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 2025.07.01 03:48:59 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 0.303 0.088 0.609- 55 1.62 45 1.64 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 0.344 0.350 0.538- 39 1.64 43 1.65 35 1.66 41 1.69 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 0.323 0.596 0.617- 39 1.61 99 1.62 51 1.62 94 1.67 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 88 1.63 59 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.839 0.539- 51 1.61 57 1.62 55 1.62 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 0.122 0.617- 66 1.64 47 1.65 76 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 74 1.63 68 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 0.810 0.654 0.652- 92 1.64 97 1.65 82 1.68 62 1.70 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 1.66 88 1.68 86 1.71 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.542 0.223 0.652- 95 1.62 78 1.63 96 1.66 76 1.71 31 0.576 0.518 0.716- 100 1.64 95 1.69 92 1.69 101 1.78 94 2.07 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 0.303 0.188 0.552- 3 1.64 7 1.66 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 0.358 0.442 0.597- 10 1.61 7 1.64 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.69 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 7 1.65 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.64 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.67 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 0.377 0.689 0.564- 14 1.61 10 1.62 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 1.62 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 0.184 0.865 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 0.924 0.540 0.679- 29 1.67 24 1.70 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 0.784 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 0.920 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 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.666 0.099 0.651- 17 1.65 30 1.71 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.662- 30 1.63 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 0.833 0.718 0.586- 28 1.66 24 1.68 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 0.979 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 0.659 0.581 0.658- 24 1.64 31 1.69 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.408 0.610 0.678- 117 1.06 10 1.67 31 2.07 95 0.554 0.353 0.695- 30 1.62 31 1.69 96 0.541 0.270 0.584- 110 0.99 30 1.66 97 0.830 0.780 0.699- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.166 0.647 0.626- 114 0.97 10 1.62 100 0.691 0.483 0.765- 115 0.96 31 1.64 101 0.473 0.605 0.767- 116 1.02 31 1.78 102 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 0.228 0.560- 96 0.99 111 0.081 0.015 0.619- 45 0.98 112 0.768 0.858 0.695- 97 0.97 113 0.148 0.269 0.675- 98 0.98 114 0.116 0.614 0.660- 99 0.97 115 0.779 0.526 0.768- 100 0.96 116 0.505 0.603 0.808- 101 1.02 117 0.384 0.653 0.718- 94 1.06 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 0.303188660 0.088433930 0.608815980 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.343867740 0.349866910 0.538132140 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322564940 0.596013690 0.616506610 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342854490 0.839290020 0.539114670 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.812897550 0.121897610 0.616891570 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834999730 0.353351040 0.536132780 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.809888470 0.654420120 0.651991280 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837943110 0.855943390 0.545032090 0.964463600 0.387527210 0.650859620 0.542361770 0.223121730 0.652028590 0.575775530 0.517645530 0.716023170 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.302719630 0.188093820 0.552499660 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.357573190 0.441630900 0.596583370 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195754220 0.406980870 0.513998790 0.263719420 0.072158670 0.356370560 0.150791970 0.071912900 0.637308320 0.010392970 0.146599630 0.336202620 0.896493050 0.230764150 0.658250560 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.377494510 0.688802720 0.563709470 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374418310 0.943744780 0.591537420 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.184005020 0.864886640 0.519606940 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.924403290 0.539980790 0.678781100 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.783664140 0.200319740 0.555968730 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919846780 0.428870110 0.585984160 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702895220 0.436352340 0.514405550 0.755190000 0.099409530 0.359906590 0.666478570 0.099414700 0.651248880 0.504645980 0.187864810 0.338000330 0.394294530 0.148388930 0.662459940 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.832871440 0.717513540 0.586098780 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.886181560 0.978577240 0.593547790 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690217280 0.907400010 0.519143520 0.772605710 0.623934630 0.359856240 0.659345740 0.580821580 0.658361700 0.516571310 0.683355240 0.334295690 0.407554770 0.610377410 0.678026780 0.553986140 0.353426400 0.694912510 0.541394820 0.269872030 0.583722820 0.830052000 0.779562450 0.698778270 0.121135460 0.365961310 0.672888570 0.165662310 0.646683390 0.626294880 0.690557900 0.483286910 0.765412510 0.472946300 0.605370550 0.766961440 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 0.614466650 0.228294900 0.560314760 0.081021960 0.014803790 0.618942850 0.768340980 0.857584260 0.695017230 0.148363040 0.269176260 0.674506080 0.115955700 0.614141980 0.659696710 0.779088090 0.526422030 0.767912760 0.504994170 0.602859000 0.808461390 0.383796620 0.652705700 0.718474170 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 0.30318866 0.08843393 0.60881598 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34386774 0.34986691 0.53813214 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32256494 0.59601369 0.61650661 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34285449 0.83929002 0.53911467 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81289755 0.12189761 0.61689157 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83499973 0.35335104 0.53613278 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.80988847 0.65442012 0.65199128 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83794311 0.85594339 0.54503209 0.96446360 0.38752721 0.65085962 0.54236177 0.22312173 0.65202859 0.57577553 0.51764553 0.71602317 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30271963 0.18809382 0.55249966 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35757319 0.44163090 0.59658337 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19575422 0.40698087 0.51399879 0.26371942 0.07215867 0.35637056 0.15079197 0.07191290 0.63730832 0.01039297 0.14659963 0.33620262 0.89649305 0.23076415 0.65825056 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37749451 0.68880272 0.56370947 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37441831 0.94374478 0.59153742 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18400502 0.86488664 0.51960694 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92440329 0.53998079 0.67878110 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78366414 0.20031974 0.55596873 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91984678 0.42887011 0.58598416 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70289522 0.43635234 0.51440555 0.75519000 0.09940953 0.35990659 0.66647857 0.09941470 0.65124888 0.50464598 0.18786481 0.33800033 0.39429453 0.14838893 0.66245994 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83287144 0.71751354 0.58609878 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88618156 0.97857724 0.59354779 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69021728 0.90740001 0.51914352 0.77260571 0.62393463 0.35985624 0.65934574 0.58082158 0.65836170 0.51657131 0.68335524 0.33429569 0.40755477 0.61037741 0.67802678 0.55398614 0.35342640 0.69491251 0.54139482 0.26987203 0.58372282 0.83005200 0.77956245 0.69877827 0.12113546 0.36596131 0.67288857 0.16566231 0.64668339 0.62629488 0.69055790 0.48328691 0.76541251 0.47294630 0.60537055 0.76696144 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 0.61446665 0.22829490 0.56031476 0.08102196 0.01480379 0.61894285 0.76834098 0.85758426 0.69501723 0.14836304 0.26917626 0.67450608 0.11595570 0.61414198 0.65969671 0.77908809 0.52642203 0.76791276 0.50499417 0.60285900 0.80846139 0.38379662 0.65270570 0.71847417 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95436732 0.86172851 14.26314596 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.35075730 3.40921513 12.60718757 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14317600 5.80774812 14.44331958 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.34088386 8.17831053 12.63020597 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.92113385 1.18780932 14.45233830 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13650457 3.44316561 12.56034721 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.89181242 6.37687906 15.27464307 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16518581 8.34058629 12.76883739 9.39804195 3.77618914 15.24813090 5.28494664 2.17416954 15.27551716 5.61054101 5.04410369 16.77476170 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94979695 1.83284637 12.94378523 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.48430759 4.30339281 13.97656429 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90749176 3.96575183 12.04179917 2.56976642 0.70313717 8.34893544 1.46936521 0.70074231 14.93065538 0.10127243 1.42851371 7.87644740 8.73571516 2.24863972 15.42128348 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67842730 6.71191412 13.20640508 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64845183 9.19615113 13.85834938 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.79300380 8.42773218 12.17318512 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 9.00768147 5.26174561 15.90226640 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.63627415 1.95197965 13.02505750 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96328138 4.17904759 13.72824939 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84923595 4.25195683 12.05132862 7.35881302 0.96867827 8.43177642 6.49438046 0.96872865 15.25725036 4.91743192 1.83061483 7.91856357 3.84213207 1.44594922 15.51989949 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.11576583 6.99168154 13.73093467 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63523670 9.53556977 13.90544769 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72569805 8.84199607 12.16232826 7.52851727 6.07981869 8.43059684 6.42487588 5.65971134 15.42388723 5.03363615 6.65883213 7.83177245 3.97134410 5.94771280 15.88459443 5.39821822 3.44389994 16.28018791 5.27552437 2.62971942 13.67527144 8.08829230 7.59630597 16.37075370 1.18038269 3.56604411 15.76421809 1.61426656 6.30148989 14.67263603 6.72901716 4.70930230 17.93183935 4.60854009 5.89892436 17.96812719 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 5.98755967 2.22457856 13.12687490 0.78950391 0.14425287 14.50039503 7.48696038 8.35657546 16.28264126 1.44569694 2.62293961 15.80211260 1.12990945 5.98439598 15.45516342 7.59168366 5.12962472 17.99041441 4.92082479 5.87445101 18.94037474 3.73983708 6.36017321 16.83218294 -------------------------------------------------------------------------------------------------------- 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 426133. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12067. 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 1343 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) : 0.4233391E+04 (-0.2385336E+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 = 46039.57538467 -Hartree energ DENC = -76159.44418137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.71639733 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00853066 eigenvalues EBANDS = -1919.52465866 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.39138903 eV energy without entropy = 4233.38285837 energy(sigma->0) = 4233.38854547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4657878E+04 (-0.4559939E+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 = 46039.57538467 -Hartree energ DENC = -76159.44418137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.71639733 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02068398 eigenvalues EBANDS = -6577.41528119 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.48708017 eV energy without entropy = -424.50776416 energy(sigma->0) = -424.49397484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5170056E+03 (-0.5147086E+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 = 46039.57538467 -Hartree energ DENC = -76159.44418137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.71639733 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01586725 eigenvalues EBANDS = -7094.41606023 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.49267595 eV energy without entropy = -941.50854320 energy(sigma->0) = -941.49796503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1242247E+02 (-0.1237627E+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 = 46039.57538467 -Hartree energ DENC = -76159.44418137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.71639733 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01594531 eigenvalues EBANDS = -7106.83861019 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.91514784 eV energy without entropy = -953.93109316 energy(sigma->0) = -953.92046295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4103258E+00 (-0.4097543E+00) number of electron 560.0000348 magnetization augmentation part 51.8659849 magnetization Broyden mixing: rms(total) = 0.80889E+01 rms(broyden)= 0.80833E+01 rms(prec ) = 0.84014E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -76159.44418137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.71639733 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01583277 eigenvalues EBANDS = -7107.24882340 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.32547360 eV energy without entropy = -954.34130637 energy(sigma->0) = -954.33075119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1077758E+03 (-0.4697487E+02) number of electron 560.0000294 magnetization augmentation part 42.2246499 magnetization Broyden mixing: rms(total) = 0.37409E+01 rms(broyden)= 0.37386E+01 rms(prec ) = 0.37739E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1313 1.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -77474.98750313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.35328508 PAW double counting = 45719.26302492 -45322.54410028 entropy T*S EENTRO = 0.01160855 eigenvalues EBANDS = -5743.93856521 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54969440 eV energy without entropy = -846.56130295 energy(sigma->0) = -846.55356392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4476919E+00 (-0.1459832E+01) number of electron 560.0000293 magnetization augmentation part 41.5470438 magnetization Broyden mixing: rms(total) = 0.14540E+01 rms(broyden)= 0.14538E+01 rms(prec ) = 0.14826E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 1.2730 1.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -77690.63913402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.29733291 PAW double counting = 65075.00851735 -64677.93498168 entropy T*S EENTRO = 0.01160047 eigenvalues EBANDS = -5539.13789318 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10200249 eV energy without entropy = -846.11360296 energy(sigma->0) = -846.10586931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3558359E+00 (-0.9586652E-01) number of electron 560.0000294 magnetization augmentation part 41.7584140 magnetization Broyden mixing: rms(total) = 0.59983E+00 rms(broyden)= 0.59981E+00 rms(prec ) = 0.61799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5564 1.0831 1.0831 2.5030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -77796.46737320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.17984775 PAW double counting = 74836.17222534 -74439.14593821 entropy T*S EENTRO = 0.01163416 eigenvalues EBANDS = -5436.78911809 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74616658 eV energy without entropy = -845.75780075 energy(sigma->0) = -845.75004464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.7578780E-01 (-0.4297921E-01) number of electron 560.0000293 magnetization augmentation part 41.6844899 magnetization Broyden mixing: rms(total) = 0.86985E-01 rms(broyden)= 0.86941E-01 rms(prec ) = 0.10040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 2.5142 1.0335 1.0335 1.3759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -77933.90515955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10055084 PAW double counting = 82680.38597124 -82283.91282878 entropy T*S EENTRO = 0.01169504 eigenvalues EBANDS = -5304.64316323 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67037878 eV energy without entropy = -845.68207383 energy(sigma->0) = -845.67427713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.6521990E-02 (-0.7001486E-02) number of electron 560.0000293 magnetization augmentation part 41.6428137 magnetization Broyden mixing: rms(total) = 0.57490E-01 rms(broyden)= 0.57459E-01 rms(prec ) = 0.69007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 2.5592 1.6586 1.0183 1.0183 0.7287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -77961.88218272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64399474 PAW double counting = 82232.21644346 -81835.70645373 entropy T*S EENTRO = 0.01168913 eigenvalues EBANDS = -5277.23990333 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66385679 eV energy without entropy = -845.67554592 energy(sigma->0) = -845.66775317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.7344895E-02 (-0.7573484E-03) number of electron 560.0000293 magnetization augmentation part 41.6557468 magnetization Broyden mixing: rms(total) = 0.31431E-01 rms(broyden)= 0.31426E-01 rms(prec ) = 0.43973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 2.5028 2.2455 1.0287 1.0287 1.0204 1.0204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -77978.23925380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.79375150 PAW double counting = 82023.51872681 -81626.91788944 entropy T*S EENTRO = 0.01176406 eigenvalues EBANDS = -5261.11616669 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65651190 eV energy without entropy = -845.66827596 energy(sigma->0) = -845.66043325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.6779982E-02 (-0.7070418E-03) number of electron 560.0000293 magnetization augmentation part 41.6554838 magnetization Broyden mixing: rms(total) = 0.12604E-01 rms(broyden)= 0.12591E-01 rms(prec ) = 0.24740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 2.9863 2.5041 1.1602 1.1602 0.9318 0.9386 0.9386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -78001.22406652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95303675 PAW double counting = 81706.38337547 -81309.71481359 entropy T*S EENTRO = 0.01205618 eigenvalues EBANDS = -5238.35187587 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64973192 eV energy without entropy = -845.66178810 energy(sigma->0) = -845.65375064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.9384164E-03 (-0.5493957E-03) number of electron 560.0000293 magnetization augmentation part 41.6610312 magnetization Broyden mixing: rms(total) = 0.14817E-01 rms(broyden)= 0.14809E-01 rms(prec ) = 0.20115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5296 3.1831 2.5388 1.1524 1.1524 1.2858 1.1000 0.9120 0.9120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -78021.27765696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.05235030 PAW double counting = 81608.40126702 -81211.67857294 entropy T*S EENTRO = 0.01253171 eigenvalues EBANDS = -5218.45126829 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64879350 eV energy without entropy = -845.66132521 energy(sigma->0) = -845.65297074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3694607E-02 (-0.4190994E-03) number of electron 560.0000293 magnetization augmentation part 41.6589314 magnetization Broyden mixing: rms(total) = 0.10034E-01 rms(broyden)= 0.10021E-01 rms(prec ) = 0.13317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6071 3.5128 2.4665 2.1007 1.1799 1.1799 1.0759 0.9096 1.0193 1.0193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -78033.77406065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08999615 PAW double counting = 81668.30744314 -81271.58945462 entropy T*S EENTRO = 0.01294352 eigenvalues EBANDS = -5205.99191130 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65248811 eV energy without entropy = -845.66543162 energy(sigma->0) = -845.65680261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4652436E-02 (-0.1427095E-03) number of electron 560.0000293 magnetization augmentation part 41.6566654 magnetization Broyden mixing: rms(total) = 0.40950E-02 rms(broyden)= 0.40849E-02 rms(prec ) = 0.61287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7621 5.1572 2.7743 2.4526 1.0922 1.0922 1.1050 1.1050 0.9011 0.9705 0.9705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -78044.42795518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12632130 PAW double counting = 81751.99382836 -81355.28336730 entropy T*S EENTRO = 0.01361530 eigenvalues EBANDS = -5195.37213869 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65714054 eV energy without entropy = -845.67075584 energy(sigma->0) = -845.66167898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2660775E-02 (-0.5559194E-04) number of electron 560.0000293 magnetization augmentation part 41.6556623 magnetization Broyden mixing: rms(total) = 0.37537E-02 rms(broyden)= 0.37484E-02 rms(prec ) = 0.45142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7635 5.7136 2.7687 2.4911 1.0612 1.0612 1.1127 1.1127 1.1208 1.1208 0.9178 0.9178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -78050.52114692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13212243 PAW double counting = 81768.66684539 -81371.95916669 entropy T*S EENTRO = 0.01424770 eigenvalues EBANDS = -5189.28525889 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65980132 eV energy without entropy = -845.67404902 energy(sigma->0) = -845.66455055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1116968E-02 (-0.3414862E-04) number of electron 560.0000293 magnetization augmentation part 41.6561095 magnetization Broyden mixing: rms(total) = 0.29411E-02 rms(broyden)= 0.29360E-02 rms(prec ) = 0.35427E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6456 5.7480 2.7521 2.4838 1.0661 1.0661 1.1226 1.1226 1.1214 1.1214 0.9232 0.9232 0.2961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -78051.82598749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12882072 PAW double counting = 81761.13653727 -81364.42858688 entropy T*S EENTRO = 0.01474521 eigenvalues EBANDS = -5187.97900278 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66091829 eV energy without entropy = -845.67566349 energy(sigma->0) = -845.66583336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2868 total energy-change (2. order) :-0.5138819E-03 (-0.3876606E-05) number of electron 560.0000293 magnetization augmentation part 41.6563036 magnetization Broyden mixing: rms(total) = 0.21318E-02 rms(broyden)= 0.21289E-02 rms(prec ) = 0.27898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7455 6.3455 2.8268 2.5264 1.4760 1.4760 1.0767 1.0767 0.9186 0.9186 1.0601 1.0601 0.9652 0.9652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -78052.26452376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12640978 PAW double counting = 81752.62781613 -81355.91958633 entropy T*S EENTRO = 0.01509622 eigenvalues EBANDS = -5187.53919988 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66143217 eV energy without entropy = -845.67652839 energy(sigma->0) = -845.66646424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.7510802E-03 (-0.8056584E-05) number of electron 560.0000293 magnetization augmentation part 41.6563988 magnetization Broyden mixing: rms(total) = 0.24133E-02 rms(broyden)= 0.23980E-02 rms(prec ) = 0.31121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6461 6.3165 2.8477 2.5117 1.7555 1.0905 1.0905 1.1529 1.0872 1.0872 0.9184 0.9184 0.9553 0.9553 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -78053.36698345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12368721 PAW double counting = 81750.06620974 -81353.35878958 entropy T*S EENTRO = 0.01615743 eigenvalues EBANDS = -5186.43502026 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66218325 eV energy without entropy = -845.67834068 energy(sigma->0) = -845.66756906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.1452587E-04 (-0.2943261E-05) number of electron 560.0000293 magnetization augmentation part 41.6563422 magnetization Broyden mixing: rms(total) = 0.19812E-02 rms(broyden)= 0.19808E-02 rms(prec ) = 0.26069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5959 6.3921 2.8457 2.5254 1.6664 1.3307 0.9844 0.9844 1.0793 1.0793 1.0734 1.0734 0.9206 0.9206 0.6531 0.4096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -78053.20344201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12329435 PAW double counting = 81749.39963420 -81352.69230555 entropy T*S EENTRO = 0.01578059 eigenvalues EBANDS = -5186.59768596 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66216872 eV energy without entropy = -845.67794931 energy(sigma->0) = -845.66742892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8239361E-04 (-0.1001263E-05) number of electron 560.0000293 magnetization augmentation part 41.6563300 magnetization Broyden mixing: rms(total) = 0.19597E-02 rms(broyden)= 0.19596E-02 rms(prec ) = 0.25665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7873 7.5219 1.8782 3.1330 2.6298 2.3455 1.2046 1.0556 1.0556 0.8623 0.8623 1.0341 1.0341 1.0396 1.0396 0.9504 0.9504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -78053.29609168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12369797 PAW double counting = 81750.01581219 -81353.30840030 entropy T*S EENTRO = 0.01576026 eigenvalues EBANDS = -5186.50558523 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66225112 eV energy without entropy = -845.67801138 energy(sigma->0) = -845.66750454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3705 total energy-change (2. order) :-0.3280598E-03 (-0.2026712E-04) number of electron 560.0000293 magnetization augmentation part 41.6562057 magnetization Broyden mixing: rms(total) = 0.27917E-02 rms(broyden)= 0.27816E-02 rms(prec ) = 0.30667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6903 7.4993 1.9550 3.1159 2.6380 2.3342 1.2581 1.0522 1.0522 1.0096 1.0096 1.0546 1.0546 0.8586 0.8586 0.9344 0.9344 0.1159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -78053.18384262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12268752 PAW double counting = 81749.31884962 -81352.61078851 entropy T*S EENTRO = 0.01470532 eigenvalues EBANDS = -5186.61674616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66257918 eV energy without entropy = -845.67728450 energy(sigma->0) = -845.66748095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1798067E-04 (-0.7000929E-05) number of electron 560.0000293 magnetization augmentation part 41.6563031 magnetization Broyden mixing: rms(total) = 0.34942E-02 rms(broyden)= 0.34933E-02 rms(prec ) = 0.37736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6019 7.4971 1.9729 3.1123 2.6380 2.3292 1.2644 1.0450 1.0450 0.9335 0.9335 1.0101 1.0101 1.0547 1.0547 0.8579 0.8579 0.1092 0.1092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -78053.10308983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12250067 PAW double counting = 81749.43999976 -81352.73186596 entropy T*S EENTRO = 0.01459450 eigenvalues EBANDS = -5186.69729195 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66259716 eV energy without entropy = -845.67719166 energy(sigma->0) = -845.66746199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.4564936E-07 (-0.1599198E-06) number of electron 560.0000293 magnetization augmentation part 41.6563031 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.57538467 -Hartree energ DENC = -78053.09861676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12250521 PAW double counting = 81749.45598936 -81352.74786068 entropy T*S EENTRO = 0.01458882 eigenvalues EBANDS = -5186.70175881 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66259720 eV energy without entropy = -845.67718602 energy(sigma->0) = -845.66746014 -------------------------------------------------------------------------------------------------------- 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 -90.1353 2 -90.1968 3 -89.9363 4 -89.9900 5 -89.8673 6 -90.1893 7 -90.2271 8 -90.0373 9 -90.1472 10 -89.9870 11 -89.9688 12 -90.2206 13 -90.1790 14 -90.0760 15 -90.2767 16 -90.1772 17 -90.8664 18 -90.0046 19 -90.1406 20 -90.1592 21 -90.1834 22 -90.0775 23 -90.0785 24 -90.3857 25 -89.9881 26 -90.3519 27 -90.1575 28 -90.9750 29 -90.5224 30 -90.3593 31 -90.4360 32 -75.5108 33 -76.1083 34 -76.0830 35 -75.7276 36 -76.5271 37 -75.9122 38 -76.0796 39 -75.7639 40 -76.0648 41 -75.9571 42 -76.0707 43 -75.4543 44 -76.0541 45 -76.0413 46 -76.0630 47 -76.4204 48 -75.5373 49 -75.8125 50 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1.07195 8.73013 3.43572 0.002879 -0.001065 0.091505 0.82611 8.53496 10.86184 0.310661 -0.150851 0.043096 3.47007 8.49364 5.35472 -0.005362 -0.039179 0.037045 3.34088 8.17831 12.63021 -0.068924 0.369362 -0.097890 6.05402 1.68671 9.06180 0.018109 -0.027454 -0.088084 8.43817 0.96283 7.22206 0.079414 -0.011782 0.017144 7.92113 1.18781 14.45234 -0.178977 0.073438 0.112768 5.77992 3.59475 3.48153 0.051449 -0.016793 0.109829 5.81259 4.13731 10.80144 -0.301250 0.778763 -0.130810 8.21829 3.38571 5.37797 0.025087 0.035036 0.039129 8.13650 3.44317 12.56035 0.040314 -0.014124 0.026692 6.12592 6.61369 9.02469 -0.056197 -0.060471 0.215815 8.50051 5.89070 7.14882 0.066040 0.035398 0.138424 7.89181 6.37688 15.27464 0.109445 0.171696 0.191745 5.85112 8.47203 3.45956 0.037820 0.002184 0.123346 5.71534 9.01134 10.85393 0.381921 -0.638556 0.643419 8.31669 8.28469 5.30648 0.000341 0.004078 0.013379 8.16519 8.34059 12.76884 -0.006071 -0.146627 0.134903 9.39804 3.77619 15.24813 -0.071906 0.050839 0.030667 5.28495 2.17417 15.27552 -0.067872 0.120730 -0.039303 5.61054 5.04410 16.77476 -0.315245 -0.181278 -0.482510 0.66226 0.16681 2.42295 -0.010695 -0.007350 -0.026851 0.75887 0.29854 10.27441 -0.112439 0.008106 -0.102179 2.90234 2.36454 6.28998 0.000729 0.038252 -0.025960 2.94980 1.83285 12.94379 -0.003916 0.139623 0.081339 1.46938 2.63659 2.52250 0.012025 0.025030 -0.034174 1.48663 2.71351 9.72389 -0.036333 -0.178582 -0.139040 4.03951 4.78911 6.27773 0.019625 -0.102774 -0.066077 3.48431 4.30339 13.97656 -0.013677 -0.235299 -0.143460 4.49760 3.02877 4.31449 0.053643 -0.019502 -0.050594 4.33448 3.67200 11.26242 -0.514713 -0.606543 1.489380 2.13493 4.26225 4.55615 -0.065633 0.023355 -0.040302 1.90749 3.96575 12.04180 0.029903 0.037388 0.012703 2.56977 0.70314 8.34894 0.051680 -0.008039 -0.077703 1.46937 0.70074 14.93066 0.082315 -0.020661 -0.060816 0.10127 1.42851 7.87645 -0.062444 0.017090 -0.086676 8.73572 2.24864 15.42128 -0.028599 -0.008429 0.007895 0.45962 5.08884 2.57202 -0.006467 0.004193 -0.020848 0.65559 5.15467 10.10537 -0.244732 0.174411 -0.467669 2.96912 7.25033 6.28584 -0.016713 0.076865 -0.066856 3.67843 6.71191 13.20641 0.137119 0.056372 -0.224802 1.58035 7.44972 2.50044 0.009845 -0.020565 -0.030534 1.36834 7.60243 9.65692 -0.025789 0.095966 -0.017805 4.07443 9.68731 6.28742 0.019976 -0.061286 -0.038857 3.64845 9.19615 13.85835 -0.033973 -0.012901 -0.021728 4.60886 7.90561 4.34981 0.042082 0.002971 -0.034839 4.25067 8.49844 11.33230 0.281240 0.026004 -0.253650 2.24022 9.12930 4.50392 -0.050460 0.024739 -0.035737 1.79300 8.42773 12.17319 0.004388 -0.071530 -0.018935 2.66471 5.64461 8.39878 0.078767 0.025683 -0.119989 0.24468 6.27738 7.66230 -0.035633 0.059536 -0.125258 9.00768 5.26175 15.90227 -0.360673 -0.071171 -0.084088 5.40179 9.64412 2.45033 0.004631 -0.009199 -0.036800 5.57307 0.80063 10.34514 0.086286 -0.049489 0.192100 7.93010 1.91788 6.01076 -0.030169 0.052021 -0.020318 7.63627 1.95198 13.02506 -0.018146 0.044960 -0.000192 6.30340 2.32626 2.53849 -0.013414 0.010115 -0.031064 6.38445 3.18246 9.61212 0.082033 -0.089554 0.114768 8.53081 4.35370 6.64493 -0.012265 -0.116267 -0.093698 8.96328 4.17905 13.72825 -0.047799 0.006851 -0.032928 9.46665 3.22759 4.35691 0.083202 -0.022995 -0.060667 9.18737 3.20005 11.41404 1.188295 -0.301509 -1.836707 6.94432 3.96806 4.55966 -0.075025 0.017715 -0.047941 6.84924 4.25196 12.05133 0.017975 0.029667 0.032660 7.35881 0.96868 8.43178 -0.060284 0.015923 0.018071 6.49438 0.96873 15.25725 -0.154505 0.575910 0.156997 4.91743 1.83061 7.91856 0.037774 0.004214 0.018509 3.84213 1.44595 15.51990 0.070823 0.147310 0.012972 5.36508 4.78358 2.47861 -0.009196 0.015195 -0.059950 5.69316 5.66081 10.26478 -0.175118 0.105064 -0.385788 8.01512 6.79763 5.89224 -0.033918 0.065017 -0.055500 8.11577 6.99168 13.73093 -0.244006 -0.038023 0.095518 6.34351 7.18914 2.52059 0.009689 0.000408 -0.034802 6.28342 8.11344 9.62901 -0.009641 0.087572 -0.118664 8.63301 9.22321 6.59846 0.006838 -0.057086 -0.042367 8.63524 9.53557 13.90545 -0.091201 -0.003701 0.022038 9.56397 8.15141 4.28599 0.091644 -0.021676 -0.047502 9.09184 8.09275 11.38789 -0.733963 0.312189 1.735423 7.04670 8.88143 4.49138 -0.090475 0.045350 -0.064854 6.72570 8.84200 12.16233 0.002471 -0.009584 0.028223 7.52852 6.07982 8.43060 0.004029 -0.016016 -0.066622 6.42488 5.65971 15.42389 0.315735 0.552394 0.317958 5.03364 6.65883 7.83177 -0.028523 0.016066 -0.104676 3.97134 5.94771 15.88459 -0.185218 0.101207 0.379699 5.39822 3.44390 16.28019 -0.501965 -0.186875 -0.037441 5.27552 2.62972 13.67527 -0.015322 0.159922 0.093413 8.08829 7.59631 16.37075 -0.087527 -0.048049 -0.051642 1.18038 3.56604 15.76422 0.004519 0.051213 0.015351 1.61427 6.30149 14.67264 -0.049396 0.126940 0.070276 6.72902 4.70930 17.93184 0.709132 -0.259896 0.705617 4.60854 5.89892 17.96813 0.828010 -0.496881 1.555134 0.96997 1.11061 2.51920 0.001932 -0.017613 -0.002115 1.91101 2.92067 1.70578 0.006248 -0.016359 0.013504 0.89969 5.98315 2.57297 0.006606 0.001741 0.004358 2.01151 7.69841 1.66639 -0.001879 -0.009926 0.030503 5.73694 0.83651 2.53741 0.005025 -0.013085 -0.017169 6.67964 2.59178 1.68331 0.003963 -0.011695 0.015546 5.73957 5.70577 2.54378 0.014440 0.012282 0.003999 6.73312 7.44186 1.66745 0.009778 -0.016364 0.024916 5.98756 2.22458 13.12687 -0.119222 -0.002328 0.151829 0.78950 0.14425 14.50040 0.006682 0.020701 0.011184 7.48696 8.35658 16.28264 0.045386 -0.021954 0.016184 1.44570 2.62294 15.80211 -0.009869 0.013753 -0.026951 1.12991 5.98440 15.45516 -0.134789 -0.005502 0.073056 7.59168 5.12962 17.99041 0.300570 0.197255 -0.157691 4.92082 5.87445 18.94037 -0.368972 -0.080323 -2.121705 3.73984 6.36017 16.83218 0.051759 -0.603512 -1.390269 ----------------------------------------------------------------------------------- total drift: 0.039374 0.051505 0.047785 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.6625972025 eV energy without entropy= -845.6771860224 energy(sigma->0) = -845.66746014 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.982 0.499 2.111 4 0.627 0.982 0.503 2.113 5 0.622 0.991 0.526 2.139 6 0.619 0.975 0.509 2.103 7 0.602 0.911 0.458 1.971 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.627 0.984 0.502 2.113 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.516 2.117 13 0.619 0.975 0.508 2.102 14 0.626 0.994 0.523 2.143 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.947 0.471 2.037 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.616 0.920 0.444 1.981 25 0.629 0.983 0.500 2.112 26 0.615 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.599 0.890 0.431 1.920 29 0.623 0.954 0.472 2.049 30 0.616 0.940 0.465 2.021 31 0.589 0.862 0.416 1.866 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.976 0.006 4.218 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 4.233 39 1.236 2.998 0.006 4.241 40 1.235 2.990 0.006 4.230 41 1.235 2.971 0.005 4.211 42 1.234 2.991 0.005 4.230 43 1.235 3.003 0.006 4.244 44 1.235 2.991 0.006 4.232 45 1.239 2.968 0.010 4.217 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 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 1.237 2.998 0.006 4.241 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 2.989 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.002 0.005 4.240 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.231 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.242 2.942 0.006 4.189 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.237 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.242 2.936 0.006 4.184 77 1.231 3.005 0.005 4.241 78 1.242 2.969 0.007 4.218 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.228 2.961 0.004 4.193 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.234 2.948 0.005 4.186 87 1.229 3.009 0.004 4.242 88 1.238 2.959 0.006 4.202 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.007 0.005 4.244 92 1.242 2.953 0.006 4.201 93 1.231 3.007 0.005 4.242 94 1.234 2.965 0.007 4.206 95 1.226 2.978 0.004 4.208 96 1.243 2.979 0.010 4.232 97 1.245 2.949 0.011 4.204 98 1.245 2.957 0.011 4.213 99 1.244 2.966 0.011 4.220 100 1.240 2.977 0.010 4.227 101 1.245 2.909 0.009 4.162 102 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 0.146 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.155 0.006 0.000 0.162 116 0.140 0.004 0.000 0.145 117 0.122 0.005 0.000 0.127 -------------------------------------------------- tot 108.03 239.03 15.97 363.03 total amount of memory used by VASP MPI-rank0 426133. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12067. 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): 1066.317 User time (sec): 873.268 System time (sec): 193.049 Elapsed time (sec): 1066.560 Maximum memory used (kb): 939180. Average memory used (kb): N/A Minor page faults: 302644 Major page faults: 0 Voluntary context switches: 21892