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 14:41:34 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- 12 2.36 4 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 3 2.36 23 2.36 5 0.854 0.541 0.435- 51 1.66 6 2.35 27 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 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 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 2.37 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.346 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 35 2.36 1 2.36 15 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 33 2.36 13 2.36 20 2.37 16 0.849 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.098 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 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 0.063- 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 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.356 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.39 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 0.344 0.229 0.442- 45 1.69 10 2.36 31 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 0.594 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 22 2.36 15 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 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 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 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.62 74 1.69 43 0.364 0.593 0.518- 11 1.62 26 1.65 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.333 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 0.112 0.596 0.742- 63 0.98 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.591 0.594 0.743- 42 1.62 37 1.65 57 0.833 0.176 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 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 0.016 0.622 0.740- 48 0.98 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.519- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 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 0.458 0.725 0.640- 74 1.03 74 0.470 0.684 0.633- 73 1.03 11 1.69 42 1.69 75 0.808 0.672 0.721- 42 1.62 76 0.392 0.680 0.387- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.141 0.671 0.538- 11 1.62 79 0.422 0.793 0.667- 80 1.62 80 0.578 0.796 0.566- 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) 0.847818290 0.306660110 0.063411170 0.848048600 0.385023610 0.444740700 0.097679010 0.306686570 0.193219190 0.097974050 0.382910590 0.318084610 0.853517410 0.540665990 0.434793810 0.103389740 0.537127520 0.308815300 0.849209710 0.457945080 0.065013010 0.844228480 0.228851550 0.441956650 0.099118760 0.458143580 0.193093690 0.094257420 0.228206090 0.314257040 0.345648590 0.657272770 0.521305820 0.847706820 0.307307920 0.564224920 0.849066090 0.383022290 0.938977580 0.097788950 0.307375060 0.693121430 0.098917650 0.385268220 0.812031760 0.849196530 0.536720590 0.948855380 0.098158450 0.540662420 0.822530530 0.849724170 0.463874910 0.562902680 0.844172250 0.228102800 0.942730290 0.098629770 0.464030360 0.693287800 0.094180530 0.228870610 0.815011240 0.347604520 0.306612230 0.063424170 0.348390580 0.384823340 0.444399640 0.597716720 0.306551130 0.193002780 0.598468630 0.382754280 0.317754410 0.355600790 0.539255660 0.433450770 0.605180900 0.536896770 0.307334690 0.348740430 0.457852330 0.065536820 0.344386450 0.228756950 0.441912890 0.599543120 0.457904550 0.192498450 0.594321050 0.228081340 0.314024390 0.347844980 0.307188690 0.564246740 0.348442540 0.383013770 0.939226800 0.597812610 0.307386530 0.693283400 0.598751940 0.385206530 0.812589480 0.347297930 0.536512210 0.949890870 0.596653970 0.539053240 0.824365000 0.349136280 0.463370080 0.563736610 0.344024500 0.228058130 0.942813310 0.599629690 0.463653420 0.692788870 0.594089710 0.228860680 0.815146600 0.604130080 0.658127420 0.740879730 0.364210280 0.593485380 0.517895200 0.111483840 0.589526530 0.212922220 0.333365440 0.177629780 0.541593950 0.083183280 0.176553980 0.216029480 0.360870140 0.588580640 0.046071480 0.112453940 0.596210140 0.742318010 0.333143110 0.176432010 0.041103700 0.083381270 0.177863270 0.714982000 0.842602130 0.595788690 0.517247520 0.613631480 0.588768230 0.210389310 0.833337260 0.177784160 0.541801240 0.583371320 0.176395420 0.215895050 0.862049560 0.589129180 0.044433220 0.591292560 0.594122880 0.742680870 0.833393680 0.176499320 0.041087200 0.583305470 0.177887470 0.715034700 0.011707300 0.593076980 0.152574870 0.932620180 0.174520010 0.601991610 0.182205800 0.173089050 0.155863060 0.261235200 0.593133670 0.106050230 0.016359360 0.621648260 0.739684230 0.932295720 0.173151740 0.101416750 0.182711890 0.174531680 0.654882930 0.939891590 0.620837580 0.518539970 0.512447230 0.592820690 0.151276240 0.432562240 0.174358630 0.601828870 0.682293170 0.172986580 0.155617250 0.762038060 0.593141030 0.104664730 0.432186820 0.173003650 0.101275290 0.682653720 0.174610700 0.654911190 0.458301650 0.724913760 0.640113180 0.470151040 0.684390870 0.633236840 0.808410630 0.672225750 0.721350530 0.391689560 0.680017340 0.387176830 0.561839860 0.681116680 0.875031170 0.140768340 0.670697200 0.537702470 0.422382700 0.793342940 0.667135990 0.578017190 0.795514510 0.565770960 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) 0.84781829 0.30666011 0.06341117 0.84804860 0.38502361 0.44474070 0.09767901 0.30668657 0.19321919 0.09797405 0.38291059 0.31808461 0.85351741 0.54066599 0.43479381 0.10338974 0.53712752 0.30881530 0.84920971 0.45794508 0.06501301 0.84422848 0.22885155 0.44195665 0.09911876 0.45814358 0.19309369 0.09425742 0.22820609 0.31425704 0.34564859 0.65727277 0.52130582 0.84770682 0.30730792 0.56422492 0.84906609 0.38302229 0.93897758 0.09778895 0.30737506 0.69312143 0.09891765 0.38526822 0.81203176 0.84919653 0.53672059 0.94885538 0.09815845 0.54066242 0.82253053 0.84972417 0.46387491 0.56290268 0.84417225 0.22810280 0.94273029 0.09862977 0.46403036 0.69328780 0.09418053 0.22887061 0.81501124 0.34760452 0.30661223 0.06342417 0.34839058 0.38482334 0.44439964 0.59771672 0.30655113 0.19300278 0.59846863 0.38275428 0.31775441 0.35560079 0.53925566 0.43345077 0.60518090 0.53689677 0.30733469 0.34874043 0.45785233 0.06553682 0.34438645 0.22875695 0.44191289 0.59954312 0.45790455 0.19249845 0.59432105 0.22808134 0.31402439 0.34784498 0.30718869 0.56424674 0.34844254 0.38301377 0.93922680 0.59781261 0.30738653 0.69328340 0.59875194 0.38520653 0.81258948 0.34729793 0.53651221 0.94989087 0.59665397 0.53905324 0.82436500 0.34913628 0.46337008 0.56373661 0.34402450 0.22805813 0.94281331 0.59962969 0.46365342 0.69278887 0.59408971 0.22886068 0.81514660 0.60413008 0.65812742 0.74087973 0.36421028 0.59348538 0.51789520 0.11148384 0.58952653 0.21292222 0.33336544 0.17762978 0.54159395 0.08318328 0.17655398 0.21602948 0.36087014 0.58858064 0.04607148 0.11245394 0.59621014 0.74231801 0.33314311 0.17643201 0.04110370 0.08338127 0.17786327 0.71498200 0.84260213 0.59578869 0.51724752 0.61363148 0.58876823 0.21038931 0.83333726 0.17778416 0.54180124 0.58337132 0.17639542 0.21589505 0.86204956 0.58912918 0.04443322 0.59129256 0.59412288 0.74268087 0.83339368 0.17649932 0.04108720 0.58330547 0.17788747 0.71503470 0.01170730 0.59307698 0.15257487 0.93262018 0.17452001 0.60199161 0.18220580 0.17308905 0.15586306 0.26123520 0.59313367 0.10605023 0.01635936 0.62164826 0.73968423 0.93229572 0.17315174 0.10141675 0.18271189 0.17453168 0.65488293 0.93989159 0.62083758 0.51853997 0.51244723 0.59282069 0.15127624 0.43256224 0.17435863 0.60182887 0.68229317 0.17298658 0.15561725 0.76203806 0.59314103 0.10466473 0.43218682 0.17300365 0.10127529 0.68265372 0.17461070 0.65491119 0.45830165 0.72491376 0.64011318 0.47015104 0.68439087 0.63323684 0.80841063 0.67222575 0.72135053 0.39168956 0.68001734 0.38717683 0.56183986 0.68111668 0.87503117 0.14076834 0.67069720 0.53770247 0.42238270 0.79334294 0.66713599 0.57801719 0.79551451 0.56577096 position of ions in cartesian coordinates (Angst): 6.49691634 7.76653528 0.68720334 6.49868123 9.75118495 4.81977060 0.74852402 7.76720541 2.09396660 0.75078494 9.69767018 3.44716562 6.54058926 13.69301500 4.71197357 0.79228592 13.60339900 3.34671170 6.50757893 11.59800869 0.70456289 6.46940727 5.79594013 4.78959912 0.75955697 11.60303594 2.09260652 0.72230404 5.77959308 3.40568525 2.64873971 16.64622163 5.64952671 6.49606213 7.78294184 6.11465216 6.50647835 9.70049912 10.17594417 0.74936650 7.78464224 7.51153715 0.75801584 9.75737999 8.80019931 6.50747793 13.59309301 10.28299246 0.75219802 13.69292458 8.91397721 6.51152129 11.74818875 6.10032270 6.46897637 5.77697713 10.21661326 0.75580979 11.75212570 7.51334014 0.72171482 5.79642284 8.83248871 2.66372820 7.76532266 0.68734422 2.66975185 9.74611287 4.81607444 4.58036300 7.76377523 2.09162131 4.58612496 9.69371145 3.44358716 2.72500441 13.65729670 4.69741869 4.63756175 13.59755498 3.33066594 2.67243279 11.59565968 0.71023956 2.63906780 5.79354427 4.78912489 4.59435888 11.59698221 2.08615575 4.55434164 5.77643363 3.40316396 2.66557087 7.77992220 6.11488863 2.67015003 9.70028334 10.17864503 4.58109781 7.78493274 7.51329246 4.58829599 9.75581762 8.80624347 2.66137877 13.58781553 10.29421433 4.57221904 13.65217017 8.93385784 2.67546623 11.73540332 6.10936021 2.63629415 5.77584581 10.21751297 4.59502228 11.74257925 7.50793311 4.55256886 5.79617135 8.83395564 4.62950922 16.66786666 8.02910626 2.79097980 15.03072943 5.61256494 0.85431181 14.93046680 2.30749346 2.55461270 4.49868733 5.86939445 0.63744179 4.47144141 2.34116764 2.76538397 14.90651100 0.49928861 0.86174579 15.09973725 8.04469328 2.55290897 4.46835237 0.44545148 0.63895901 4.50460075 7.74844583 6.45694438 15.08906352 5.60554586 4.70231939 14.91126195 2.28004365 6.38594676 4.50259719 5.87164091 4.47043276 4.46742569 2.33971079 6.60597198 14.92040344 0.48153436 4.53113402 15.04687488 8.04862569 6.38637911 4.47005708 0.44527267 4.46992815 4.50521364 7.74901695 0.08971421 15.02038621 1.65349354 7.14676170 4.41992868 6.52393960 1.39626127 4.38368790 1.68912851 2.00187146 15.02182195 1.14929392 0.12536341 15.74398816 8.01615032 7.14427533 4.38527560 1.09907969 1.40013948 4.42022423 7.09713658 7.20248324 15.72345672 5.61955248 3.92693437 15.01389536 1.63941994 3.31476770 4.41584154 6.52217594 5.22848079 4.38109272 1.68646460 5.83957386 15.02200835 1.13427889 3.31189082 4.38152504 1.09754665 5.23124372 4.42222551 7.09744284 3.51201137 18.35931087 6.93707296 3.60281443 17.33302005 6.86255228 6.19493150 17.02492379 7.81746324 3.00155627 17.22225516 4.19593597 4.30543503 17.25009726 9.48294030 1.07872187 16.98621143 5.82722147 3.23676087 20.09236197 7.22992618 4.42940353 20.14735958 6.13140699 -------------------------------------------------------------------------------------------------------- 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 810239. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9224. 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 2364 Maximum index for augmentation-charges 4213 (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) : 0.2088228E+04 (-0.1160609E+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 = 21713.33067548 -Hartree energ DENC = -35897.42581014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68100354 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00285468 eigenvalues EBANDS = -537.44850135 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.22757510 eV energy without entropy = 2088.22472042 energy(sigma->0) = 2088.22662354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229422E+04 (-0.2141927E+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 = 21713.33067548 -Hartree energ DENC = -35897.42581014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68100354 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00661047 eigenvalues EBANDS = -2766.87447119 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.19463896 eV energy without entropy = -141.20124942 energy(sigma->0) = -141.19684244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3207010E+03 (-0.3171351E+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 = 21713.33067548 -Hartree energ DENC = -35897.42581014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68100354 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00056194 eigenvalues EBANDS = -3087.56833167 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.89567184 eV energy without entropy = -461.89510990 energy(sigma->0) = -461.89548453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1346082E+02 (-0.1323574E+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 = 21713.33067548 -Hartree energ DENC = -35897.42581014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68100354 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00420470 eigenvalues EBANDS = -3101.02550860 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.35649153 eV energy without entropy = -475.35228683 energy(sigma->0) = -475.35508996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4832838E+00 (-0.4829504E+00) number of electron 325.9999937 magnetization augmentation part 12.3787655 magnetization Broyden mixing: rms(total) = 0.43506E+01 rms(broyden)= 0.43475E+01 rms(prec ) = 0.45600E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -35897.42581014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68100354 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00589609 eigenvalues EBANDS = -3101.50710101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.83977533 eV energy without entropy = -475.83387924 energy(sigma->0) = -475.83780996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1700074E+02 (-0.2416167E+02) number of electron 325.9999907 magnetization augmentation part 7.8904731 magnetization Broyden mixing: rms(total) = 0.41040E+01 rms(broyden)= 0.41020E+01 rms(prec ) = 0.44957E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5412 0.5412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36281.08981443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.15928576 PAW double counting = 19952.20169682 -19283.89266034 entropy T*S EENTRO = 0.05290259 eigenvalues EBANDS = -2721.48299784 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.83903775 eV energy without entropy = -458.89194035 energy(sigma->0) = -458.85667195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1756 total energy-change (2. order) : 0.8968513E+01 (-0.4149257E+01) number of electron 325.9999956 magnetization augmentation part 9.4028383 magnetization Broyden mixing: rms(total) = 0.19795E+01 rms(broyden)= 0.19771E+01 rms(prec ) = 0.20765E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7732 1.1536 0.3928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36322.40673255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53181393 PAW double counting = 23601.42868756 -22931.04163891 entropy T*S EENTRO = -0.02982351 eigenvalues EBANDS = -2671.56538107 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.87052485 eV energy without entropy = -449.84070134 energy(sigma->0) = -449.86058368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.4457433E+01 (-0.8425825E+00) number of electron 325.9999953 magnetization augmentation part 9.5190753 magnetization Broyden mixing: rms(total) = 0.11386E+01 rms(broyden)= 0.11384E+01 rms(prec ) = 0.12392E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 0.4311 0.9322 2.0060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36365.37567100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.06105324 PAW double counting = 29023.09230275 -28353.43976758 entropy T*S EENTRO = -0.00992746 eigenvalues EBANDS = -2627.95363192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41309227 eV energy without entropy = -445.40316481 energy(sigma->0) = -445.40978312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.1210189E+01 (-0.2611278E+01) number of electron 325.9999908 magnetization augmentation part 8.8923402 magnetization Broyden mixing: rms(total) = 0.10019E+01 rms(broyden)= 0.99405E+00 rms(prec ) = 0.10418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9190 2.0101 0.9622 0.4027 0.3010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36401.01777780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.53768932 PAW double counting = 34720.33621183 -34051.79460760 entropy T*S EENTRO = 0.02705657 eigenvalues EBANDS = -2598.92440333 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.62328133 eV energy without entropy = -446.65033790 energy(sigma->0) = -446.63230018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5285471E+00 (-0.1533888E+00) number of electron 325.9999910 magnetization augmentation part 8.8551713 magnetization Broyden mixing: rms(total) = 0.90459E+00 rms(broyden)= 0.90433E+00 rms(prec ) = 0.95234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 1.7741 0.9736 0.4400 0.8256 0.8256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36401.19746971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67217518 PAW double counting = 34854.75990460 -34186.02236658 entropy T*S EENTRO = 0.02902711 eigenvalues EBANDS = -2598.54855448 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.09473421 eV energy without entropy = -446.12376131 energy(sigma->0) = -446.10440991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1172270E+01 (-0.1762076E+00) number of electron 325.9999914 magnetization augmentation part 8.9647974 magnetization Broyden mixing: rms(total) = 0.58138E+00 rms(broyden)= 0.58109E+00 rms(prec ) = 0.61956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0898 1.6823 1.6823 1.3025 0.8864 0.4489 0.5362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36395.28022702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.80721010 PAW double counting = 33973.22769576 -33303.74905032 entropy T*S EENTRO = 0.00326907 eigenvalues EBANDS = -2603.14391178 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.92246450 eV energy without entropy = -444.92573357 energy(sigma->0) = -444.92355419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1484624E+00 (-0.6005582E+00) number of electron 325.9999963 magnetization augmentation part 9.6888170 magnetization Broyden mixing: rms(total) = 0.12296E+01 rms(broyden)= 0.12194E+01 rms(prec ) = 0.13452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9947 2.3452 1.0872 1.0872 0.8312 0.8312 0.4241 0.3565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36404.72173703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.79981141 PAW double counting = 33844.05800254 -33174.10813099 entropy T*S EENTRO = -0.01641648 eigenvalues EBANDS = -2593.99808125 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.77400212 eV energy without entropy = -444.75758563 energy(sigma->0) = -444.76852996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.2427047E+00 (-0.1065565E+01) number of electron 325.9999915 magnetization augmentation part 9.0102639 magnetization Broyden mixing: rms(total) = 0.37912E+00 rms(broyden)= 0.35624E+00 rms(prec ) = 0.39565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 2.3731 1.1373 1.1373 0.7500 0.7500 0.4623 0.5067 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36405.72948863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96277373 PAW double counting = 34674.82334269 -34005.18221009 entropy T*S EENTRO = 0.00391143 eigenvalues EBANDS = -2593.62217625 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.53129743 eV energy without entropy = -444.53520886 energy(sigma->0) = -444.53260124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1283947E-02 (-0.1279474E-01) number of electron 325.9999915 magnetization augmentation part 8.9901943 magnetization Broyden mixing: rms(total) = 0.34843E+00 rms(broyden)= 0.34738E+00 rms(prec ) = 0.38823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9364 2.3306 1.1755 1.1755 0.7819 0.7819 0.7104 0.7104 0.4186 0.3429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36408.35957008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91390454 PAW double counting = 34681.19595869 -34011.54307838 entropy T*S EENTRO = 0.02045224 eigenvalues EBANDS = -2590.97279807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.53258138 eV energy without entropy = -444.55303362 energy(sigma->0) = -444.53939879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1423094E+00 (-0.2332879E-02) number of electron 325.9999921 magnetization augmentation part 9.0844159 magnetization Broyden mixing: rms(total) = 0.14677E+00 rms(broyden)= 0.14603E+00 rms(prec ) = 0.16446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0348 2.3811 1.6414 1.6414 0.9182 0.9182 0.7518 0.7518 0.5883 0.4271 0.3291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36412.54765898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91005282 PAW double counting = 34658.09070908 -33988.40057862 entropy T*S EENTRO = -0.02662696 eigenvalues EBANDS = -2586.62871899 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39027196 eV energy without entropy = -444.36364500 energy(sigma->0) = -444.38139630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1922935E-02 (-0.1559337E-02) number of electron 325.9999924 magnetization augmentation part 9.1308158 magnetization Broyden mixing: rms(total) = 0.64921E-01 rms(broyden)= 0.63670E-01 rms(prec ) = 0.70354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0841 2.5671 1.8203 1.8203 1.0111 1.0111 0.7523 0.7523 0.7173 0.7173 0.4266 0.3293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36417.64158470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01954078 PAW double counting = 34743.28278739 -34073.62440390 entropy T*S EENTRO = -0.02746555 eigenvalues EBANDS = -2581.61361859 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39219489 eV energy without entropy = -444.36472934 energy(sigma->0) = -444.38303971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.1358411E-01 (-0.5088118E-02) number of electron 325.9999927 magnetization augmentation part 9.1626760 magnetization Broyden mixing: rms(total) = 0.46565E-01 rms(broyden)= 0.44960E-01 rms(prec ) = 0.48821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1180 2.4827 2.2469 1.5636 1.5636 0.9629 0.9629 0.7932 0.7932 0.6456 0.6456 0.4266 0.3295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36423.97272688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18969327 PAW double counting = 34846.01420216 -34176.39463749 entropy T*S EENTRO = -0.01881993 eigenvalues EBANDS = -2575.43603981 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40577900 eV energy without entropy = -444.38695907 energy(sigma->0) = -444.39950569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.6579246E-02 (-0.3501629E-03) number of electron 325.9999927 magnetization augmentation part 9.1602439 magnetization Broyden mixing: rms(total) = 0.37036E-01 rms(broyden)= 0.36975E-01 rms(prec ) = 0.40819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0789 2.6007 1.9354 1.5479 1.5479 1.0488 1.0488 0.8016 0.8016 0.6432 0.6432 0.6505 0.4266 0.3294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36425.79506984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21535246 PAW double counting = 34855.10400797 -34185.49263581 entropy T*S EENTRO = -0.01882830 eigenvalues EBANDS = -2573.63773440 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41235825 eV energy without entropy = -444.39352994 energy(sigma->0) = -444.40608214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.5985548E-03 (-0.1138662E-03) number of electron 325.9999926 magnetization augmentation part 9.1515393 magnetization Broyden mixing: rms(total) = 0.15299E-01 rms(broyden)= 0.15221E-01 rms(prec ) = 0.17082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1316 2.5864 1.9019 1.9019 1.1800 1.1800 1.2150 1.2150 1.0153 0.7724 0.7724 0.6727 0.6727 0.4266 0.3295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36426.56932715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24517582 PAW double counting = 34871.00761512 -34201.40788868 entropy T*S EENTRO = -0.01959304 eigenvalues EBANDS = -2572.88029145 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41175969 eV energy without entropy = -444.39216665 energy(sigma->0) = -444.40522868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1199806E-02 (-0.3724049E-04) number of electron 325.9999926 magnetization augmentation part 9.1488826 magnetization Broyden mixing: rms(total) = 0.10292E-01 rms(broyden)= 0.10274E-01 rms(prec ) = 0.11827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 2.5627 2.5627 1.6562 1.6562 1.3924 1.3924 0.9112 0.9112 0.7881 0.7881 0.8232 0.6718 0.6718 0.4266 0.3295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36427.62333492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26703753 PAW double counting = 34876.56276559 -34206.96541671 entropy T*S EENTRO = -0.01983434 eigenvalues EBANDS = -2571.84672633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41295950 eV energy without entropy = -444.39312515 energy(sigma->0) = -444.40634805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.9812379E-03 (-0.1164412E-04) number of electron 325.9999926 magnetization augmentation part 9.1488480 magnetization Broyden mixing: rms(total) = 0.10374E-01 rms(broyden)= 0.10372E-01 rms(prec ) = 0.11675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1956 2.9306 2.3265 1.8965 1.8965 1.2803 1.2803 0.9745 0.9745 1.1104 0.7765 0.7765 0.7934 0.6787 0.6787 0.4266 0.3295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36428.43815206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27577311 PAW double counting = 34870.45553849 -34200.85785283 entropy T*S EENTRO = -0.01986185 eigenvalues EBANDS = -2571.04193528 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41394073 eV energy without entropy = -444.39407889 energy(sigma->0) = -444.40732012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.5068384E-03 (-0.1455053E-04) number of electron 325.9999926 magnetization augmentation part 9.1460079 magnetization Broyden mixing: rms(total) = 0.34125E-02 rms(broyden)= 0.33185E-02 rms(prec ) = 0.38268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1777 2.8968 2.1924 1.9249 1.9249 1.2154 1.2154 1.0783 1.0783 1.1842 0.7803 0.7803 0.8148 0.8148 0.6817 0.6817 0.4266 0.3295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36428.90718255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28148354 PAW double counting = 34869.18818261 -34199.59287435 entropy T*S EENTRO = -0.02046277 eigenvalues EBANDS = -2570.57614373 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41444757 eV energy without entropy = -444.39398480 energy(sigma->0) = -444.40762665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4874474E-03 (-0.1046911E-04) number of electron 325.9999926 magnetization augmentation part 9.1435892 magnetization Broyden mixing: rms(total) = 0.32586E-02 rms(broyden)= 0.31867E-02 rms(prec ) = 0.36361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 2.8254 2.3282 2.3282 1.5904 1.5904 1.4278 1.4278 1.0164 1.0164 1.0241 1.0241 0.7794 0.7794 0.8187 0.6788 0.6788 0.4266 0.3295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36429.24114212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28521671 PAW double counting = 34871.95335592 -34202.36054721 entropy T*S EENTRO = -0.02094152 eigenvalues EBANDS = -2570.24342648 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41493502 eV energy without entropy = -444.39399350 energy(sigma->0) = -444.40795451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5146481E-03 (-0.3374646E-05) number of electron 325.9999926 magnetization augmentation part 9.1430256 magnetization Broyden mixing: rms(total) = 0.38820E-02 rms(broyden)= 0.38762E-02 rms(prec ) = 0.42911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 4.2572 2.7967 2.2837 1.9251 1.9251 1.2383 1.2383 1.0452 1.0452 1.1280 0.7795 0.7795 0.9229 0.9229 0.8738 0.6788 0.6788 0.4266 0.3295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36429.81711877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28988159 PAW double counting = 34874.46046063 -34204.86822314 entropy T*S EENTRO = -0.02102408 eigenvalues EBANDS = -2569.67197559 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41544967 eV energy without entropy = -444.39442559 energy(sigma->0) = -444.40844164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.2988907E-03 (-0.5006817E-05) number of electron 325.9999926 magnetization augmentation part 9.1439697 magnetization Broyden mixing: rms(total) = 0.14353E-02 rms(broyden)= 0.14188E-02 rms(prec ) = 0.15242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 5.2924 2.6292 1.9899 1.9899 1.7330 1.2942 1.2942 1.3490 1.3490 1.0593 1.0593 1.1600 0.3295 0.4266 0.7791 0.7791 0.6797 0.6797 0.8132 0.8132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36430.33150432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29288054 PAW double counting = 34874.88380162 -34205.29111695 entropy T*S EENTRO = -0.02079815 eigenvalues EBANDS = -2569.16156098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41574856 eV energy without entropy = -444.39495041 energy(sigma->0) = -444.40881584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1272 total energy-change (2. order) :-0.5828599E-04 (-0.9734987E-06) number of electron 325.9999926 magnetization augmentation part 9.1446840 magnetization Broyden mixing: rms(total) = 0.63089E-03 rms(broyden)= 0.61495E-03 rms(prec ) = 0.66085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 5.3554 2.7427 2.0441 2.0441 1.9415 1.5874 1.5874 1.1667 1.1667 1.0702 1.0702 0.3295 0.4266 0.7790 0.7790 0.6794 0.6794 0.9457 0.9457 0.9363 0.8846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36430.41971939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29138603 PAW double counting = 34872.44957548 -34202.85592917 entropy T*S EENTRO = -0.02071070 eigenvalues EBANDS = -2569.07295878 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41580685 eV energy without entropy = -444.39509615 energy(sigma->0) = -444.40890328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2851378E-04 (-0.2461905E-06) number of electron 325.9999926 magnetization augmentation part 9.1449673 magnetization Broyden mixing: rms(total) = 0.62596E-03 rms(broyden)= 0.62228E-03 rms(prec ) = 0.70238E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4262 5.9015 2.5615 2.0554 2.0554 2.0399 2.0399 1.4485 1.4485 1.1798 1.1798 1.0576 1.0576 0.3295 0.4266 0.7792 0.7792 1.0137 1.0137 0.6794 0.6794 0.8251 0.8251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36430.44978783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29062445 PAW double counting = 34871.44520695 -34201.85073465 entropy T*S EENTRO = -0.02068191 eigenvalues EBANDS = -2569.04301205 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41583536 eV energy without entropy = -444.39515345 energy(sigma->0) = -444.40894139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1976484E-04 (-0.5459877E-06) number of electron 325.9999926 magnetization augmentation part 9.1449463 magnetization Broyden mixing: rms(total) = 0.47710E-03 rms(broyden)= 0.47680E-03 rms(prec ) = 0.52826E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 6.3892 2.6995 2.6995 2.2047 1.9556 1.9556 1.4388 1.4388 1.1274 1.1274 1.0631 1.0631 0.3295 0.4266 0.7794 0.7794 1.0810 0.9423 0.9423 0.6794 0.6794 0.8094 0.8094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36430.49578810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29121764 PAW double counting = 34871.49144442 -34201.89646624 entropy T*S EENTRO = -0.02069256 eigenvalues EBANDS = -2568.99811997 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41585512 eV energy without entropy = -444.39516257 energy(sigma->0) = -444.40895761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1196442E-04 (-0.1000371E-06) number of electron 325.9999926 magnetization augmentation part 9.1447994 magnetization Broyden mixing: rms(total) = 0.22068E-03 rms(broyden)= 0.21848E-03 rms(prec ) = 0.24130E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4817 6.9156 2.8001 2.8001 1.8692 1.8692 2.0057 2.0057 1.3747 1.3747 1.1168 1.1168 1.0260 1.0260 0.3295 0.4266 0.7792 0.7792 1.0456 1.0456 0.6794 0.6794 0.8634 0.8164 0.8164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36430.50238855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29082749 PAW double counting = 34871.42425151 -34201.82929947 entropy T*S EENTRO = -0.02071803 eigenvalues EBANDS = -2568.99108973 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41586709 eV energy without entropy = -444.39514906 energy(sigma->0) = -444.40896108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.9054849E-05 (-0.8988369E-07) number of electron 325.9999926 magnetization augmentation part 9.1447994 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21713.33067548 -Hartree energ DENC = -36430.51679237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29080644 PAW double counting = 34871.47902003 -34201.88421171 entropy T*S EENTRO = -0.02072940 eigenvalues EBANDS = -2568.97651882 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41587614 eV energy without entropy = -444.39514675 energy(sigma->0) = -444.40896634 -------------------------------------------------------------------------------------------------------- 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 -89.5751 2 -89.6261 3 -89.5767 4 -89.5906 5 -89.7173 6 -89.7413 7 -89.4568 8 -89.9217 9 -89.4626 10 -89.9138 11 -90.5662 12 -89.5514 13 -89.5912 14 -89.5528 15 -89.6297 16 -89.7184 17 -89.7194 18 -89.5635 19 -89.9122 20 -89.5656 21 -89.9215 22 -89.5740 23 -89.6348 24 -89.5745 25 -89.5880 26 -89.8747 27 -89.6915 28 -89.4341 29 -89.9238 30 -89.4387 31 -89.9139 32 -89.5548 33 -89.5896 34 -89.5561 35 -89.6378 36 -89.6749 37 -89.8594 38 -89.5950 39 -89.9126 40 -89.5952 41 -89.9222 42 -90.5546 43 -76.6070 44 -76.5778 45 -76.7154 46 -76.7199 47 -76.5080 48 -76.3388 49 -76.7198 50 -76.7166 51 -76.3120 52 -76.5229 53 -76.7134 54 -76.7172 55 -76.5411 56 -76.5741 57 -76.7185 58 -76.7144 59 -39.7900 60 -40.0205 61 -40.0536 62 -39.7341 63 -40.2309 64 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-.562E+01 0.559E-03 -.827E-03 0.815E-04 0.196E+03 -.700E+03 -.192E+03 -.208E+03 0.706E+03 0.203E+03 0.122E+02 -.561E+01 -.114E+02 0.895E-03 0.104E-02 -.155E-03 -.207E+03 -.681E+03 0.209E+03 0.220E+03 0.684E+03 -.220E+03 -.124E+02 -.282E+01 0.115E+02 -.681E-03 0.981E-03 0.517E-03 ----------------------------------------------------------------------------------------------- -.750E+02 -.997E+00 0.618E+00 -.171E-12 0.000E+00 -.284E-13 0.750E+02 0.944E+00 -.637E+00 0.202E-03 -.299E-02 0.522E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49692 7.76654 0.68720 0.001474 -0.001463 0.005416 6.49868 9.75118 4.81977 -0.000064 0.001887 -0.000265 0.74852 7.76721 2.09397 -0.000678 -0.000178 -0.003572 0.75078 9.69767 3.44717 0.000803 0.003673 0.000969 6.54059 13.69301 4.71197 -0.003995 0.012512 0.007707 0.79229 13.60340 3.34671 0.000125 0.020251 -0.007516 6.50758 11.59801 0.70456 0.008851 0.016593 -0.004366 6.46941 5.79594 4.78960 -0.000176 -0.002670 0.002665 0.75956 11.60304 2.09261 0.001061 0.007442 0.000459 0.72230 5.77959 3.40569 0.001536 -0.002649 -0.003784 2.64874 16.64622 5.64953 0.121672 0.173881 -0.182609 6.49606 7.78294 6.11465 -0.000603 0.000876 0.002748 6.50648 9.70050 10.17594 -0.000556 -0.000380 -0.002485 0.74937 7.78464 7.51154 0.001569 0.001896 -0.006213 0.75802 9.75738 8.80020 0.001322 0.007049 0.004799 6.50748 13.59309 10.28299 0.031766 0.033581 0.002618 0.75220 13.69292 8.91398 0.008955 -0.051260 0.025866 6.51152 11.74819 6.10032 0.001185 0.001871 0.021937 6.46898 5.77698 10.21661 0.001314 -0.002131 0.002924 0.75581 11.75213 7.51334 0.003131 0.006449 -0.010584 0.72171 5.79642 8.83249 0.001187 -0.004076 -0.001954 2.66373 7.76532 0.68734 0.000820 -0.000014 0.005326 2.66975 9.74611 4.81607 -0.002206 0.014161 0.003268 4.58036 7.76378 2.09162 -0.000091 -0.000654 -0.003499 4.58612 9.69371 3.44359 -0.003104 0.003980 0.001151 2.72500 13.65730 4.69742 -0.007982 -0.115678 -0.071659 4.63756 13.59755 3.33067 0.005889 0.010633 -0.016725 2.67243 11.59566 0.71024 -0.003778 0.000879 0.003995 2.63907 5.79354 4.78912 0.000398 -0.001641 0.001828 4.59436 11.59698 2.08616 0.001379 0.006658 -0.007556 4.55434 5.77643 3.40316 0.000878 -0.000832 -0.000699 2.66557 7.77992 6.11489 0.004196 0.006676 0.002535 2.67015 9.70028 10.17865 0.000998 -0.001200 -0.002950 4.58110 7.78493 7.51329 0.000471 0.002237 -0.003257 4.58830 9.75582 8.80624 -0.001074 0.000245 0.005598 2.66138 13.58782 10.29421 -0.005709 0.017960 0.022565 4.57222 13.65217 8.93386 0.006356 -0.041302 0.032004 2.67547 11.73540 6.10936 -0.002116 0.009938 0.018380 2.63629 5.77585 10.21751 0.000947 -0.002707 0.002256 4.59502 11.74258 7.50793 -0.005656 -0.012609 -0.021313 4.55257 5.79617 8.83396 0.001805 -0.003167 -0.001715 4.62951 16.66787 8.02911 0.071750 0.074564 0.025650 2.79098 15.03073 5.61256 -0.035000 -0.067035 0.061151 0.85431 14.93047 2.30749 -0.005644 -0.008417 0.010427 2.55461 4.49869 5.86939 0.001989 0.002192 -0.002158 0.63744 4.47144 2.34117 0.002401 0.000803 0.001312 2.76538 14.90651 0.49929 0.002265 -0.013635 -0.015711 0.86175 15.09974 8.04469 -0.039773 0.050798 -0.024942 2.55291 4.46835 0.44545 0.001788 0.001004 -0.002653 0.63896 4.50460 7.74845 0.000988 -0.000362 0.001486 6.45694 15.08906 5.60555 0.000233 -0.018834 -0.005654 4.70232 14.91126 2.28004 -0.003005 -0.006058 0.012387 6.38595 4.50260 5.87164 0.001192 0.000181 -0.002600 4.47043 4.46743 2.33971 0.000955 0.001192 0.002490 6.60597 14.92040 0.48153 0.001435 -0.011746 -0.026327 4.53113 15.04687 8.04863 0.004870 -0.038021 -0.009100 6.38638 4.47006 0.44527 0.001588 0.001039 -0.003086 4.46993 4.50521 7.74902 0.001776 -0.000028 0.001532 0.08971 15.02039 1.65349 0.002020 -0.006445 0.009412 7.14676 4.41993 6.52394 0.002143 -0.000099 -0.001426 1.39626 4.38369 1.68913 0.001037 0.000905 -0.000682 2.00187 15.02182 1.14929 0.000435 0.001480 0.004325 0.12536 15.74399 8.01615 -0.010612 -0.028575 0.024483 7.14428 4.38528 1.09908 0.001405 0.001214 -0.002044 1.40014 4.42022 7.09714 0.002785 -0.000401 -0.001073 7.20248 15.72346 5.61955 -0.009502 0.002734 -0.018266 3.92693 15.01390 1.63942 0.000172 -0.000889 0.012286 3.31477 4.41584 6.52218 0.003100 0.001672 -0.000959 5.22848 4.38109 1.68646 0.001502 0.002327 0.001567 5.83957 15.02201 1.13428 -0.012849 0.008092 0.012083 3.31189 4.38153 1.09755 0.001054 0.001544 -0.000486 5.23124 4.42223 7.09744 0.002358 -0.000418 0.000177 3.51201 18.35931 6.93707 -0.031024 0.300299 0.014778 3.60281 17.33302 6.86255 0.001955 -0.371279 0.042991 6.19493 17.02492 7.81746 -0.120882 -0.031006 0.019412 3.00156 17.22226 4.19594 -0.063535 -0.039487 0.171827 4.30544 17.25010 9.48294 0.024427 -0.020713 -0.068675 1.07872 16.98621 5.82722 -0.011110 -0.009806 -0.044398 3.23676 20.09236 7.22993 0.000762 0.026833 -0.005102 4.42940 20.14736 6.13141 0.032256 0.077663 -0.018724 ----------------------------------------------------------------------------------- total drift: -0.028586 -0.056441 -0.018155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4158761433 eV energy without entropy= -444.3951467451 energy(sigma->0) = -444.40896634 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.723 0.924 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 0.925 0.162 1.792 6 0.709 0.927 0.150 1.786 7 0.725 0.939 0.059 1.724 8 0.706 0.916 0.148 1.770 9 0.725 0.939 0.059 1.723 10 0.706 0.917 0.148 1.772 11 0.628 0.954 0.483 2.064 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.928 0.150 1.788 17 0.705 0.925 0.163 1.792 18 0.725 0.919 0.055 1.700 19 0.706 0.917 0.148 1.772 20 0.725 0.918 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 0.924 0.061 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.919 0.166 1.788 27 0.709 0.929 0.152 1.790 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.940 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 0.060 1.707 36 0.710 0.930 0.151 1.791 37 0.704 0.919 0.166 1.789 38 0.724 0.920 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.952 0.482 2.061 43 1.236 2.979 0.005 4.219 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 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.936 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 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 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 0.137 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 0.147 0.004 0.000 0.152 74 0.959 2.267 0.008 3.234 75 1.472 3.752 0.005 5.229 76 1.474 3.748 0.006 5.228 77 1.474 3.749 0.006 5.229 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 5.054 -------------------------------------------------- tot 61.82 110.39 5.00 177.21 total amount of memory used by VASP MPI-rank0 810239. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9224. 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): 812.410 User time (sec): 810.502 System time (sec): 1.908 Elapsed time (sec): 812.593 Maximum memory used (kb): 1579332. Average memory used (kb): N/A Minor page faults: 179321 Major page faults: 0 Voluntary context switches: 9712