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 2025.06.30 21:32:35 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 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!!) 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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.322 0.595 0.616- 39 1.63 99 1.64 51 1.65 94 1.68 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 0.539- 51 1.61 57 1.62 55 1.63 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.817 0.657 0.652- 97 1.63 92 1.64 82 1.65 62 1.68 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.544 0.215 0.651- 95 1.60 78 1.62 96 1.64 76 1.67 31 0.592 0.500 0.708- 92 1.62 95 1.65 100 1.68 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.304 0.187 0.553- 3 1.64 7 1.65 36 0.151 0.271 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.356 0.439 0.595- 10 1.63 7 1.63 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.406 0.514- 5 1.60 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.230 0.658- 17 1.65 29 1.68 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.376 0.688 0.562- 14 1.61 10 1.65 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.592- 3 1.62 14 1.63 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.62 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.866 0.520- 12 1.63 14 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.928 0.541 0.678- 29 1.67 24 1.68 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.783 0.200 0.556- 21 1.64 17 1.64 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.919 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.57 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.436 0.515- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.67 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.394 0.150 0.663- 30 1.62 3 1.65 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.831 0.718 0.586- 28 1.65 24 1.65 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.594- 17 1.66 28 1.71 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.68 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.671 0.575 0.656- 31 1.62 24 1.64 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.402 0.612 0.679- 10 1.68 95 0.567 0.336 0.696- 30 1.60 31 1.65 96 0.543 0.272 0.585- 110 0.98 30 1.64 97 0.830 0.780 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.164 0.647 0.625- 114 0.98 10 1.64 100 0.703 0.472 0.762- 115 0.99 31 1.68 101 0.453 0.627 0.775- 116 1.19 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.614 0.229 0.561- 96 0.98 111 0.082 0.016 0.619- 45 0.98 112 0.768 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.116 0.614 0.659- 99 0.98 115 0.792 0.517 0.770- 100 0.99 116 0.522 0.586 0.813- 101 1.19 117 0.361 0.689 0.723- LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained 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 : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.124541830 0.129961410 0.386084840 0.370210980 0.123859960 0.307220580 0.303750970 0.088753940 0.609098020 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342436510 0.348257480 0.536801420 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322084610 0.594925900 0.615875550 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342366510 0.840080110 0.538949420 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.813322460 0.121389620 0.616585720 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834975940 0.353205160 0.536035020 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.817304600 0.657253820 0.651657410 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837847030 0.855831070 0.544871700 0.965072750 0.387503960 0.650681350 0.543991580 0.215148940 0.650905390 0.591858840 0.500332310 0.708460260 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.303735640 0.187445460 0.552524870 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.356203340 0.439111980 0.595113390 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.194708650 0.406444700 0.513941910 0.263719420 0.072158670 0.356370560 0.151409680 0.072631490 0.637265510 0.010392970 0.146599630 0.336202620 0.896482870 0.230436290 0.658031940 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376318340 0.687944160 0.561715920 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374135450 0.943838280 0.591717330 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183431190 0.865775750 0.519621040 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.927583160 0.541074690 0.678127440 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.782938620 0.200326210 0.555948710 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.918607280 0.428755840 0.586082780 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702586010 0.436227830 0.514587450 0.755190000 0.099409530 0.359906590 0.668014590 0.097153850 0.651112040 0.504645980 0.187864810 0.338000330 0.394384670 0.149637610 0.662683060 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.830778940 0.718363070 0.586015180 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.886049800 0.978127030 0.593503590 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690052380 0.907434390 0.519302110 0.772605710 0.623934630 0.359856240 0.671486110 0.574628430 0.656137460 0.516571310 0.683355240 0.334295690 0.402191390 0.611946620 0.679006760 0.567199560 0.335798330 0.696080760 0.542696540 0.271524750 0.584778520 0.829679400 0.779953710 0.698812030 0.120819640 0.365752750 0.672871040 0.163944060 0.647467620 0.624800870 0.703140660 0.471623250 0.761830440 0.453369530 0.627374620 0.774620810 0.099541930 0.113974870 0.107530950 0.196114970 0.299730350 0.072810360 0.092330130 0.614014030 0.109825910 0.206428920 0.790040500 0.071129010 0.588746660 0.085845650 0.108308260 0.685490120 0.265978660 0.071851230 0.589016970 0.585547950 0.108580270 0.690978830 0.763712720 0.071174540 0.614384550 0.229397350 0.561037590 0.081682180 0.015645730 0.618897390 0.768488010 0.858196170 0.694962860 0.147619630 0.268872820 0.674177010 0.115752020 0.614146690 0.658590930 0.792015540 0.517252810 0.769599010 0.522055240 0.585854870 0.812639010 0.360960920 0.688917200 0.722633440 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 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 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 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.217E-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 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 560.0000 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 = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 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 59 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 : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 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 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12454183 0.12996141 0.38608484 0.37021098 0.12385996 0.30722058 0.30375097 0.08875394 0.60909802 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34243651 0.34825748 0.53680142 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32208461 0.59492590 0.61587555 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34236651 0.84008011 0.53894942 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81332246 0.12138962 0.61658572 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83497594 0.35320516 0.53603502 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81730460 0.65725382 0.65165741 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83784703 0.85583107 0.54487170 0.96507275 0.38750396 0.65068135 0.54399158 0.21514894 0.65090539 0.59185884 0.50033231 0.70846026 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30373564 0.18744546 0.55252487 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35620334 0.43911198 0.59511339 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19470865 0.40644470 0.51394191 0.26371942 0.07215867 0.35637056 0.15140968 0.07263149 0.63726551 0.01039297 0.14659963 0.33620262 0.89648287 0.23043629 0.65803194 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37631834 0.68794416 0.56171592 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37413545 0.94383828 0.59171733 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18343119 0.86577575 0.51962104 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92758316 0.54107469 0.67812744 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78293862 0.20032621 0.55594871 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91860728 0.42875584 0.58608278 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70258601 0.43622783 0.51458745 0.75519000 0.09940953 0.35990659 0.66801459 0.09715385 0.65111204 0.50464598 0.18786481 0.33800033 0.39438467 0.14963761 0.66268306 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83077894 0.71836307 0.58601518 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88604980 0.97812703 0.59350359 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69005238 0.90743439 0.51930211 0.77260571 0.62393463 0.35985624 0.67148611 0.57462843 0.65613746 0.51657131 0.68335524 0.33429569 0.40219139 0.61194662 0.67900676 0.56719956 0.33579833 0.69608076 0.54269654 0.27152475 0.58477852 0.82967940 0.77995371 0.69881203 0.12081964 0.36575275 0.67287104 0.16394406 0.64746762 0.62480087 0.70314066 0.47162325 0.76183044 0.45336953 0.62737462 0.77462081 0.09954193 0.11397487 0.10753095 0.19611497 0.29973035 0.07281036 0.09233013 0.61401403 0.10982591 0.20642892 0.79004050 0.07112901 0.58874666 0.08584565 0.10830826 0.68549012 0.26597866 0.07185123 0.58901697 0.58554795 0.10858027 0.69097883 0.76371272 0.07117454 0.61438455 0.22939735 0.56103759 0.08168218 0.01564573 0.61889739 0.76848801 0.85819617 0.69496286 0.14761963 0.26887282 0.67417701 0.11575202 0.61414669 0.65859093 0.79201554 0.51725281 0.76959901 0.52205524 0.58585487 0.81263901 0.36096092 0.68891720 0.72263344 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95984665 0.86484679 14.26975350 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33681093 3.39353233 12.57601189 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13849551 5.79714835 14.42853531 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33612883 8.18600942 12.62633455 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.92527431 1.18285930 14.44517294 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13627275 3.44174410 12.55805692 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.96407756 6.40449154 15.26682127 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16424957 8.33949181 12.76507983 9.40397770 3.77596259 15.24395445 5.30082803 2.09648012 15.24920319 5.76726193 4.87539813 16.59758026 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.95969727 1.82652854 12.94437585 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.47095933 4.27884765 13.94212606 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.89730339 3.96052722 12.04046661 2.56976642 0.70313717 8.34893544 1.47538437 0.70774448 14.92965244 0.10127243 1.42851371 7.87644740 8.73561596 2.24544495 15.41616172 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.66696633 6.70354804 13.15970082 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64569555 9.19706223 13.86256426 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78741221 8.43639596 12.17351545 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 9.03866714 5.27240492 15.88695266 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.62920445 1.95204269 13.02458847 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.95120329 4.17793411 13.73055982 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84622291 4.25074357 12.05559011 7.35881302 0.96867827 8.43177642 6.50934793 0.94669820 15.25404452 4.91743192 1.83061483 7.91856357 3.84301043 1.45811676 15.52512667 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.09537584 6.99995963 13.72897611 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63395279 9.53118278 13.90441219 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72409121 8.84233108 12.16604366 7.52851727 6.07981869 8.43059684 6.54317553 5.59936330 15.37177845 5.03363615 6.65883213 7.83177245 3.91908161 5.96300369 15.90755309 5.52697402 3.27212638 16.30755730 5.28820875 2.64582405 13.70000404 8.08466157 7.60011854 16.37154462 1.17730523 3.56401184 15.76380741 1.59752338 6.30913168 14.63763485 6.85162760 4.59564787 17.84791976 4.41777778 6.11333906 18.14756846 0.96996842 1.11060761 2.51920069 1.91100702 2.92066844 1.70577781 0.89969433 5.98314919 2.57296628 2.01150945 7.69840744 1.66638768 5.73693585 0.83650748 2.53741126 6.67963509 2.59178118 1.68330762 5.73956984 5.70576660 2.54378382 6.73311883 7.44186113 1.66745435 5.98675966 2.23532119 13.14380913 0.79593730 0.15245700 14.49933001 7.48839309 8.36253810 16.28136750 1.43845291 2.61998280 15.79440325 1.12792472 5.98444187 15.42925756 7.71765287 5.04027690 18.02991933 5.08707332 5.70875733 19.03824668 3.51731871 6.71302965 16.92962499 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 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 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 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 426130. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12064. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4223830E+04 (-0.2384308E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -76146.65821696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.51371156 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02354980 eigenvalues EBANDS = -1913.80339848 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.83006324 eV energy without entropy = 4223.80651345 energy(sigma->0) = 4223.82221331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4647345E+04 (-0.4549956E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -76146.65821696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.51371156 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01799315 eigenvalues EBANDS = -6561.14266110 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.51475603 eV energy without entropy = -423.53274918 energy(sigma->0) = -423.52075375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5145111E+03 (-0.5121200E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -76146.65821696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.51371156 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01220920 eigenvalues EBANDS = -7075.64801264 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -938.02589152 eV energy without entropy = -938.03810072 energy(sigma->0) = -938.02996125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1243032E+02 (-0.1238474E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -76146.65821696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.51371156 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01212363 eigenvalues EBANDS = -7088.07824290 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -950.45620735 eV energy without entropy = -950.46833097 energy(sigma->0) = -950.46024856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.3982316E+00 (-0.3977182E+00) number of electron 560.0000295 magnetization augmentation part 51.8057834 magnetization Broyden mixing: rms(total) = 0.81040E+01 rms(broyden)= 0.80984E+01 rms(prec ) = 0.84174E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -76146.65821696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.51371156 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01210875 eigenvalues EBANDS = -7088.47645966 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -950.85443898 eV energy without entropy = -950.86654773 energy(sigma->0) = -950.85847523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1078022E+03 (-0.4716530E+02) number of electron 560.0000254 magnetization augmentation part 42.0640870 magnetization Broyden mixing: rms(total) = 0.37586E+01 rms(broyden)= 0.37563E+01 rms(prec ) = 0.37920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1247 1.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77453.68773056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.17571970 PAW double counting = 45760.41103380 -45363.64528540 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5733.72920896 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.05220363 eV energy without entropy = -843.06379952 energy(sigma->0) = -843.05606893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.5161392E+00 (-0.1470707E+01) number of electron 560.0000252 magnetization augmentation part 41.4829514 magnetization Broyden mixing: rms(total) = 0.14668E+01 rms(broyden)= 0.14666E+01 rms(prec ) = 0.14955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 1.2388 1.2931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77653.97012030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1808.47739960 PAW double counting = 65006.27454255 -64609.00510392 entropy T*S EENTRO = 0.01161429 eigenvalues EBANDS = -5543.73606853 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.53606440 eV energy without entropy = -842.54767869 energy(sigma->0) = -842.53993583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.3400296E+00 (-0.1147844E+00) number of electron 560.0000253 magnetization augmentation part 41.6229120 magnetization Broyden mixing: rms(total) = 0.61794E+00 rms(broyden)= 0.61790E+00 rms(prec ) = 0.63639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 1.0360 1.0694 2.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77755.52920467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1812.66545395 PAW double counting = 75010.50110426 -74613.35396959 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5445.90268644 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.19603476 eV energy without entropy = -842.20763058 energy(sigma->0) = -842.19990003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4153979E-01 (-0.5102123E-01) number of electron 560.0000252 magnetization augmentation part 41.6180358 magnetization Broyden mixing: rms(total) = 0.14661E+00 rms(broyden)= 0.14649E+00 rms(prec ) = 0.16078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 2.5326 1.1159 1.1159 0.7357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77859.57710158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1817.25090240 PAW double counting = 81627.47566264 -81230.69343517 entropy T*S EENTRO = 0.01159618 eigenvalues EBANDS = -5346.03379135 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.15449497 eV energy without entropy = -842.16609115 energy(sigma->0) = -842.15836036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.2168000E-01 (-0.1159646E-01) number of electron 560.0000253 magnetization augmentation part 41.5591187 magnetization Broyden mixing: rms(total) = 0.69823E-01 rms(broyden)= 0.69786E-01 rms(prec ) = 0.79071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.5493 1.6367 1.0112 1.0112 0.7260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77897.18112386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1818.72302776 PAW double counting = 82717.54859861 -82320.86049343 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5309.78609177 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.13281496 eV energy without entropy = -842.14441079 energy(sigma->0) = -842.13668024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.1804066E-02 (-0.1992696E-02) number of electron 560.0000252 magnetization augmentation part 41.5543801 magnetization Broyden mixing: rms(total) = 0.33309E-01 rms(broyden)= 0.33296E-01 rms(prec ) = 0.43450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 2.5800 2.0810 1.0432 1.0432 0.9741 0.7780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77917.03545683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1818.99627334 PAW double counting = 82245.24548530 -81848.46343725 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5290.29714319 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.13101090 eV energy without entropy = -842.14260673 energy(sigma->0) = -842.13487617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.2656303E-02 (-0.6522250E-03) number of electron 560.0000252 magnetization augmentation part 41.5576566 magnetization Broyden mixing: rms(total) = 0.13989E-01 rms(broyden)= 0.13977E-01 rms(prec ) = 0.24373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4537 2.7520 2.5353 1.1311 1.1311 0.7978 0.9144 0.9144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77933.01286549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.12713795 PAW double counting = 81987.33975901 -81590.49620142 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.50945240 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.12835459 eV energy without entropy = -842.13995043 energy(sigma->0) = -842.13221987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4430693E-03 (-0.3780664E-03) number of electron 560.0000252 magnetization augmentation part 41.5596997 magnetization Broyden mixing: rms(total) = 0.11697E-01 rms(broyden)= 0.11690E-01 rms(prec ) = 0.17838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 2.8667 2.5621 1.1263 1.1263 1.1401 1.1401 0.8042 0.8042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77947.63225877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.20900609 PAW double counting = 81828.43684119 -81431.55304775 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5260.01260617 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.12879766 eV energy without entropy = -842.14039350 energy(sigma->0) = -842.13266294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2622591E-02 (-0.1750348E-03) number of electron 560.0000252 magnetization augmentation part 41.5582715 magnetization Broyden mixing: rms(total) = 0.86617E-02 rms(broyden)= 0.86572E-02 rms(prec ) = 0.12830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 3.1219 2.5422 1.7647 1.0668 1.0668 1.0148 0.8187 0.8458 0.8458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77956.97418435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.25662886 PAW double counting = 81860.95763504 -81464.07488300 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5250.71988456 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.13142025 eV energy without entropy = -842.14301609 energy(sigma->0) = -842.13528553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3992972E-02 (-0.7980614E-04) number of electron 560.0000252 magnetization augmentation part 41.5582696 magnetization Broyden mixing: rms(total) = 0.36992E-02 rms(broyden)= 0.36948E-02 rms(prec ) = 0.64949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6514 4.6645 2.6509 2.5018 1.0503 1.0503 1.0759 1.0759 0.7968 0.8237 0.8237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77966.77870280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.28980162 PAW double counting = 81920.35283842 -81523.46861473 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5240.95400348 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.13541322 eV energy without entropy = -842.14700906 energy(sigma->0) = -842.13927850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.3230555E-02 (-0.7216564E-04) number of electron 560.0000252 magnetization augmentation part 41.5576731 magnetization Broyden mixing: rms(total) = 0.34328E-02 rms(broyden)= 0.34301E-02 rms(prec ) = 0.43136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7258 5.5092 2.6365 2.4692 1.5949 1.0672 1.0672 1.0386 1.0386 0.8237 0.8237 0.9154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77973.76757596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.30830511 PAW double counting = 81958.36021171 -81561.47989703 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5233.98295536 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.13864378 eV energy without entropy = -842.15023962 energy(sigma->0) = -842.14250906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1799502E-02 (-0.3355158E-04) number of electron 560.0000252 magnetization augmentation part 41.5569143 magnetization Broyden mixing: rms(total) = 0.24377E-02 rms(broyden)= 0.24353E-02 rms(prec ) = 0.28847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7012 5.5183 2.7040 2.4838 1.9586 0.8493 0.8493 0.9932 0.9932 1.0394 1.0394 0.9928 0.9928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77975.70627728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.30784069 PAW double counting = 81941.06595554 -81544.18673618 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5232.04449381 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14044328 eV energy without entropy = -842.15203912 energy(sigma->0) = -842.14430856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.6163239E-03 (-0.4901912E-05) number of electron 560.0000252 magnetization augmentation part 41.5572028 magnetization Broyden mixing: rms(total) = 0.13062E-02 rms(broyden)= 0.13056E-02 rms(prec ) = 0.16235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7918 6.6074 3.0381 2.4546 2.4546 1.0212 1.0212 1.0770 1.0770 1.0389 1.0389 0.8112 0.8270 0.8270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77976.25467585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.30320784 PAW double counting = 81941.24846611 -81544.36901491 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5231.49231054 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14105961 eV energy without entropy = -842.15265545 energy(sigma->0) = -842.14492489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.4415952E-03 (-0.4020129E-05) number of electron 560.0000252 magnetization augmentation part 41.5573636 magnetization Broyden mixing: rms(total) = 0.67803E-03 rms(broyden)= 0.67681E-03 rms(prec ) = 0.85382E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8109 7.0851 3.3147 2.6054 2.3999 1.0225 1.0225 1.0587 1.0587 1.0992 1.0992 1.0535 0.8436 0.8445 0.8445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77976.75570800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.30001734 PAW double counting = 81940.07704206 -81543.19752208 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5230.98859827 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14150120 eV energy without entropy = -842.15309704 energy(sigma->0) = -842.14536648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1376056E-03 (-0.1055849E-05) number of electron 560.0000252 magnetization augmentation part 41.5574197 magnetization Broyden mixing: rms(total) = 0.51209E-03 rms(broyden)= 0.51194E-03 rms(prec ) = 0.61964E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8186 7.4398 3.5991 2.6025 2.3233 1.7808 1.0422 1.0422 1.1001 1.1001 1.0439 1.0439 0.8295 0.8295 0.8076 0.6937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77976.86967720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.29992406 PAW double counting = 81940.69311702 -81543.81305525 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5230.87521519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14163881 eV energy without entropy = -842.15323465 energy(sigma->0) = -842.14550409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.7828777E-04 (-0.5196623E-06) number of electron 560.0000252 magnetization augmentation part 41.5574682 magnetization Broyden mixing: rms(total) = 0.30006E-03 rms(broyden)= 0.29990E-03 rms(prec ) = 0.37030E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8374 7.6944 3.8067 2.6563 2.3997 2.1940 0.9783 0.9783 1.0601 1.0601 1.0984 1.0984 0.9193 0.9193 0.8445 0.8445 0.8458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77976.88583728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.29982639 PAW double counting = 81941.01707032 -81544.13670324 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5230.85934103 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14171709 eV energy without entropy = -842.15331294 energy(sigma->0) = -842.14558237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3230874E-04 (-0.2130870E-06) number of electron 560.0000252 magnetization augmentation part 41.5574094 magnetization Broyden mixing: rms(total) = 0.17546E-03 rms(broyden)= 0.17539E-03 rms(prec ) = 0.21612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8892 7.9611 4.3413 2.8595 2.5105 2.1617 1.5519 1.0486 1.0486 1.0953 1.0953 1.1211 1.1211 0.9257 0.8205 0.8205 0.8172 0.8172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77976.91657459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.30128338 PAW double counting = 81940.45942138 -81543.57905383 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5230.83009349 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14174940 eV energy without entropy = -842.15334524 energy(sigma->0) = -842.14561468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1361790E-04 (-0.2483720E-06) number of electron 560.0000252 magnetization augmentation part 41.5573589 magnetization Broyden mixing: rms(total) = 0.15413E-03 rms(broyden)= 0.15397E-03 rms(prec ) = 0.16876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8914 7.9676 4.8209 2.9228 2.5918 2.2956 1.5166 1.0241 1.0241 1.0991 1.0991 1.2046 1.2046 0.9907 0.9907 0.8341 0.8341 0.8125 0.8125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77976.93038820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.30186029 PAW double counting = 81940.19615849 -81543.31580291 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5230.81685844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14176302 eV energy without entropy = -842.15335886 energy(sigma->0) = -842.14562830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1556538E-05 (-0.8772566E-07) number of electron 560.0000252 magnetization augmentation part 41.5573589 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.69450092 -Hartree energ DENC = -77976.92778758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.30158124 PAW double counting = 81940.32515032 -81543.44467781 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5230.81929849 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14176458 eV energy without entropy = -842.15336042 energy(sigma->0) = -842.14562986 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.2669 2 -90.2833 3 -90.1825 4 -89.9829 5 -90.0409 6 -90.2284 7 -90.3626 8 -90.1646 9 -90.2312 10 -89.9471 11 -89.9582 12 -90.3653 13 -90.2166 14 -90.1804 15 -90.4103 16 -90.2631 17 -91.0742 18 -89.9955 19 -90.3373 20 -90.1989 21 -90.3722 22 -90.2057 23 -90.1625 24 -90.6538 25 -89.9765 26 -90.5090 27 -90.1945 28 -91.1729 29 -90.7094 30 -90.4531 31 -90.9991 32 -75.4817 33 -76.2504 34 -76.1470 35 -75.9942 36 -76.4948 37 -76.0782 38 -76.1419 39 -75.8557 40 -76.0789 41 -76.2118 42 -76.0877 43 -75.7280 44 -76.1659 45 -76.2656 46 -76.1686 47 -76.5933 48 -75.5095 49 -75.9700 50 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0.453428 1.07195 8.73013 3.43572 0.007450 -0.005682 0.004787 0.82611 8.53496 10.86184 0.304911 -0.118697 -0.046854 3.47007 8.49364 5.35472 -0.006904 -0.038852 -0.050055 3.33613 8.18601 12.62633 -0.058831 0.127959 -0.063964 6.05402 1.68671 9.06180 0.025325 -0.053516 -0.171913 8.43817 0.96283 7.22206 0.074720 -0.022373 -0.068148 7.92527 1.18286 14.44517 0.014002 0.104162 0.114835 5.77992 3.59475 3.48153 0.050339 -0.009915 0.022777 5.81259 4.13731 10.80144 -0.230952 0.826465 -0.181581 8.21829 3.38571 5.37797 0.023531 0.043810 -0.047235 8.13627 3.44174 12.55806 -0.074043 -0.019075 0.034859 6.12592 6.61369 9.02469 -0.057143 -0.063426 0.138738 8.50051 5.89070 7.14882 0.057431 0.027871 0.055019 7.96408 6.40449 15.26682 0.051300 -0.161606 0.086718 5.85112 8.47203 3.45956 0.037273 -0.000730 0.033390 5.71534 9.01134 10.85393 0.337257 -0.659688 0.621557 8.31669 8.28469 5.30648 -0.000774 0.012564 -0.074186 8.16425 8.33949 12.76508 0.003052 0.053438 -0.002943 9.40398 3.77596 15.24395 -0.136588 -0.012099 0.005120 5.30083 2.09648 15.24920 -0.016886 -0.251388 -0.202835 5.76726 4.87540 16.59758 -1.149236 1.195945 2.641594 0.66226 0.16681 2.42295 -0.010673 -0.013155 0.004596 0.75887 0.29854 10.27441 -0.126218 0.021767 -0.097838 2.90234 2.36454 6.28998 0.002531 0.017989 0.017668 2.95970 1.82653 12.94438 0.009003 0.019955 -0.031959 1.46938 2.63659 2.52250 0.007523 0.035174 -0.003986 1.48663 2.71351 9.72389 -0.025250 -0.152897 -0.095877 4.03951 4.78911 6.27773 0.022109 -0.082087 -0.023746 3.47096 4.27885 13.94213 0.052221 0.434630 0.395370 4.49760 3.02877 4.31449 0.033545 -0.020884 -0.006759 4.33448 3.67200 11.26242 -0.477810 -0.677596 1.297083 2.13493 4.26225 4.55615 -0.044388 0.021161 0.003429 1.89730 3.96053 12.04047 0.028192 0.022618 0.024360 2.56977 0.70314 8.34894 0.034233 -0.002244 -0.035378 1.47538 0.70774 14.92965 0.016004 0.013584 -0.001544 0.10127 1.42851 7.87645 -0.039951 0.025616 -0.044945 8.73562 2.24544 15.41616 -0.027327 0.030502 -0.023333 0.45962 5.08884 2.57202 -0.006870 -0.007217 0.011898 0.65559 5.15467 10.10537 -0.247050 0.144508 -0.422902 2.96912 7.25033 6.28584 -0.015227 0.056344 -0.024221 3.66697 6.70355 13.15970 0.007793 -0.247443 0.243604 1.58035 7.44972 2.50044 0.003305 -0.007243 0.003154 1.36834 7.60243 9.65692 -0.033442 0.107819 0.019927 4.07443 9.68731 6.28742 0.021477 -0.037409 0.004907 3.64570 9.19706 13.86256 0.021938 -0.036744 -0.018854 4.60886 7.90561 4.34981 0.021330 0.002991 0.010446 4.25067 8.49844 11.33230 0.337141 0.163913 -0.331784 2.24022 9.12930 4.50392 -0.029289 0.024558 0.009519 1.78741 8.43640 12.17352 0.036590 -0.009933 0.028933 2.66471 5.64461 8.39878 0.059363 0.020937 -0.079605 0.24468 6.27738 7.66230 -0.016696 0.059707 -0.083524 9.03867 5.27240 15.88695 -0.021570 -0.012861 0.080181 5.40179 9.64412 2.45033 0.007508 -0.014940 -0.002216 5.57307 0.80063 10.34514 0.090105 -0.042983 0.223100 7.93010 1.91788 6.01076 -0.027274 0.032807 0.022375 7.62920 1.95204 13.02459 0.021102 0.007394 -0.037044 6.30340 2.32626 2.53849 -0.014705 0.019536 -0.002153 6.38445 3.18246 9.61212 0.074929 -0.063187 0.166119 8.53081 4.35370 6.64493 -0.008643 -0.096369 -0.051546 8.95120 4.17793 13.73056 0.013755 0.028334 -0.059414 9.46665 3.22759 4.35691 0.061545 -0.028367 -0.017717 9.18737 3.20005 11.41404 1.172536 -0.320008 -1.834298 6.94432 3.96806 4.55966 -0.052322 0.015123 -0.002993 6.84622 4.25074 12.05559 -0.016703 0.016142 -0.027252 7.35881 0.96868 8.43178 -0.080819 0.024772 0.060772 6.50935 0.94670 15.25404 0.047075 -0.076829 -0.031434 4.91743 1.83061 7.91856 0.059918 0.012453 0.064132 3.84301 1.45812 15.52513 -0.299883 -0.237713 -0.075011 5.36508 4.78358 2.47861 -0.005813 0.002074 -0.023812 5.69316 5.66081 10.26478 -0.179417 0.055576 -0.340421 8.01512 6.79763 5.89224 -0.030488 0.045576 -0.012539 8.09538 6.99996 13.72898 0.043171 0.058512 -0.147373 6.34351 7.18914 2.52059 0.008553 0.012724 -0.000613 6.28342 8.11344 9.62901 -0.003593 0.106650 -0.076647 8.63301 9.22321 6.59846 0.009402 -0.035027 0.002007 8.63395 9.53118 13.90441 0.009059 -0.037662 -0.026043 9.56397 8.15141 4.28599 0.068723 -0.025767 -0.003270 9.09184 8.09275 11.38789 -0.775936 0.281411 1.733407 7.04670 8.88143 4.49138 -0.067806 0.044474 -0.019781 6.72409 8.84233 12.16604 -0.019051 -0.000070 -0.020366 7.52852 6.07982 8.43060 -0.014093 -0.010883 -0.024287 6.54318 5.59936 15.37178 -0.422875 0.292309 -0.536933 5.03364 6.65883 7.83177 -0.007187 0.019193 -0.063286 3.91908 5.96300 15.90755 -0.812923 1.349062 0.950014 5.52697 3.27213 16.30756 -0.528942 1.061953 0.095501 5.28821 2.64582 13.70000 0.010158 0.021282 -0.213128 8.08466 7.60012 16.37154 0.021331 0.096151 0.058598 1.17731 3.56401 15.76381 0.135527 -0.023803 0.003514 1.59752 6.30913 14.63763 0.025752 -0.032663 -0.010727 6.85163 4.59565 17.84792 0.383177 0.494821 0.295994 4.41778 6.11334 18.14757 4.256883 -3.020331 2.303615 0.96997 1.11061 2.51920 0.002512 -0.015864 -0.009823 1.91101 2.92067 1.70578 0.007387 -0.015559 0.000973 0.89969 5.98315 2.57297 0.009233 0.007046 -0.005623 2.01151 7.69841 1.66639 0.000271 -0.012950 0.014350 5.73694 0.83651 2.53741 0.004121 -0.012935 -0.025189 6.67964 2.59178 1.68331 0.001631 -0.011421 0.005416 5.73957 5.70577 2.54378 0.013930 0.016450 -0.006444 6.73312 7.44186 1.66745 0.005869 -0.017627 0.010284 5.98676 2.23532 13.14381 0.012742 -0.002109 -0.025993 0.79594 0.15246 14.49933 -0.008578 -0.004929 -0.003549 7.48839 8.36254 16.28137 -0.001244 0.002336 0.041163 1.43845 2.61998 15.79440 0.020170 -0.002119 0.010325 1.12792 5.98444 15.42926 -0.032373 0.024322 0.018372 7.71765 5.04028 18.02992 -1.073061 -0.041042 -0.466977 5.08707 5.70876 19.03825 -3.023713 2.076358 -3.497130 3.51732 6.71303 16.92962 2.313572 -3.271015 -2.285051 ----------------------------------------------------------------------------------- total drift: 0.041605 -0.000081 0.014362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -842.1417645773 eV energy without entropy= -842.1533604189 energy(sigma->0) = -842.14562986 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.502 2.118 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.606 0.928 0.474 2.008 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.959 0.473 2.059 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.975 0.508 2.102 14 0.626 0.995 0.524 2.145 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.476 2.047 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.035 0.560 2.232 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.943 0.468 2.030 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.600 0.895 0.436 1.931 29 0.623 0.956 0.473 2.052 30 0.631 0.992 0.511 2.133 31 0.603 0.827 0.371 1.800 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 2.995 0.006 4.237 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.008 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.200 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.238 2.987 0.006 4.231 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.003 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.952 0.006 4.199 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.242 3.000 0.007 4.248 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.262 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.241 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.974 0.008 4.225 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.972 0.004 4.205 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.239 2.984 0.006 4.229 93 1.231 3.007 0.005 4.242 94 1.248 2.848 0.005 4.102 95 1.233 2.993 0.005 4.231 96 1.246 2.984 0.011 4.240 97 1.243 2.957 0.011 4.211 98 1.246 2.958 0.011 4.215 99 1.245 2.958 0.011 4.214 100 1.240 2.939 0.009 4.188 101 1.269 2.724 0.004 3.997 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.146 0.005 0.000 0.151 116 0.112 0.002 0.000 0.114 117 0.082 0.002 0.000 0.084 -------------------------------------------------- tot 108.04 238.84 16.00 362.88 total amount of memory used by VASP MPI-rank0 426130. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12064. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1063.510 User time (sec): 868.919 System time (sec): 194.591 Elapsed time (sec): 1063.523 Maximum memory used (kb): 944776. Average memory used (kb): N/A Minor page faults: 309765 Major page faults: 0 Voluntary context switches: 22902