalues EBANDS = -2583.52648526 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40407599 eV energy without entropy = -444.37458406 energy(sigma->0) = -444.39424535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1799792E-01 (-0.7376519E-03) number of electron 325.9999841 magnetization augmentation part 9.0952594 magnetization Broyden mixing: rms(total) = 0.11141E+00 rms(broyden)= 0.11140E+00 rms(prec ) = 0.12834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0974 2.6389 1.8099 1.6088 1.6088 0.9095 0.9095 0.8739 0.7122 0.7122 0.4370 0.6637 0.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36440.19524732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11487619 PAW double counting = 34842.69274305 -34173.08512947 entropy T*S EENTRO = -0.02644957 eigenvalues EBANDS = -2581.56159647 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42207391 eV energy without entropy = -444.39562434 energy(sigma->0) = -444.41325738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.4282331E-02 (-0.2190579E-01) number of electron 325.9999840 magnetization augmentation part 9.1717910 magnetization Broyden mixing: rms(total) = 0.74350E-01 rms(broyden)= 0.71468E-01 rms(prec ) = 0.79008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0989 2.5326 2.5326 1.4499 1.4499 0.9566 0.9566 0.9305 0.9305 0.6667 0.6667 0.2842 0.4384 0.4903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36448.51070744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27447346 PAW double counting = 34941.15242021 -34271.57883700 entropy T*S EENTRO = -0.01982290 eigenvalues EBANDS = -2573.37404759 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41779158 eV energy without entropy = -444.39796867 energy(sigma->0) = -444.41118394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5838784E-02 (-0.4341934E-03) number of electron 325.9999840 magnetization augmentation part 9.1654244 magnetization Broyden mixing: rms(total) = 0.47146E-01 rms(broyden)= 0.47115E-01 rms(prec ) = 0.52604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0553 2.4372 2.4372 1.4510 1.4510 0.9747 0.9747 0.9687 0.9687 0.6375 0.6375 0.5570 0.5570 0.4370 0.2844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36449.38790466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27290800 PAW double counting = 34927.52212961 -34257.95004283 entropy T*S EENTRO = -0.01882089 eigenvalues EBANDS = -2572.50062929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42363036 eV energy without entropy = -444.40480947 energy(sigma->0) = -444.41735673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1618687E-02 (-0.7766168E-04) number of electron 325.9999840 magnetization augmentation part 9.1539697 magnetization Broyden mixing: rms(total) = 0.19964E-01 rms(broyden)= 0.19828E-01 rms(prec ) = 0.22478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1216 2.5057 2.2215 1.7165 1.7165 1.0548 1.0548 1.0252 1.0252 0.9604 0.9604 0.6574 0.6574 0.4375 0.5461 0.2843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36449.78069436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29359733 PAW double counting = 34935.13322103 -34265.56560963 entropy T*S EENTRO = -0.01956518 eigenvalues EBANDS = -2572.12169055 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42201167 eV energy without entropy = -444.40244649 energy(sigma->0) = -444.41548995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) :-0.1848972E-02 (-0.6301012E-04) number of electron 325.9999840 magnetization augmentation part 9.1502303 magnetization Broyden mixing: rms(total) = 0.12638E-01 rms(broyden)= 0.12589E-01 rms(prec ) = 0.14353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 2.6162 2.6162 1.9745 1.9745 1.1785 1.1785 0.9655 0.9655 0.8790 0.8790 0.8520 0.6588 0.6588 0.2843 0.4374 0.5524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36451.00891568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31801373 PAW double counting = 34929.89061151 -34260.31707002 entropy T*S EENTRO = -0.01984390 eigenvalues EBANDS = -2570.92538597 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42386064 eV energy without entropy = -444.40401675 energy(sigma->0) = -444.41724601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.7684341E-03 (-0.3085194E-04) number of electron 325.9999840 magnetization augmentation part 9.1479301 magnetization Broyden mixing: rms(total) = 0.10274E-01 rms(broyden)= 0.10254E-01 rms(prec ) = 0.11424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1851 3.1437 2.5921 2.0141 2.0141 1.2358 1.2358 0.9384 0.9384 0.8566 0.8566 0.8624 0.8624 0.6642 0.6642 0.4374 0.2843 0.5455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36451.32860367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31428201 PAW double counting = 34917.05183424 -34247.47172799 entropy T*S EENTRO = -0.02023500 eigenvalues EBANDS = -2570.60890835 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42462908 eV energy without entropy = -444.40439408 energy(sigma->0) = -444.41788408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.7547792E-03 (-0.9974857E-05) number of electron 325.9999840 magnetization augmentation part 9.1506917 magnetization Broyden mixing: rms(total) = 0.14965E-01 rms(broyden)= 0.14958E-01 rms(prec ) = 0.16738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1802 2.6350 2.6350 2.0595 2.0595 1.2385 1.2117 1.2117 1.0230 1.0230 0.9641 0.9641 0.8120 0.8120 0.6614 0.6614 0.2843 0.4374 0.5492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36451.94270007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31555551 PAW double counting = 34913.32468327 -34243.74360651 entropy T*S EENTRO = -0.01986149 eigenvalues EBANDS = -2569.99818426 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42538386 eV energy without entropy = -444.40552237 energy(sigma->0) = -444.41876336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2709166E-06 (-0.1463652E-04) number of electron 325.9999840 magnetization augmentation part 9.1461474 magnetization Broyden mixing: rms(total) = 0.33742E-02 rms(broyden)= 0.31531E-02 rms(prec ) = 0.35801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 2.8827 2.2887 2.0002 2.0002 1.6730 1.6730 1.0116 1.0116 0.9620 0.9620 0.9561 0.8647 0.8647 0.8214 0.6615 0.6615 0.2843 0.4374 0.5489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36452.06758026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31686860 PAW double counting = 34911.31512527 -34241.73537065 entropy T*S EENTRO = -0.02084697 eigenvalues EBANDS = -2569.87230980 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42538413 eV energy without entropy = -444.40453716 energy(sigma->0) = -444.41843514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.4539811E-03 (-0.4758234E-05) number of electron 325.9999840 magnetization augmentation part 9.1449172 magnetization Broyden mixing: rms(total) = 0.15740E-02 rms(broyden)= 0.15185E-02 rms(prec ) = 0.17614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2157 3.3510 2.4977 1.9173 1.9173 1.4224 1.4224 1.3656 1.3656 1.0428 1.0428 0.9603 0.9603 0.8578 0.8578 0.6597 0.6597 0.7417 0.2843 0.5493 0.4374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36452.45587886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32255153 PAW double counting = 34912.43057556 -34242.85176548 entropy T*S EENTRO = -0.02100178 eigenvalues EBANDS = -2569.48904876 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42583811 eV energy without entropy = -444.40483633 energy(sigma->0) = -444.41883752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2911903E-03 (-0.5553922E-05) number of electron 325.9999840 magnetization augmentation part 9.1443641 magnetization Broyden mixing: rms(total) = 0.89650E-03 rms(broyden)= 0.88645E-03 rms(prec ) = 0.10447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2457 3.2611 2.4899 2.0007 2.0007 1.9283 1.7028 1.7028 1.0380 1.0380 0.9651 0.9651 0.8942 0.8942 0.9059 0.9059 0.8745 0.6608 0.6608 0.2843 0.4374 0.5491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36452.84564228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32500468 PAW double counting = 34911.48882250 -34241.90895833 entropy T*S EENTRO = -0.02104782 eigenvalues EBANDS = -2569.10303774 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42612930 eV energy without entropy = -444.40508148 energy(sigma->0) = -444.41911336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1278486E-03 (-0.1579170E-05) number of electron 325.9999840 magnetization augmentation part 9.1452503 magnetization Broyden mixing: rms(total) = 0.18066E-02 rms(broyden)= 0.18027E-02 rms(prec ) = 0.20443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 5.1960 2.7221 2.4916 2.0852 2.0852 1.3581 1.3581 1.0708 1.0708 0.9848 0.9848 1.1007 0.9514 0.9514 0.8634 0.8634 0.8425 0.6606 0.6606 0.2843 0.4374 0.5492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36452.98847769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32295119 PAW double counting = 34909.55323382 -34239.97230334 entropy T*S EENTRO = -0.02095279 eigenvalues EBANDS = -2568.95943802 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42625715 eV energy without entropy = -444.40530436 energy(sigma->0) = -444.41927288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.7464751E-04 (-0.1758995E-05) number of electron 325.9999840 magnetization augmentation part 9.1445150 magnetization Broyden mixing: rms(total) = 0.54037E-03 rms(broyden)= 0.50892E-03 rms(prec ) = 0.54816E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 5.7259 2.6462 2.2340 1.9577 1.9577 1.5435 1.3762 1.3762 1.0398 1.0398 0.9893 0.9893 0.9887 0.9887 0.8350 0.8350 0.8474 0.8474 0.6608 0.6608 0.2843 0.4374 0.5492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36453.20311804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32454818 PAW double counting = 34909.66923267 -34240.08859680 entropy T*S EENTRO = -0.02111678 eigenvalues EBANDS = -2568.74601072 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42633180 eV energy without entropy = -444.40521502 energy(sigma->0) = -444.41929287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1891095E-04 (-0.2972544E-06) number of electron 325.9999840 magnetization augmentation part 9.1448213 magnetization Broyden mixing: rms(total) = 0.52023E-03 rms(broyden)= 0.51900E-03 rms(prec ) = 0.60838E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 6.1086 2.5044 2.5044 2.0599 2.0599 1.8478 1.8478 1.0555 1.0555 1.2078 1.2078 0.9849 0.9849 0.9384 0.9384 0.8288 0.8288 0.8844 0.8193 0.6606 0.6606 0.2843 0.4374 0.5492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36453.23410242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32405437 PAW double counting = 34909.53002870 -34239.94913420 entropy T*S EENTRO = -0.02106608 eigenvalues EBANDS = -2568.71486076 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42635071 eV energy without entropy = -444.40528462 energy(sigma->0) = -444.41932868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1880413E-04 (-0.2389490E-06) number of electron 325.9999840 magnetization augmentation part 9.1448860 magnetization Broyden mixing: rms(total) = 0.61167E-03 rms(broyden)= 0.61157E-03 rms(prec ) = 0.68424E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 6.6116 2.9447 2.7657 2.0701 2.0701 1.7918 1.7918 1.0539 1.0539 1.1181 1.1181 0.9921 0.9921 0.2843 1.0063 1.0063 0.4374 0.6607 0.6607 0.8619 0.8619 0.8741 0.8741 0.8480 0.5492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36453.25755119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32427790 PAW double counting = 34909.82806868 -34240.24690938 entropy T*S EENTRO = -0.02106087 eigenvalues EBANDS = -2568.69192434 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42636951 eV energy without entropy = -444.40530864 energy(sigma->0) = -444.41934922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1048115E-04 (-0.1235053E-06) number of electron 325.9999840 magnetization augmentation part 9.1446196 magnetization Broyden mixing: rms(total) = 0.28161E-03 rms(broyden)= 0.27733E-03 rms(prec ) = 0.29540E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 6.9609 2.8184 2.8184 1.9333 1.9333 1.7753 1.7753 1.4743 1.0577 1.0577 1.1978 1.1978 0.9941 0.9941 0.2843 0.9775 0.9775 0.4374 0.6607 0.6607 0.5492 0.8714 0.8714 0.8733 0.8733 0.7964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36453.27643135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32469003 PAW double counting = 34910.39896587 -34240.81794411 entropy T*S EENTRO = -0.02109963 eigenvalues EBANDS = -2568.67329048 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42637999 eV energy without entropy = -444.40528036 energy(sigma->0) = -444.41934678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4265181E-05 (-0.5279276E-07) number of electron 325.9999840 magnetization augmentation part 9.1446196 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.75685548 -Hartree energ DENC = -36453.29080685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32489158 PAW double counting = 34910.52661225 -34240.94579176 entropy T*S EENTRO = -0.02109254 eigenvalues EBANDS = -2568.65892661 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42638426 eV energy without entropy = -444.40529172 energy(sigma->0) = -444.41935341 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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0.111E-02 -.318E-02 ----------------------------------------------------------------------------------------------- -.743E+02 -.214E+00 0.524E+00 0.000E+00 -.227E-11 -.284E-13 0.743E+02 0.205E+00 -.520E+00 0.558E-03 -.274E-01 0.660E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49844 7.76879 0.68765 0.001652 -0.004391 0.002159 6.49793 9.75271 4.82002 0.002260 0.000887 0.008792 0.74929 7.76895 2.09489 0.001476 -0.004385 -0.001474 0.74952 9.69978 3.44804 0.002126 -0.004472 -0.003239 6.53978 13.69237 4.71457 -0.003654 -0.015012 -0.005440 0.78909 13.60194 3.34565 -0.006526 0.000229 -0.007378 6.51337 11.60293 0.70195 -0.001632 0.001087 0.001214 6.47118 5.79706 4.79009 0.002111 0.000199 0.001833 0.75964 11.60338 2.09263 0.004982 0.002820 0.004811 0.72394 5.78047 3.40558 0.001575 -0.000201 -0.002788 2.63916 16.63815 5.64829 0.037876 0.022269 0.053089 6.49843 7.78455 6.11533 -0.001090 -0.001906 -0.003013 6.50783 9.70344 10.17616 -0.002369 -0.006997 0.004649 0.75190 7.78760 7.51156 0.002304 0.000129 0.002281 0.75871 9.75960 8.80178 0.003955 0.002489 -0.009298 6.51549 13.59812 10.28429 -0.004308 -0.002781 0.009925 0.75809 13.69284 8.91700 -0.003473 0.020588 -0.012098 6.51098 11.74788 6.10392 0.003365 0.000997 -0.000253 6.47096 5.77874 10.21596 0.000849 0.001397 0.003039 0.75601 11.75415 7.51388 0.002561 0.001580 -0.000473 0.72372 5.79769 8.83159 0.001563 -0.000914 -0.002175 2.66498 7.76610 0.68889 0.001054 0.001066 0.002344 2.66933 9.74763 4.81468 0.000078 0.006300 0.013287 4.58187 7.76703 2.09289 0.005194 -0.005132 -0.004214 4.58641 9.69911 3.44284 -0.002858 -0.004708 -0.002998 2.72209 13.64545 4.69083 -0.004237 0.005744 0.010668 4.63906 13.59763 3.33036 0.004578 -0.002461 -0.008423 2.67283 11.59506 0.71326 0.001637 0.000080 -0.007887 2.64058 5.79553 4.78937 0.002804 -0.002132 0.002010 4.59938 11.59991 2.08135 -0.005834 0.004698 0.011128 4.55593 5.77882 3.40392 0.004509 0.002480 -0.000668 2.66747 7.78210 6.11437 0.002012 0.002406 -0.003483 2.67042 9.70086 10.17950 0.003742 -0.003733 0.006329 4.58265 7.78513 7.51257 0.002059 0.000388 0.005283 4.58880 9.75357 8.80857 -0.001910 0.001170 -0.010545 2.66547 13.58739 10.29916 -0.005325 0.008251 0.008296 4.57756 13.64103 8.94087 -0.003645 -0.013659 0.006167 2.67456 11.73354 6.11118 -0.000804 -0.007313 0.004422 2.63817 5.77679 10.21723 0.001688 0.000217 0.002633 4.59432 11.73720 7.50786 -0.003022 -0.000128 0.001440 4.55434 5.79645 8.83294 0.003792 0.000301 -0.002264 4.62181 16.65625 8.03582 -0.092409 0.026347 -0.058228 2.77435 15.01951 5.61263 0.002816 -0.039134 -0.001348 0.85168 14.93107 2.30963 0.005581 -0.001440 0.005208 2.55725 4.50036 5.86911 0.000994 -0.002509 -0.001309 0.63977 4.47244 2.34090 0.000585 0.000798 0.000873 2.76690 14.90747 0.50211 0.003407 -0.006335 -0.006096 0.84950 15.10517 8.05021 0.062793 -0.074521 0.015765 2.55531 4.46892 0.44468 0.000118 -0.000902 -0.001715 0.64125 4.50540 7.74794 0.000771 0.001771 0.001855 6.45956 15.08524 5.61006 0.051840 0.060769 0.000393 4.70284 14.91606 2.28580 0.004070 -0.001585 0.008251 6.38799 4.50250 5.87067 0.000827 0.000500 -0.001489 4.47218 4.46972 2.34053 0.000543 0.001295 0.000380 6.60414 14.92775 0.47985 0.000350 -0.006512 -0.008850 4.53387 15.03472 8.05373 -0.011425 -0.019251 -0.011657 6.38830 4.47139 0.44421 0.001654 0.003189 -0.002137 4.47239 4.50473 7.74886 0.000890 -0.001639 0.002085 0.08790 15.02281 1.65566 -0.004129 -0.001347 0.003741 7.14906 4.41938 6.52244 0.002355 0.000601 0.000097 1.39831 4.38449 1.68862 0.002382 0.002150 0.000149 2.00286 15.02441 1.15090 -0.001918 -0.005318 -0.000809 0.10491 15.73657 8.03093 -0.082466 0.047424 0.002312 7.14631 4.38582 1.09759 0.001376 0.002268 -0.001509 1.40261 4.42051 7.09685 0.002209 0.001937 0.000252 7.19981 15.72895 5.60744 -0.061057 -0.047467 -0.004166 3.92706 15.01815 1.64657 -0.003476 0.002284 -0.000887 3.31791 4.41705 6.52120 0.002149 0.001131 0.000643 5.23032 4.38293 1.68771 0.002182 0.002616 -0.000021 5.83761 15.02796 1.13294 -0.000589 0.003130 0.001790 3.31384 4.38272 1.09724 0.002361 0.001501 -0.000697 5.23382 4.42157 7.09748 0.001573 0.000248 0.000336 3.49991 18.35025 6.94336 -0.018944 0.106065 0.010284 3.57865 17.31648 6.87891 0.004701 -0.136326 0.025957 6.17792 17.02013 7.81160 0.027730 0.013488 -0.002215 3.00259 17.22845 4.21068 0.004099 0.008266 -0.022120 4.30710 17.24038 9.48859 0.001646 -0.006614 0.005140 1.06423 16.97233 5.80568 0.007261 0.004544 -0.014202 3.26402 20.09821 7.19949 0.003548 0.002485 -0.006397 4.44456 20.17081 6.09268 0.022488 0.048645 -0.017343 ----------------------------------------------------------------------------------- total drift: -0.027255 -0.036611 0.004509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4263842574 eV energy without entropy= -444.4052917178 energy(sigma->0) = -444.41935341 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.705 0.926 0.163 1.793 6 0.709 0.928 0.151 1.788 7 0.725 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.059 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.954 0.484 2.067 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.717 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.930 0.151 1.790 17 0.705 0.924 0.162 1.791 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.771 20 0.725 0.919 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.709 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.918 0.164 1.787 27 0.709 0.929 0.152 1.790 28 0.725 0.942 0.060 1.726 29 0.706 0.916 0.148 1.770 30 0.725 0.941 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.709 0.930 0.152 1.791 37 0.704 0.920 0.166 1.790 38 0.724 0.921 0.056 1.701 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.955 0.486 2.068 43 1.236 2.976 0.005 4.217 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.245 2.941 0.010 4.196 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.194 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.978 0.005 4.218 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 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 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.146 0.004 0.000 0.150 74 0.959 2.263 0.008 3.230 75 1.472 3.754 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.503 3.556 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.40 5.01 177.23 total amount of memory used by VASP MPI-rank0 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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): 805.601 User time (sec): 803.237 System time (sec): 2.364 Elapsed time (sec): 805.854 Maximum memory used (kb): 1592948. Average memory used (kb): N/A Minor page faults: 182301 Major page faults: 0 Voluntary context switches: 10035