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 2025.07.02 04:35:09 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 0.301 0.088 0.609- 55 1.63 45 1.63 78 1.64 35 1.64 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 0.343 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.66 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 0.593 0.614- 39 1.61 51 1.63 99 1.64 94 1.66 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 0.342 0.841 0.539- 57 1.61 51 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 0.809 0.126 0.618- 66 1.64 76 1.65 47 1.65 86 1.67 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 0.355 0.536- 72 1.58 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 0.812 0.661 0.654- 92 1.63 97 1.65 82 1.67 62 1.69 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 0.837 0.857 0.546- 90 1.64 82 1.65 88 1.70 86 1.72 29 0.963 0.390 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.537 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.581 0.514 0.717- 95 1.66 100 1.68 92 1.69 101 1.70 94 2.12 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 0.302 0.185 0.551- 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 0.351 0.437 0.595- 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 1.66 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 0.149 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.233 0.659- 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 0.688 0.562- 14 1.62 10 1.63 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 0.943 0.592- 14 1.62 3 1.63 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.61 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.865 0.520- 14 1.63 12 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 0.921 0.541 0.679- 29 1.67 24 1.69 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 0.781 0.203 0.557- 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 0.430 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 1.58 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.438 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.663 0.110 0.653- 17 1.65 30 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.389 0.153 0.662- 30 1.63 3 1.64 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 0.830 0.720 0.587- 28 1.65 24 1.67 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 0.879 0.980 0.595- 17 1.67 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.70 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.689 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.661 0.593 0.662- 24 1.63 31 1.69 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.411 0.603 0.675- 117 0.99 10 1.66 31 2.12 95 0.549 0.354 0.696- 30 1.61 31 1.66 96 0.538 0.276 0.584- 110 0.98 30 1.66 97 0.839 0.786 0.700- 112 0.97 24 1.65 98 0.120 0.370 0.673- 113 0.98 29 1.63 99 0.168 0.652 0.629- 114 0.98 10 1.64 100 0.705 0.494 0.766- 115 0.97 31 1.68 101 0.469 0.575 0.767- 116 0.96 31 1.70 102 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 0.611 0.231 0.562- 96 0.98 111 0.078 0.015 0.619- 45 0.98 112 0.775 0.863 0.698- 97 0.97 113 0.149 0.274 0.674- 98 0.98 114 0.121 0.613 0.662- 99 0.98 115 0.795 0.530 0.757- 100 0.97 116 0.520 0.602 0.800- 101 0.96 117 0.375 0.641 0.711- 94 0.99 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 0.301335790 0.088287550 0.608520480 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.343365870 0.346003960 0.536446700 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.321856340 0.593099800 0.614376650 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342375320 0.840550470 0.538898960 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.808797470 0.125543480 0.618210260 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834886530 0.354541910 0.536143130 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.812493180 0.661229960 0.653817490 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.836803480 0.856591250 0.545537400 0.963173840 0.389720250 0.651010340 0.536635880 0.227690190 0.652068190 0.580857930 0.513758530 0.717124660 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.302341720 0.185227240 0.551170540 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.351395580 0.436971610 0.595207990 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195416730 0.406112420 0.513776630 0.263719420 0.072158670 0.356370560 0.149176050 0.071682560 0.636625580 0.010392970 0.146599630 0.336202620 0.895879240 0.232876960 0.658980110 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376792330 0.687623560 0.561614760 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.373920100 0.942929030 0.592048140 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183460370 0.864834000 0.519687630 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.920975290 0.540879470 0.679308690 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.780554940 0.203481350 0.557047090 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919333990 0.430497620 0.585899770 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702929290 0.437739890 0.514185920 0.755190000 0.099409530 0.359906590 0.663188180 0.110269200 0.653365150 0.504645980 0.187864810 0.338000330 0.388904750 0.153197430 0.661947050 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.829811580 0.719501370 0.586978270 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.879446070 0.979961590 0.595177180 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689373630 0.906978500 0.519144480 0.772605710 0.623934630 0.359856240 0.661228690 0.593339270 0.662469540 0.516571310 0.683355240 0.334295690 0.410964780 0.603472240 0.674513920 0.549066540 0.353800250 0.695971940 0.537898410 0.275956730 0.584000030 0.839026190 0.786168900 0.699808600 0.120189970 0.370486620 0.673030410 0.168174250 0.652186840 0.628664130 0.705202220 0.494431900 0.766328500 0.469271950 0.575261540 0.766942610 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 0.610503200 0.230528890 0.561852770 0.078045290 0.014896020 0.619215400 0.775359850 0.862910960 0.697777810 0.149256270 0.274240330 0.674253350 0.120794070 0.612510810 0.661529190 0.795276860 0.530166860 0.757201730 0.520082850 0.601968200 0.800414960 0.374514870 0.640732800 0.710868150 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 0.30133579 0.08828755 0.60852048 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34336587 0.34600396 0.53644670 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32185634 0.59309980 0.61437665 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34237532 0.84055047 0.53889896 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.80879747 0.12554348 0.61821026 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83488653 0.35454191 0.53614313 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81249318 0.66122996 0.65381749 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83680348 0.85659125 0.54553740 0.96317384 0.38972025 0.65101034 0.53663588 0.22769019 0.65206819 0.58085793 0.51375853 0.71712466 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30234172 0.18522724 0.55117054 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35139558 0.43697161 0.59520799 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19541673 0.40611242 0.51377663 0.26371942 0.07215867 0.35637056 0.14917605 0.07168256 0.63662558 0.01039297 0.14659963 0.33620262 0.89587924 0.23287696 0.65898011 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37679233 0.68762356 0.56161476 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37392010 0.94292903 0.59204814 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18346037 0.86483400 0.51968763 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92097529 0.54087947 0.67930869 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78055494 0.20348135 0.55704709 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91933399 0.43049762 0.58589977 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70292929 0.43773989 0.51418592 0.75519000 0.09940953 0.35990659 0.66318818 0.11026920 0.65336515 0.50464598 0.18786481 0.33800033 0.38890475 0.15319743 0.66194705 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82981158 0.71950137 0.58697827 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.87944607 0.97996159 0.59517718 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68937363 0.90697850 0.51914448 0.77260571 0.62393463 0.35985624 0.66122869 0.59333927 0.66246954 0.51657131 0.68335524 0.33429569 0.41096478 0.60347224 0.67451392 0.54906654 0.35380025 0.69597194 0.53789841 0.27595673 0.58400003 0.83902619 0.78616890 0.69980860 0.12018997 0.37048662 0.67303041 0.16817425 0.65218684 0.62866413 0.70520222 0.49443190 0.76632850 0.46927195 0.57526154 0.76694261 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 0.61050320 0.23052889 0.56185277 0.07804529 0.01489602 0.61921540 0.77535985 0.86291096 0.69777781 0.14925627 0.27424033 0.67425335 0.12079407 0.61251081 0.66152919 0.79527686 0.53016686 0.75720173 0.52008285 0.60196820 0.80041496 0.37451487 0.64073280 0.71086815 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.93631237 0.86030214 14.25622308 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.34586691 3.37157331 12.56770162 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13627117 5.77935424 14.39341956 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33621468 8.19059276 12.62515239 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.88118136 1.22333584 14.48323214 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13540151 3.45476982 12.56058968 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91719354 6.44323632 15.31742693 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15408089 8.34689925 12.78067564 9.38547411 3.79755883 15.25166192 5.22915174 2.21868607 15.27644489 5.66006554 5.00622752 16.80056705 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94611447 1.80491350 12.91264704 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.42411098 4.25799120 13.94434232 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90420315 3.95728938 12.03659448 2.56976642 0.70313717 8.34893544 1.45361917 0.69849780 14.91466037 0.10127243 1.42851371 7.87644740 8.72973400 2.26922762 15.43837514 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67158504 6.70042401 13.15733088 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64359711 9.18820221 13.87031437 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78769655 8.42721924 12.17507550 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.97427794 5.27050264 15.91462661 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.60597711 1.98278739 13.05032097 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.95828459 4.19490657 13.72627232 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84956794 4.26547756 12.04618319 7.35881302 0.96867827 8.43177642 6.46231785 1.07449837 15.30682966 4.91743192 1.83061483 7.91856357 3.78961233 1.49280478 15.50788366 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.08594958 7.01105159 13.75153908 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.56960393 9.54905932 13.94362052 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.71747725 8.83788874 12.16235075 7.52851727 6.07981869 8.43059684 6.44322395 5.78168772 15.52012439 5.03363615 6.65883213 7.83177245 4.00457233 5.88042662 15.80229627 5.35028007 3.44754285 16.30500790 5.24145423 2.68901068 13.68176582 8.17573968 7.66068134 16.39489194 1.17116953 3.61014018 15.76754108 1.63874371 6.35511727 14.72814207 6.87171610 4.81790265 17.95329887 4.57273605 5.60553253 17.96768605 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 5.94893854 2.24634727 13.16290690 0.76049828 0.14515159 14.50678024 7.55535449 8.40848053 16.34731524 1.45440086 2.67228553 15.79619172 1.17705607 5.96850134 15.49809417 7.74943221 5.16611554 17.73947983 5.06785372 5.86577077 18.75186555 3.64939274 6.24350544 16.65399154 -------------------------------------------------------------------------------------------------------- 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 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. 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) : 0.4238300E+04 (-0.2386155E+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 = 45984.92401591 -Hartree energ DENC = -76094.96695334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13454164 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00074701 eigenvalues EBANDS = -1924.85221888 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.30004873 eV energy without entropy = 4238.29930172 energy(sigma->0) = 4238.29979973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4665147E+04 (-0.4567245E+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 = 45984.92401591 -Hartree energ DENC = -76094.96695334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13454164 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02489629 eigenvalues EBANDS = -6590.02327911 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.84686221 eV energy without entropy = -426.87175850 energy(sigma->0) = -426.85516097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5154445E+03 (-0.5132099E+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 = 45984.92401591 -Hartree energ DENC = -76094.96695334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13454164 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.13528922 eigenvalues EBANDS = -7105.57812865 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.29131882 eV energy without entropy = -942.42660804 energy(sigma->0) = -942.33641523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1232974E+02 (-0.1228335E+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 = 45984.92401591 -Hartree energ DENC = -76094.96695334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13454164 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.13927786 eigenvalues EBANDS = -7117.91185286 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.62105440 eV energy without entropy = -954.76033226 energy(sigma->0) = -954.66748035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4058475E+00 (-0.4053223E+00) number of electron 560.0000213 magnetization augmentation part 51.8853536 magnetization Broyden mixing: rms(total) = 0.81068E+01 rms(broyden)= 0.81012E+01 rms(prec ) = 0.84192E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -76094.96695334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13454164 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.13725064 eigenvalues EBANDS = -7118.31567317 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.02690192 eV energy without entropy = -955.16415256 energy(sigma->0) = -955.07265214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1077246E+03 (-0.4700399E+02) number of electron 560.0000176 magnetization augmentation part 42.2508708 magnetization Broyden mixing: rms(total) = 0.37519E+01 rms(broyden)= 0.37495E+01 rms(prec ) = 0.37858E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1310 1.1310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77416.05058745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.86926480 PAW double counting = 45797.92275502 -45401.24482899 entropy T*S EENTRO = 0.09913202 eigenvalues EBANDS = -5749.53925419 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.30233189 eV energy without entropy = -847.40146391 energy(sigma->0) = -847.33537590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6174641E+00 (-0.1488935E+01) number of electron 560.0000176 magnetization augmentation part 41.5709346 magnetization Broyden mixing: rms(total) = 0.14794E+01 rms(broyden)= 0.14791E+01 rms(prec ) = 0.15083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 1.2232 1.3492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77630.17217129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.94700330 PAW double counting = 65218.48773611 -64821.47713610 entropy T*S EENTRO = 0.08011177 eigenvalues EBANDS = -5546.19159848 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.68486779 eV energy without entropy = -846.76497956 energy(sigma->0) = -846.71157171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.3026347E+00 (-0.9022192E-01) number of electron 560.0000173 magnetization augmentation part 41.7503472 magnetization Broyden mixing: rms(total) = 0.59502E+00 rms(broyden)= 0.59483E+00 rms(prec ) = 0.61427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4799 1.0731 1.0731 2.2934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77742.01473136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.05821183 PAW double counting = 75698.93347438 -75301.93455714 entropy T*S EENTRO = 0.07997829 eigenvalues EBANDS = -5438.14579600 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38223311 eV energy without entropy = -846.46221140 energy(sigma->0) = -846.40889254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3570 total energy-change (2. order) : 0.9205696E-01 (-0.7856778E-01) number of electron 560.0000177 magnetization augmentation part 41.7335845 magnetization Broyden mixing: rms(total) = 0.15772E+00 rms(broyden)= 0.15736E+00 rms(prec ) = 0.17349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 2.5243 1.1318 1.1318 0.7173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77846.43246144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.85074695 PAW double counting = 82214.47546165 -81817.91667282 entropy T*S EENTRO = 0.06776709 eigenvalues EBANDS = -5337.97620448 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29017615 eV energy without entropy = -846.35794324 energy(sigma->0) = -846.31276518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.8798632E-02 (-0.1593448E-01) number of electron 560.0000175 magnetization augmentation part 41.6902748 magnetization Broyden mixing: rms(total) = 0.14032E+00 rms(broyden)= 0.13956E+00 rms(prec ) = 0.16025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2038 2.5161 1.1635 1.1635 0.7918 0.3841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77883.96232750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.17131349 PAW double counting = 83057.61766004 -82661.15945771 entropy T*S EENTRO = 0.09888888 eigenvalues EBANDS = -5301.68864161 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28137752 eV energy without entropy = -846.38026640 energy(sigma->0) = -846.31434048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.2590939E-01 (-0.6732178E-02) number of electron 560.0000175 magnetization augmentation part 41.6809418 magnetization Broyden mixing: rms(total) = 0.89943E-01 rms(broyden)= 0.89345E-01 rms(prec ) = 0.98995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1714 2.5689 1.4048 1.0745 0.8360 0.8360 0.3079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77891.32216728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28005298 PAW double counting = 82845.75600003 -82449.28125765 entropy T*S EENTRO = 0.09611182 eigenvalues EBANDS = -5294.42539491 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25546813 eV energy without entropy = -846.35157994 energy(sigma->0) = -846.28750540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.1048918E-02 (-0.4790477E-02) number of electron 560.0000173 magnetization augmentation part 41.6741667 magnetization Broyden mixing: rms(total) = 0.88194E-01 rms(broyden)= 0.87742E-01 rms(prec ) = 0.10118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1103 2.5628 1.7036 0.9842 0.9049 0.6718 0.6718 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77907.57066658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50953270 PAW double counting = 82603.86270245 -82207.34523547 entropy T*S EENTRO = 0.10691628 eigenvalues EBANDS = -5278.46095333 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25651704 eV energy without entropy = -846.36343332 energy(sigma->0) = -846.29215580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3804 total energy-change (2. order) : 0.4455340E-02 (-0.1072803E-01) number of electron 560.0000175 magnetization augmentation part 41.6723686 magnetization Broyden mixing: rms(total) = 0.94910E-01 rms(broyden)= 0.93856E-01 rms(prec ) = 0.11003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1121 2.5917 1.9963 1.0199 1.0199 0.9836 0.5512 0.5030 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77915.29805846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59103614 PAW double counting = 82361.68828596 -81965.13880972 entropy T*S EENTRO = 0.10248193 eigenvalues EBANDS = -5270.83818445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25206170 eV energy without entropy = -846.35454364 energy(sigma->0) = -846.28622235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) : 0.4517670E-02 (-0.1034712E-02) number of electron 560.0000173 magnetization augmentation part 41.6744885 magnetization Broyden mixing: rms(total) = 0.63209E-01 rms(broyden)= 0.62151E-01 rms(prec ) = 0.73711E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0924 2.5675 2.3733 1.0280 1.0280 0.9287 0.9287 0.3777 0.3777 0.2217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77927.25256802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64040992 PAW double counting = 82186.20507441 -81789.61340890 entropy T*S EENTRO = 0.11261816 eigenvalues EBANDS = -5258.98085650 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24754403 eV energy without entropy = -846.36016220 energy(sigma->0) = -846.28508342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.1075681E-02 (-0.4171895E-02) number of electron 560.0000175 magnetization augmentation part 41.6765373 magnetization Broyden mixing: rms(total) = 0.55865E-01 rms(broyden)= 0.55173E-01 rms(prec ) = 0.66819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 2.6251 2.6251 1.1326 1.1326 0.9517 0.9517 0.8056 0.3711 0.3711 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77935.30973518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68173236 PAW double counting = 82056.93962696 -81660.32413157 entropy T*S EENTRO = 0.10969387 eigenvalues EBANDS = -5250.98484168 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24646835 eV energy without entropy = -846.35616222 energy(sigma->0) = -846.28303298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1338752E-02 (-0.6149485E-03) number of electron 560.0000174 magnetization augmentation part 41.6769659 magnetization Broyden mixing: rms(total) = 0.13250E-01 rms(broyden)= 0.12584E-01 rms(prec ) = 0.18616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1361 2.8645 2.5787 1.3916 0.9803 0.9803 1.1198 0.9440 0.6624 0.3817 0.3817 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77948.04606566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73177604 PAW double counting = 81999.59376390 -81602.95700590 entropy T*S EENTRO = 0.11565688 eigenvalues EBANDS = -5238.32444176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24512960 eV energy without entropy = -846.36078648 energy(sigma->0) = -846.28368190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2925210E-02 (-0.4124195E-03) number of electron 560.0000173 magnetization augmentation part 41.6777255 magnetization Broyden mixing: rms(total) = 0.19244E-01 rms(broyden)= 0.19094E-01 rms(prec ) = 0.23097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1390 2.9658 2.5767 1.6672 1.0830 1.0392 1.0392 0.9126 0.9126 0.4989 0.3805 0.3805 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77957.53017862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76096206 PAW double counting = 82006.30929925 -81609.66572471 entropy T*S EENTRO = 0.11901116 eigenvalues EBANDS = -5228.88261085 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24805481 eV energy without entropy = -846.36706598 energy(sigma->0) = -846.28772520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) :-0.2459609E-02 (-0.2674949E-03) number of electron 560.0000174 magnetization augmentation part 41.6766655 magnetization Broyden mixing: rms(total) = 0.24146E-01 rms(broyden)= 0.23893E-01 rms(prec ) = 0.28178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1604 3.4220 2.5466 2.0689 1.1002 1.1002 1.0018 0.9584 0.7153 0.7153 0.5036 0.3706 0.3706 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77963.01006106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78775315 PAW double counting = 82037.94854024 -81641.30844154 entropy T*S EENTRO = 0.11783355 eigenvalues EBANDS = -5223.42732565 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25051442 eV energy without entropy = -846.36834797 energy(sigma->0) = -846.28979227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.1999605E-02 (-0.8421872E-04) number of electron 560.0000173 magnetization augmentation part 41.6760927 magnetization Broyden mixing: rms(total) = 0.65237E-02 rms(broyden)= 0.62159E-02 rms(prec ) = 0.81936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2230 4.0092 2.5919 2.2945 1.1482 1.1374 1.1374 0.9653 0.9653 0.7501 0.7501 0.4262 0.3668 0.3668 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77969.43337060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80688287 PAW double counting = 82051.96973790 -81655.32743040 entropy T*S EENTRO = 0.12062171 eigenvalues EBANDS = -5217.03014240 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25251402 eV energy without entropy = -846.37313574 energy(sigma->0) = -846.29272126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2327843E-02 (-0.5546769E-04) number of electron 560.0000174 magnetization augmentation part 41.6756994 magnetization Broyden mixing: rms(total) = 0.59978E-02 rms(broyden)= 0.59730E-02 rms(prec ) = 0.73843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 4.8336 2.6174 2.4453 1.2138 1.2138 1.0860 1.0126 1.0126 0.8272 0.8272 0.6946 0.2125 0.4246 0.3653 0.3653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77973.35802902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81703539 PAW double counting = 82064.07505446 -81667.43309204 entropy T*S EENTRO = 0.12054784 eigenvalues EBANDS = -5213.11754539 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25484187 eV energy without entropy = -846.37538971 energy(sigma->0) = -846.29502448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1511001E-02 (-0.1946670E-04) number of electron 560.0000173 magnetization augmentation part 41.6755614 magnetization Broyden mixing: rms(total) = 0.31964E-02 rms(broyden)= 0.31277E-02 rms(prec ) = 0.39771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 5.3185 2.6643 2.4722 1.8150 0.9700 0.9700 1.1072 1.1072 0.9752 0.9752 0.6961 0.6961 0.2125 0.4287 0.3656 0.3656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77976.08014755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81923270 PAW double counting = 82072.53128848 -81675.88933014 entropy T*S EENTRO = 0.12116347 eigenvalues EBANDS = -5210.39974673 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25635287 eV energy without entropy = -846.37751634 energy(sigma->0) = -846.29674069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2931 total energy-change (2. order) :-0.8306465E-03 (-0.6099325E-05) number of electron 560.0000174 magnetization augmentation part 41.6756904 magnetization Broyden mixing: rms(total) = 0.16030E-02 rms(broyden)= 0.15996E-02 rms(prec ) = 0.20781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 5.9033 2.7894 2.4950 1.7548 1.7548 1.0079 1.0079 1.0658 1.0658 0.9363 0.7930 0.7930 0.6079 0.2125 0.4282 0.3654 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77977.03490581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81710281 PAW double counting = 82072.94486248 -81676.30327065 entropy T*S EENTRO = 0.12099312 eigenvalues EBANDS = -5209.44315236 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25718351 eV energy without entropy = -846.37817664 energy(sigma->0) = -846.29751456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.5485103E-03 (-0.4731542E-05) number of electron 560.0000174 magnetization augmentation part 41.6758886 magnetization Broyden mixing: rms(total) = 0.21022E-02 rms(broyden)= 0.20893E-02 rms(prec ) = 0.24482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4087 6.4600 2.8272 2.4158 2.0121 2.0121 0.9931 0.9931 1.0830 1.0830 0.9261 0.9261 0.8529 0.7635 0.6365 0.2125 0.4285 0.3655 0.3655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77977.83894737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81669429 PAW double counting = 82073.27635401 -81676.63509554 entropy T*S EENTRO = 0.12097244 eigenvalues EBANDS = -5208.63889676 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25773202 eV energy without entropy = -846.37870447 energy(sigma->0) = -846.29805617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2047588E-03 (-0.1739082E-05) number of electron 560.0000173 magnetization augmentation part 41.6756954 magnetization Broyden mixing: rms(total) = 0.11869E-02 rms(broyden)= 0.11615E-02 rms(prec ) = 0.13927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 6.9640 3.1341 2.5316 1.9622 1.9622 1.3681 1.0502 1.0502 0.9947 0.9348 0.9348 0.8657 0.8657 0.7547 0.6513 0.2125 0.4284 0.3655 0.3655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77978.21364719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81837166 PAW double counting = 82072.38547116 -81675.74474637 entropy T*S EENTRO = 0.12118946 eigenvalues EBANDS = -5208.26576240 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25793678 eV energy without entropy = -846.37912624 energy(sigma->0) = -846.29833327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1345295E-03 (-0.7205910E-06) number of electron 560.0000173 magnetization augmentation part 41.6756356 magnetization Broyden mixing: rms(total) = 0.93852E-03 rms(broyden)= 0.93777E-03 rms(prec ) = 0.10898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 7.4500 3.3564 2.6237 2.4437 2.4437 1.0212 1.0212 1.1220 1.1220 1.0393 1.0393 0.9634 0.9634 0.7936 0.7936 0.6456 0.2125 0.4284 0.3655 0.3655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77978.37102173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81887382 PAW double counting = 82072.94639504 -81676.30595089 entropy T*S EENTRO = 0.12110698 eigenvalues EBANDS = -5208.10866143 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25807131 eV energy without entropy = -846.37917829 energy(sigma->0) = -846.29844031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.6597104E-04 (-0.6434447E-06) number of electron 560.0000173 magnetization augmentation part 41.6756017 magnetization Broyden mixing: rms(total) = 0.43006E-03 rms(broyden)= 0.42741E-03 rms(prec ) = 0.50683E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5135 7.6053 3.8631 2.6148 2.3756 2.3756 1.2212 1.1946 1.1946 1.0664 1.0664 1.0195 0.8879 0.8879 0.8578 0.7652 0.7652 0.6511 0.2125 0.4284 0.3655 0.3655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77978.48999630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81955959 PAW double counting = 82072.01869743 -81675.37793977 entropy T*S EENTRO = 0.12106797 eigenvalues EBANDS = -5207.99071310 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25813728 eV energy without entropy = -846.37920525 energy(sigma->0) = -846.29849327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1450312E-04 (-0.3122276E-06) number of electron 560.0000173 magnetization augmentation part 41.6756576 magnetization Broyden mixing: rms(total) = 0.19571E-03 rms(broyden)= 0.19033E-03 rms(prec ) = 0.21678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4905 7.6409 3.9176 2.6058 2.4851 2.4851 1.2355 1.2355 1.0763 1.0763 1.1629 1.1128 0.8532 0.8532 0.9112 0.7297 0.7297 0.6537 0.6537 0.2125 0.3655 0.3655 0.4284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77978.46643171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81889740 PAW double counting = 82071.61575679 -81674.97478638 entropy T*S EENTRO = 0.12102712 eigenvalues EBANDS = -5208.01380191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25815179 eV energy without entropy = -846.37917891 energy(sigma->0) = -846.29849416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.3537170E-05 (-0.1587645E-06) number of electron 560.0000173 magnetization augmentation part 41.6756576 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45984.92401591 -Hartree energ DENC = -77978.46890375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81893087 PAW double counting = 82071.59307783 -81674.95204849 entropy T*S EENTRO = 0.12101920 eigenvalues EBANDS = -5208.01141788 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25815532 eV energy without entropy = -846.37917453 energy(sigma->0) = -846.29849506 -------------------------------------------------------------------------------------------------------- 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 -90.0903 2 -90.1083 3 -90.1927 4 -89.8858 5 -89.9210 6 -90.0855 7 -90.3203 8 -90.0161 9 -90.0508 10 -90.1068 11 -89.8860 12 -90.2657 13 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-.353E+00 -.546E-04 0.119E-03 0.299E-03 0.289E+02 0.981E+00 -.197E+03 -.329E+02 -.396E+01 0.204E+03 0.403E+01 0.307E+01 -.637E+01 -.459E-04 -.103E-03 0.256E-03 -.880E+02 -.273E+02 -.140E+03 0.960E+02 0.302E+02 0.138E+03 -.770E+01 -.296E+01 0.163E+01 -.112E-02 -.574E-03 0.434E-03 -.239E+02 -.407E+02 -.190E+03 0.284E+02 0.430E+02 0.198E+03 -.431E+01 -.237E+01 -.708E+01 0.274E-03 -.410E-03 -.263E-03 0.548E+02 -.615E+02 -.197E+03 -.575E+02 0.642E+02 0.204E+03 0.257E+01 -.276E+01 -.678E+01 0.231E-03 -.266E-03 0.294E-03 ----------------------------------------------------------------------------------------------- -.106E+03 -.739E+02 0.628E+02 0.554E-12 0.739E-12 0.119E-11 0.106E+03 0.739E+02 -.629E+02 0.428E-02 -.459E-02 0.513E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 -0.028116 0.101317 -0.005236 3.60745 1.20693 7.19747 -0.086206 -0.055071 0.004494 2.93631 0.86030 14.25622 0.002459 -0.075766 -0.039205 0.94443 3.87244 3.50819 -0.028913 -0.009674 0.077286 0.87618 3.72096 10.83849 -0.052626 0.356735 -0.650796 3.39064 3.61268 5.35788 0.012239 0.015580 0.057857 3.34587 3.37157 12.56770 -0.116333 0.071553 0.020608 1.22142 6.14950 8.95038 -0.072693 -0.178321 0.093506 3.66488 6.08197 7.18600 -0.002412 0.010429 0.111889 3.13627 5.77935 14.39342 -0.138883 0.009733 -0.041169 1.07195 8.73013 3.43572 0.015523 -0.013839 0.082335 0.82611 8.53496 10.86184 0.266144 -0.106971 -0.128522 3.47007 8.49364 5.35472 0.002692 -0.054861 0.074870 3.33621 8.19059 12.62515 0.000218 -0.028544 -0.140805 6.05402 1.68671 9.06180 0.069105 -0.081076 -0.267323 8.43817 0.96283 7.22206 0.102464 -0.001046 -0.035277 7.88118 1.22334 14.48323 0.045137 -0.013808 -0.132923 5.77992 3.59475 3.48153 0.022326 0.020266 0.050543 5.81259 4.13731 10.80144 -0.214656 0.898529 -0.396996 8.21829 3.38571 5.37797 0.032431 0.013778 0.096590 8.13540 3.45477 12.56059 -0.042069 0.022159 -0.144485 6.12592 6.61369 9.02469 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3.67200 11.26242 -0.404505 -0.669109 1.184167 2.13493 4.26225 4.55615 -0.068366 0.018457 -0.044140 1.90420 3.95729 12.03659 -0.024638 -0.024170 -0.017671 2.56977 0.70314 8.34894 0.044618 -0.006691 -0.024662 1.45362 0.69850 14.91466 0.001684 0.057471 -0.007020 0.10127 1.42851 7.87645 -0.035221 0.016604 -0.026326 8.72973 2.26923 15.43838 0.036679 0.085605 0.014708 0.45962 5.08884 2.57202 0.008303 -0.004770 -0.013400 0.65559 5.15467 10.10537 -0.260748 0.137497 -0.353596 2.96912 7.25033 6.28584 -0.020295 0.082897 -0.064087 3.67159 6.70042 13.15733 -0.057387 -0.131361 0.110308 1.58035 7.44972 2.50044 0.004908 -0.009865 -0.027384 1.36834 7.60243 9.65692 -0.034710 0.124695 0.078460 4.07443 9.68731 6.28742 0.019519 -0.057576 -0.032378 3.64360 9.18820 13.87031 -0.046211 0.189972 0.088056 4.60886 7.90561 4.34981 0.052169 0.009190 -0.035420 4.25067 8.49844 11.33230 0.263412 0.156816 -0.269847 2.24022 9.12930 4.50392 -0.064249 0.023609 -0.045608 1.78770 8.42722 12.17508 0.015988 0.011156 0.060590 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0.213897 -0.076345 0.509953 3.64939 6.24351 16.65399 -0.066558 -0.060029 -0.405190 ----------------------------------------------------------------------------------- total drift: 0.060661 0.042758 0.016636 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2581553244 eV energy without entropy= -846.3791745253 energy(sigma->0) = -846.29849506 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.981 0.498 2.109 4 0.627 0.982 0.504 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.605 0.927 0.473 2.006 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.628 0.980 0.495 2.102 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.974 0.508 2.102 14 0.626 0.995 0.524 2.144 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.618 0.945 0.470 2.033 18 0.629 0.982 0.501 2.112 19 0.623 0.989 0.521 2.133 20 0.617 0.981 0.520 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.932 0.456 2.006 25 0.629 0.983 0.501 2.112 26 0.616 0.968 0.504 2.088 27 0.617 0.981 0.519 2.116 28 0.598 0.883 0.424 1.905 29 0.622 0.954 0.472 2.049 30 0.621 0.962 0.485 2.067 31 0.597 0.886 0.429 1.912 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.988 0.006 4.228 35 1.237 2.975 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.232 2.996 0.005 4.234 39 1.237 3.002 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.219 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 2.999 0.005 4.237 50 1.234 2.988 0.006 4.229 51 1.237 2.990 0.006 4.233 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 2.984 0.007 4.232 56 1.235 2.990 0.006 4.231 57 1.232 3.004 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.240 2.951 0.006 4.196 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.242 2.990 0.007 4.239 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 1.241 2.997 0.007 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.020 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 3.000 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.239 2.951 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.242 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.229 2.963 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.944 0.005 4.181 87 1.229 3.008 0.004 4.242 88 1.239 2.951 0.006 4.195 89 1.233 2.993 0.005 4.232 90 1.229 2.983 0.004 4.216 91 1.231 3.009 0.005 4.245 92 1.239 2.965 0.006 4.210 93 1.230 3.008 0.005 4.243 94 1.238 2.986 0.009 4.233 95 1.227 2.993 0.004 4.223 96 1.245 2.979 0.010 4.235 97 1.244 2.951 0.011 4.206 98 1.245 2.957 0.011 4.213 99 1.245 2.956 0.011 4.211 100 1.246 2.946 0.010 4.203 101 1.248 2.947 0.011 4.207 102 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 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.161 116 0.157 0.006 0.000 0.163 117 0.142 0.006 0.000 0.148 -------------------------------------------------- tot 108.09 239.18 16.03 363.30 total amount of memory used by VASP MPI-rank0 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. 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): 1100.587 User time (sec): 887.708 System time (sec): 212.879 Elapsed time (sec): 1101.048 Maximum memory used (kb): 947268. Average memory used (kb): N/A Minor page faults: 314830 Major page faults: 0 Voluntary context switches: 24584