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 01:44:07 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 1.63 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 0.349 0.537- 43 1.64 35 1.66 39 1.66 41 1.68 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 0.324 0.597 0.618- 39 1.62 99 1.63 51 1.64 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 0.840 0.539- 57 1.62 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 0.814 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 0.815 0.656 0.652- 97 1.65 92 1.66 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 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.543 0.217 0.651- 95 1.63 78 1.63 96 1.66 76 1.69 31 0.574 0.517 0.715- 100 1.69 95 1.73 92 1.75 101 1.94 94 2.11 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 0.357 0.442 0.596- 10 1.62 7 1.66 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.68 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.407 0.514- 5 1.60 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 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 0.687 0.563- 14 1.62 10 1.64 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 0.375 0.944 0.592- 14 1.62 3 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- 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 0.926 0.540 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 0.783 0.200 0.556- 21 1.64 17 1.64 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.920 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 0.668 0.097 0.651- 17 1.65 30 1.69 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.393 0.148 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 0.833 0.718 0.586- 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 0.886 0.978 0.594- 17 1.66 28 1.71 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.68 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.663 0.578 0.655- 24 1.66 31 1.75 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.401 0.617 0.681- 117 0.97 10 1.67 31 2.11 95 0.559 0.346 0.695- 30 1.63 31 1.73 96 0.542 0.270 0.584- 110 0.98 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 0.165 0.646 0.626- 114 0.97 10 1.63 100 0.694 0.480 0.765- 115 0.97 31 1.69 101 0.467 0.614 0.772- 116 0.95 31 1.94 102 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 0.615 0.229 0.560- 96 0.98 111 0.082 0.015 0.619- 45 0.98 112 0.768 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.117 0.614 0.659- 99 0.97 115 0.783 0.524 0.769- 100 0.97 116 0.506 0.601 0.809- 101 0.95 117 0.382 0.658 0.718- 94 0.97 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 0.302892100 0.088354600 0.608935520 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.343161710 0.348599430 0.537255380 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.323568210 0.596761040 0.617816650 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342711770 0.839792260 0.539043760 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.813685460 0.121823820 0.616790150 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834838570 0.353197360 0.536105910 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.814826560 0.655643560 0.651720480 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.838157050 0.856125910 0.544877250 0.964565930 0.387374450 0.650768170 0.543033920 0.217465110 0.651024370 0.574255050 0.516986510 0.714895540 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.303084140 0.187521940 0.552395320 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.357321260 0.441922420 0.596471480 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195480000 0.406823390 0.513943450 0.263719420 0.072158670 0.356370560 0.151089580 0.072114550 0.637326170 0.010392970 0.146599630 0.336202620 0.896403640 0.230724350 0.658151020 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376914190 0.687309770 0.563087980 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374593150 0.943765810 0.591567090 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183897110 0.865266390 0.519626880 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.926195750 0.539861170 0.678774440 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.783483930 0.200219440 0.555945150 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919590990 0.428767790 0.585898880 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702783870 0.436253090 0.514412610 0.755190000 0.099409530 0.359906590 0.667814700 0.097192020 0.651050290 0.504645980 0.187864810 0.338000330 0.393002590 0.148155270 0.662444590 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.832661400 0.718332960 0.585598270 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.886187780 0.978327460 0.593521380 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690176820 0.907329440 0.519144630 0.772605710 0.623934630 0.359856240 0.663253360 0.578206780 0.655144310 0.516571310 0.683355240 0.334295690 0.400576030 0.617455390 0.680944400 0.559199980 0.346369430 0.694978310 0.541915200 0.270499900 0.583621100 0.830042460 0.780064340 0.698925280 0.121356180 0.365889660 0.672932750 0.165160360 0.646498140 0.625594590 0.693682730 0.479887570 0.764959320 0.466753020 0.613564770 0.771872610 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 0.614814470 0.228542980 0.560383720 0.081518230 0.015099840 0.618974100 0.768137270 0.857887930 0.695021200 0.148217720 0.269003200 0.674479850 0.116665360 0.614033200 0.659380490 0.782542380 0.524201570 0.768913120 0.506011910 0.600552640 0.808605370 0.381527300 0.657530220 0.717955900 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 0.30289210 0.08835460 0.60893552 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34316171 0.34859943 0.53725538 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32356821 0.59676104 0.61781665 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34271177 0.83979226 0.53904376 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81368546 0.12182382 0.61679015 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83483857 0.35319736 0.53610591 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81482656 0.65564356 0.65172048 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83815705 0.85612591 0.54487725 0.96456593 0.38737445 0.65076817 0.54303392 0.21746511 0.65102437 0.57425505 0.51698651 0.71489554 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30308414 0.18752194 0.55239532 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35732126 0.44192242 0.59647148 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19548000 0.40682339 0.51394345 0.26371942 0.07215867 0.35637056 0.15108958 0.07211455 0.63732617 0.01039297 0.14659963 0.33620262 0.89640364 0.23072435 0.65815102 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37691419 0.68730977 0.56308798 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37459315 0.94376581 0.59156709 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18389711 0.86526639 0.51962688 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92619575 0.53986117 0.67877444 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78348393 0.20021944 0.55594515 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91959099 0.42876779 0.58589888 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70278387 0.43625309 0.51441261 0.75519000 0.09940953 0.35990659 0.66781470 0.09719202 0.65105029 0.50464598 0.18786481 0.33800033 0.39300259 0.14815527 0.66244459 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83266140 0.71833296 0.58559827 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88618778 0.97832746 0.59352138 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69017682 0.90732944 0.51914463 0.77260571 0.62393463 0.35985624 0.66325336 0.57820678 0.65514431 0.51657131 0.68335524 0.33429569 0.40057603 0.61745539 0.68094440 0.55919998 0.34636943 0.69497831 0.54191520 0.27049990 0.58362110 0.83004246 0.78006434 0.69892528 0.12135618 0.36588966 0.67293275 0.16516036 0.64649814 0.62559459 0.69368273 0.47988757 0.76495932 0.46675302 0.61356477 0.77187261 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 0.61481447 0.22854298 0.56038372 0.08151823 0.01509984 0.61897410 0.76813727 0.85788793 0.69502120 0.14821772 0.26900320 0.67447985 0.11666536 0.61403320 0.65938049 0.78254238 0.52420157 0.76891312 0.50601191 0.60055264 0.80860537 0.38152730 0.65753022 0.71795590 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95147755 0.86095550 14.26594650 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.34387751 3.39686440 12.58664712 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.15295218 5.81503054 14.47401077 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33949315 8.18320451 12.62854472 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.92881150 1.18709029 14.44996226 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13493417 3.44166810 12.55971771 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.93993075 6.38880065 15.26829885 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16727051 8.34236483 12.76520985 9.39903908 3.77470060 15.24598844 5.29149629 2.11904962 15.25199061 5.59572497 5.03768199 16.74834394 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.95334885 1.82727379 12.94134079 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.48185270 4.30623348 13.97394296 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90481967 3.96421730 12.04050268 2.56976642 0.70313717 8.34893544 1.47226522 0.70270725 14.93107357 0.10127243 1.42851371 7.87644740 8.73484392 2.24825190 15.41895149 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67277248 6.69736634 13.19184501 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.65015552 9.19635606 13.85904448 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.79195229 8.43143259 12.17365226 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 9.02514777 5.26058000 15.90211037 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.63451813 1.95100229 13.02450507 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96078888 4.17805055 13.72625147 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84815092 4.25098971 12.05149402 7.35881302 0.96867827 8.43177642 6.50740014 0.94707014 15.25259786 4.91743192 1.83061483 7.91856357 3.82954300 1.44367236 15.51953987 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.11371913 6.99966623 13.71920888 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63529731 9.53313584 13.90482896 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72530379 8.84130841 12.16235427 7.52851727 6.07981869 8.43059684 6.46295298 5.63423189 15.34851125 5.03363615 6.65883213 7.83177245 3.90334102 6.01668291 15.95294750 5.44902355 3.37513456 16.28172945 5.28059512 2.63583759 13.67288837 8.08819934 7.60119655 16.37419780 1.18253345 3.56534593 15.76525313 1.60937540 6.29968476 14.65622986 6.75946650 4.67617805 17.92122216 4.54819079 5.97877146 18.08318451 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 5.99094894 2.22699593 13.12849047 0.79433972 0.14713767 14.50112714 7.48497536 8.35953451 16.28273427 1.44428089 2.62125326 15.80149809 1.13682460 5.98333599 15.44775512 7.62534336 5.10798784 18.01385052 4.93074197 5.85197710 18.94374785 3.71772410 6.40718487 16.82004108 -------------------------------------------------------------------------------------------------------- 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 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) : 0.4228696E+04 (-0.2385119E+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 = 45937.35848226 -Hartree energ DENC = -76061.86002143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.32230114 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01600248 eigenvalues EBANDS = -1919.20112254 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.69555832 eV energy without entropy = 4228.67955583 energy(sigma->0) = 4228.69022416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4653442E+04 (-0.4556341E+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 = 45937.35848226 -Hartree energ DENC = -76061.86002143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.32230114 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02258477 eigenvalues EBANDS = -6572.64999904 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.74673589 eV energy without entropy = -424.76932066 energy(sigma->0) = -424.75426415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5162009E+03 (-0.5138586E+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 = 45937.35848226 -Hartree energ DENC = -76061.86002143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.32230114 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01797680 eigenvalues EBANDS = -7088.84631653 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.94766135 eV energy without entropy = -940.96563815 energy(sigma->0) = -940.95365362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1243134E+02 (-0.1238402E+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 = 45937.35848226 -Hartree energ DENC = -76061.86002143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.32230114 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01806401 eigenvalues EBANDS = -7101.27774361 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.37900122 eV energy without entropy = -953.39706523 energy(sigma->0) = -953.38502256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4102397E+00 (-0.4096879E+00) number of electron 560.0000390 magnetization augmentation part 51.8737617 magnetization Broyden mixing: rms(total) = 0.80759E+01 rms(broyden)= 0.80703E+01 rms(prec ) = 0.83894E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -76061.86002143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.32230114 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01793278 eigenvalues EBANDS = -7101.68785202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.78924087 eV energy without entropy = -953.80717365 energy(sigma->0) = -953.79521846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1078619E+03 (-0.4706918E+02) number of electron 560.0000332 magnetization augmentation part 42.1950036 magnetization Broyden mixing: rms(total) = 0.37321E+01 rms(broyden)= 0.37298E+01 rms(prec ) = 0.37649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1279 1.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77372.69853624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.02644166 PAW double counting = 45620.31006927 -45223.54675353 entropy T*S EENTRO = 0.01200137 eigenvalues EBANDS = -5743.10618578 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92730999 eV energy without entropy = -845.93931136 energy(sigma->0) = -845.93131045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4231839E+00 (-0.1441828E+01) number of electron 560.0000330 magnetization augmentation part 41.5377574 magnetization Broyden mixing: rms(total) = 0.14555E+01 rms(broyden)= 0.14553E+01 rms(prec ) = 0.14839E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 1.2706 1.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77582.06195236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.78288367 PAW double counting = 64781.28619647 -64384.10309353 entropy T*S EENTRO = 0.01160147 eigenvalues EBANDS = -5544.49541507 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.50412610 eV energy without entropy = -845.51572757 energy(sigma->0) = -845.50799325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3435463E+00 (-0.9467166E-01) number of electron 560.0000331 magnetization augmentation part 41.7410532 magnetization Broyden mixing: rms(total) = 0.60198E+00 rms(broyden)= 0.60196E+00 rms(prec ) = 0.61976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5539 1.0810 1.0810 2.4997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77685.46917209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.70118401 PAW double counting = 74491.40867926 -74094.28574558 entropy T*S EENTRO = 0.01160234 eigenvalues EBANDS = -5444.60278096 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16057977 eV energy without entropy = -845.17218211 energy(sigma->0) = -845.16444722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6224433E-01 (-0.4247989E-01) number of electron 560.0000331 magnetization augmentation part 41.6701817 magnetization Broyden mixing: rms(total) = 0.86720E-01 rms(broyden)= 0.86674E-01 rms(prec ) = 0.99234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 2.5142 1.3470 1.0297 1.0297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77818.45715929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.56797600 PAW double counting = 82291.16716841 -81894.58371984 entropy T*S EENTRO = 0.01160144 eigenvalues EBANDS = -5316.87985543 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.09833544 eV energy without entropy = -845.10993688 energy(sigma->0) = -845.10220259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.3475144E-02 (-0.6804969E-02) number of electron 560.0000331 magnetization augmentation part 41.6297546 magnetization Broyden mixing: rms(total) = 0.58050E-01 rms(broyden)= 0.58020E-01 rms(prec ) = 0.68561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.5587 1.6386 1.0137 1.0137 0.7384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77844.62603105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10953508 PAW double counting = 81877.02971394 -81480.41418829 entropy T*S EENTRO = 0.01160006 eigenvalues EBANDS = -5291.28114329 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.09486030 eV energy without entropy = -845.10646036 energy(sigma->0) = -845.09872699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5591716E-02 (-0.7600366E-03) number of electron 560.0000331 magnetization augmentation part 41.6414031 magnetization Broyden mixing: rms(total) = 0.31546E-01 rms(broyden)= 0.31541E-01 rms(prec ) = 0.42973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.4969 2.2386 1.0256 1.0256 1.0126 1.0126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77860.32775931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.27047366 PAW double counting = 81664.09424283 -81267.38939312 entropy T*S EENTRO = 0.01160080 eigenvalues EBANDS = -5275.82408670 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08926858 eV energy without entropy = -845.10086938 energy(sigma->0) = -845.09313552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.5021404E-02 (-0.6722296E-03) number of electron 560.0000331 magnetization augmentation part 41.6409658 magnetization Broyden mixing: rms(total) = 0.12289E-01 rms(broyden)= 0.12277E-01 rms(prec ) = 0.23698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5084 2.9641 2.5100 1.1502 1.1502 0.9269 0.9286 0.9286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77881.30593773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42452661 PAW double counting = 81348.95905859 -80952.18864262 entropy T*S EENTRO = 0.01160338 eigenvalues EBANDS = -5255.06050867 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08424718 eV energy without entropy = -845.09585056 energy(sigma->0) = -845.08811497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.3243413E-03 (-0.4702443E-03) number of electron 560.0000331 magnetization augmentation part 41.6460723 magnetization Broyden mixing: rms(total) = 0.13960E-01 rms(broyden)= 0.13953E-01 rms(prec ) = 0.19124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5072 3.1101 2.5362 1.1458 1.1458 1.1639 1.1639 0.8962 0.8962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77899.53931284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.52415344 PAW double counting = 81246.67789891 -80849.85487087 entropy T*S EENTRO = 0.01160689 eigenvalues EBANDS = -5236.97905163 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08392284 eV energy without entropy = -845.09552973 energy(sigma->0) = -845.08779180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3311947E-02 (-0.3335195E-03) number of electron 560.0000331 magnetization augmentation part 41.6441662 magnetization Broyden mixing: rms(total) = 0.95301E-02 rms(broyden)= 0.95195E-02 rms(prec ) = 0.12957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 3.3403 2.5059 1.8672 1.0999 1.0999 1.0553 0.9195 0.9971 0.9971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77910.18753972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56011467 PAW double counting = 81302.45449222 -80905.63544541 entropy T*S EENTRO = 0.01160832 eigenvalues EBANDS = -5226.36611813 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08723479 eV energy without entropy = -845.09884311 energy(sigma->0) = -845.09110423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3962050E-02 (-0.9133620E-04) number of electron 560.0000331 magnetization augmentation part 41.6430326 magnetization Broyden mixing: rms(total) = 0.36056E-02 rms(broyden)= 0.36005E-02 rms(prec ) = 0.61360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7447 5.0351 2.7888 2.4621 1.0770 1.0770 1.1020 1.1020 0.9058 0.9488 0.9488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77919.37586794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.58963184 PAW double counting = 81370.04616726 -80973.23152395 entropy T*S EENTRO = 0.01161161 eigenvalues EBANDS = -5217.20686890 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.09119684 eV energy without entropy = -845.10280844 energy(sigma->0) = -845.09506737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3294192E-02 (-0.6220522E-04) number of electron 560.0000331 magnetization augmentation part 41.6415393 magnetization Broyden mixing: rms(total) = 0.34682E-02 rms(broyden)= 0.34658E-02 rms(prec ) = 0.41561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7712 5.7461 2.7980 2.4961 1.0810 1.0810 1.3093 1.0276 1.0276 1.0164 0.9504 0.9504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77926.57997511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.60398726 PAW double counting = 81401.89975588 -81005.09023907 entropy T*S EENTRO = 0.01161427 eigenvalues EBANDS = -5210.01528750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.09449103 eV energy without entropy = -845.10610529 energy(sigma->0) = -845.09836245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1277160E-02 (-0.2427113E-04) number of electron 560.0000331 magnetization augmentation part 41.6415044 magnetization Broyden mixing: rms(total) = 0.24512E-02 rms(broyden)= 0.24493E-02 rms(prec ) = 0.28931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6936 5.8934 2.7776 2.4846 1.5514 1.0922 1.0922 1.0141 1.0141 0.9965 0.9965 0.8904 0.5200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77927.80104021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.60144860 PAW double counting = 81391.60705499 -80994.79766046 entropy T*S EENTRO = 0.01161456 eigenvalues EBANDS = -5208.79283892 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.09576819 eV energy without entropy = -845.10738274 energy(sigma->0) = -845.09963971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2310 total energy-change (2. order) :-0.6493730E-03 (-0.2255629E-05) number of electron 560.0000331 magnetization augmentation part 41.6417634 magnetization Broyden mixing: rms(total) = 0.15051E-02 rms(broyden)= 0.15049E-02 rms(prec ) = 0.18803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8656 7.0900 3.0838 2.5813 2.3692 1.0029 1.0029 1.0477 1.0477 1.0823 1.0823 0.9709 0.9458 0.9458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77928.12295716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.59708221 PAW double counting = 81380.26312739 -80983.45306088 entropy T*S EENTRO = 0.01161445 eigenvalues EBANDS = -5208.46787682 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.09641756 eV energy without entropy = -845.10803201 energy(sigma->0) = -845.10028904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2733 total energy-change (2. order) :-0.7280995E-03 (-0.5216632E-05) number of electron 560.0000331 magnetization augmentation part 41.6421384 magnetization Broyden mixing: rms(total) = 0.62338E-03 rms(broyden)= 0.62229E-03 rms(prec ) = 0.78392E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8550 7.5169 3.4203 2.6275 2.4453 1.0246 1.0246 1.0893 1.0893 1.0878 1.0878 0.9066 0.9066 0.8720 0.8720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77928.65944704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.59227073 PAW double counting = 81376.04129336 -80979.23140272 entropy T*S EENTRO = 0.01161458 eigenvalues EBANDS = -5207.92712783 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.09714566 eV energy without entropy = -845.10876024 energy(sigma->0) = -845.10101719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2220 total energy-change (2. order) :-0.1232504E-03 (-0.2270296E-05) number of electron 560.0000331 magnetization augmentation part 41.6420745 magnetization Broyden mixing: rms(total) = 0.60879E-03 rms(broyden)= 0.60816E-03 rms(prec ) = 0.69002E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8505 7.8078 3.6773 2.7319 2.4498 1.3896 0.9731 0.9731 1.1406 1.1406 0.9497 0.9497 1.0232 1.0232 0.8207 0.7075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77928.72562162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.59321254 PAW double counting = 81376.19746545 -80979.38791082 entropy T*S EENTRO = 0.01161463 eigenvalues EBANDS = -5207.86168234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.09726891 eV energy without entropy = -845.10888354 energy(sigma->0) = -845.10114045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.6200552E-04 (-0.4746223E-06) number of electron 560.0000331 magnetization augmentation part 41.6420550 magnetization Broyden mixing: rms(total) = 0.50206E-03 rms(broyden)= 0.50200E-03 rms(prec ) = 0.54973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8660 7.8706 3.9235 2.7736 2.4404 2.0015 0.9966 0.9966 1.1639 1.1639 1.0478 1.0478 0.9297 0.9297 0.8681 0.8513 0.8513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77928.71625297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.59403583 PAW double counting = 81376.52909784 -80979.71908701 entropy T*S EENTRO = 0.01161462 eigenvalues EBANDS = -5207.87239248 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.09733092 eV energy without entropy = -845.10894554 energy(sigma->0) = -845.10120246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3191711E-04 (-0.3182186E-06) number of electron 560.0000331 magnetization augmentation part 41.6420221 magnetization Broyden mixing: rms(total) = 0.24284E-03 rms(broyden)= 0.24272E-03 rms(prec ) = 0.27249E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8822 7.9653 4.3681 2.8386 2.4934 2.0724 1.0133 1.0133 1.1687 1.1687 1.1308 1.1308 1.1232 0.9673 0.9673 0.9555 0.8107 0.8107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77928.69115154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.59462923 PAW double counting = 81377.75127105 -80980.94090769 entropy T*S EENTRO = 0.01161461 eigenvalues EBANDS = -5207.89847176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.09736283 eV energy without entropy = -845.10897745 energy(sigma->0) = -845.10123437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1038227E-04 (-0.1346035E-06) number of electron 560.0000331 magnetization augmentation part 41.6419931 magnetization Broyden mixing: rms(total) = 0.13540E-03 rms(broyden)= 0.13530E-03 rms(prec ) = 0.15394E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8757 7.9704 4.7154 2.8810 2.4922 2.2558 1.5376 1.0146 1.0146 1.2093 1.2093 1.0900 1.0900 1.0067 1.0067 0.8835 0.8835 0.7512 0.7512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77928.69210205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.59505074 PAW double counting = 81377.80997799 -80980.99958049 entropy T*S EENTRO = 0.01161464 eigenvalues EBANDS = -5207.89798729 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.09737322 eV energy without entropy = -845.10898785 energy(sigma->0) = -845.10124476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3477784E-05 (-0.6300391E-07) number of electron 560.0000331 magnetization augmentation part 41.6419931 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45937.35848226 -Hartree energ DENC = -77928.69359410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.59526046 PAW double counting = 81377.94918106 -80981.13884088 entropy T*S EENTRO = 0.01161468 eigenvalues EBANDS = -5207.89665117 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.09737669 eV energy without entropy = -845.10899137 energy(sigma->0) = -845.10124825 -------------------------------------------------------------------------------------------------------- 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 -90.1941 2 -90.2339 3 -90.0404 4 -89.9861 5 -89.9475 6 -90.2054 7 -90.3516 8 -90.0920 9 -90.1822 10 -90.2423 11 -89.9641 12 -90.2855 13 -90.1948 14 -90.1506 15 -90.3310 16 -90.2129 17 -90.9443 18 -89.9993 19 -90.2197 20 -90.1750 21 -90.2457 22 -90.1266 23 -90.1127 24 -90.4464 25 -89.9825 26 -90.4106 27 -90.1725 28 -90.9956 29 -90.5989 30 -90.3738 31 -90.9187 32 -75.4983 33 -76.1712 34 -76.1104 35 -75.8774 36 -76.5126 37 -75.9877 38 -76.1057 39 -75.7525 40 -76.0699 41 -76.0869 42 -76.0772 43 -75.5936 44 -76.1035 45 -76.1714 46 -76.1085 47 -76.5074 48 -75.5248 49 -75.8796 50 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1.07195 8.73013 3.43572 0.003917 -0.002187 0.054914 0.82611 8.53496 10.86184 0.285386 -0.149187 0.008142 3.47007 8.49364 5.35472 -0.005652 -0.039344 -0.000238 3.33949 8.18320 12.62854 0.011971 -0.088624 0.023012 6.05402 1.68671 9.06180 0.024623 -0.037285 -0.121713 8.43817 0.96283 7.22206 0.074160 -0.016604 -0.018461 7.92881 1.18709 14.44996 -0.135824 -0.001025 0.022462 5.77992 3.59475 3.48153 0.051660 -0.014078 0.071533 5.81259 4.13731 10.80144 -0.239898 0.815678 -0.154859 8.21829 3.38571 5.37797 0.024097 0.039352 0.002207 8.13493 3.44167 12.55972 0.017274 0.030895 0.009128 6.12592 6.61369 9.02469 -0.054798 -0.060150 0.191639 8.50051 5.89070 7.14882 0.058518 0.032534 0.105602 7.93993 6.38880 15.26830 -0.776484 -0.170740 0.103236 5.85112 8.47203 3.45956 0.038075 0.001233 0.084944 5.71534 9.01134 10.85393 0.407052 -0.649297 0.636751 8.31669 8.28469 5.30648 -0.000569 0.007503 -0.023526 8.16727 8.34236 12.76521 -0.054178 -0.033506 0.059408 9.39904 3.77470 15.24599 -0.003564 0.031563 0.028755 5.29150 2.11905 15.25199 -0.083762 0.882462 0.407763 5.59572 5.03768 16.74834 0.797966 -0.345055 0.413016 0.66226 0.16681 2.42295 -0.010240 -0.009847 -0.013442 0.75887 0.29854 10.27441 -0.110843 0.016340 -0.097191 2.90234 2.36454 6.28998 0.001010 0.029315 -0.006774 2.95335 1.82727 12.94134 -0.037970 0.085854 0.049111 1.46938 2.63659 2.52250 0.010290 0.029479 -0.021404 1.48663 2.71351 9.72389 -0.024674 -0.165981 -0.117281 4.03951 4.78911 6.27773 0.020061 -0.094192 -0.048353 3.48185 4.30623 13.97394 0.011624 -0.053957 0.014608 4.49760 3.02877 4.31449 0.044514 -0.019918 -0.031460 4.33448 3.67200 11.26242 -0.500175 -0.638392 1.350454 2.13493 4.26225 4.55615 -0.056517 0.022683 -0.021530 1.90482 3.96422 12.04050 0.019973 0.017392 0.029315 2.56977 0.70314 8.34894 0.043340 -0.005123 -0.057654 1.47227 0.70271 14.93107 -0.045252 -0.015319 -0.007145 0.10127 1.42851 7.87645 -0.050008 0.021442 -0.066965 8.73484 2.24825 15.41895 0.018008 -0.000590 0.029941 0.45962 5.08884 2.57202 -0.006040 0.000135 -0.006944 0.65559 5.15467 10.10537 -0.239816 0.158672 -0.445581 2.96912 7.25033 6.28584 -0.016625 0.068579 -0.049059 3.67277 6.69737 13.19185 0.069303 0.249812 0.200693 1.58035 7.44972 2.50044 0.007532 -0.014788 -0.017011 1.36834 7.60243 9.65692 -0.024301 0.103368 0.001729 4.07443 9.68731 6.28742 0.020040 -0.050677 -0.020057 3.65016 9.19636 13.85904 -0.042997 0.000045 0.007865 4.60886 7.90561 4.34981 0.032954 0.003305 -0.015650 4.25067 8.49844 11.33230 0.284888 0.059033 -0.278845 2.24022 9.12930 4.50392 -0.041477 0.024877 -0.016617 1.79195 8.43143 12.17365 -0.002058 -0.043569 -0.008281 2.66471 5.64461 8.39878 0.069877 0.023215 -0.102252 0.24468 6.27738 7.66230 -0.025600 0.059810 -0.106571 9.02515 5.26058 15.90211 -0.232775 0.065738 -0.047014 5.40179 9.64412 2.45033 0.005545 -0.011780 -0.022271 5.57307 0.80063 10.34514 0.078589 -0.043546 0.201266 7.93010 1.91788 6.01076 -0.028538 0.043986 -0.002363 7.63452 1.95100 13.02451 0.012738 0.013783 0.010866 6.30340 2.32626 2.53849 -0.014442 0.014345 -0.018188 6.38445 3.18246 9.61212 0.070261 -0.084365 0.129768 8.53081 4.35370 6.64493 -0.010139 -0.107963 -0.076440 8.96079 4.17805 13.72625 0.011618 0.018068 0.050976 9.46665 3.22759 4.35691 0.074333 -0.025041 -0.042487 9.18737 3.20005 11.41404 1.186731 -0.309944 -1.832008 6.94432 3.96806 4.55966 -0.065397 0.016919 -0.028567 6.84815 4.25099 12.05149 0.005173 0.016248 0.006156 7.35881 0.96868 8.43178 -0.068188 0.019929 0.034662 6.50740 0.94707 15.25260 -0.216344 0.344302 0.075673 4.91743 1.83061 7.91856 0.044307 0.007552 0.036188 3.82954 1.44367 15.51954 0.246272 0.063114 0.023504 5.36508 4.78358 2.47861 -0.008155 0.010473 -0.044280 5.69316 5.66081 10.26478 -0.186475 0.080895 -0.371888 8.01512 6.79763 5.89224 -0.031989 0.057464 -0.038332 8.11372 6.99967 13.71921 -0.016720 -0.133981 0.222770 6.34351 7.18914 2.52059 0.008810 0.006154 -0.020528 6.28342 8.11344 9.62901 -0.014380 0.092851 -0.110760 8.63301 9.22321 6.59846 0.008492 -0.047265 -0.023905 8.63530 9.53314 13.90483 -0.000893 0.036934 0.007140 9.56397 8.15141 4.28599 0.082435 -0.023073 -0.029139 9.09184 8.09275 11.38789 -0.672926 0.329390 1.645490 7.04670 8.88143 4.49138 -0.080993 0.045233 -0.045914 6.72530 8.84131 12.16235 -0.004804 0.017655 0.006906 7.52852 6.07982 8.43060 -0.001600 -0.014219 -0.052127 6.46295 5.63423 15.34851 -0.463478 0.377764 1.313180 5.03364 6.65883 7.83177 -0.022852 0.016931 -0.090633 3.90334 6.01668 15.95295 1.258667 -1.581559 -2.377574 5.44902 3.37513 16.28173 -0.666524 0.859865 0.077716 5.28060 2.63584 13.67289 -0.063660 -0.073210 0.121994 8.08820 7.60120 16.37420 0.000403 -0.077910 -0.065029 1.18253 3.56535 15.76525 -0.049437 0.007802 -0.025685 1.60938 6.29968 14.65623 0.018307 0.059867 0.194608 6.75947 4.67618 17.92122 -0.041764 0.263925 -0.019500 4.54819 5.97877 18.08318 0.855961 -1.248527 -2.552901 0.96997 1.11061 2.51920 0.002009 -0.016534 -0.005513 1.91101 2.92067 1.70578 0.006489 -0.015834 0.008408 0.89969 5.98315 2.57297 0.007283 0.003584 0.000190 2.01151 7.69841 1.66639 -0.001372 -0.010824 0.024582 5.73694 0.83651 2.53741 0.004850 -0.012215 -0.020787 6.67964 2.59178 1.68331 0.003090 -0.011204 0.010622 5.73957 5.70577 2.54378 0.014301 0.013810 -0.000530 6.73312 7.44186 1.66745 0.008442 -0.016883 0.018875 5.99095 2.22700 13.12849 -0.064869 -0.013374 0.015249 0.79434 0.14714 14.50113 -0.078907 -0.031494 -0.020096 7.48498 8.35953 16.28273 0.043219 -0.040269 -0.003041 1.44428 2.62125 15.80150 0.006520 0.019869 -0.012469 1.13682 5.98334 15.44776 -0.161353 0.025400 0.060844 7.62534 5.10799 18.01385 -0.259728 0.137696 -0.273092 4.93074 5.85198 18.94375 0.630567 -0.184535 0.975664 3.71772 6.40718 16.82004 -0.714933 0.596485 1.083917 ----------------------------------------------------------------------------------- total drift: 0.042999 0.003611 0.045477 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.0973766939 eV energy without entropy= -845.1089913734 energy(sigma->0) = -845.10124825 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.988 0.504 2.124 4 0.627 0.982 0.503 2.113 5 0.623 0.993 0.527 2.143 6 0.619 0.975 0.509 2.103 7 0.601 0.909 0.457 1.966 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.963 0.485 2.070 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.625 0.990 0.519 2.134 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.045 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 1.034 0.559 2.229 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.615 0.917 0.441 1.973 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 0.600 0.897 0.437 1.935 29 0.622 0.953 0.471 2.047 30 0.619 0.947 0.470 2.036 31 0.583 0.769 0.328 1.680 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 4.228 35 1.236 2.977 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 1.234 2.987 0.005 4.226 40 1.235 2.990 0.006 4.230 41 1.234 2.975 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.236 3.004 0.006 4.246 44 1.235 2.991 0.006 4.232 45 1.240 2.971 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.238 2.983 0.006 4.227 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.003 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.232 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.242 2.946 0.006 4.194 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 4.240 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 4.246 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 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.241 2.944 0.007 4.192 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.221 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.965 0.004 4.199 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 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 1.243 2.920 0.006 4.169 93 1.231 3.007 0.005 4.242 94 1.230 2.998 0.008 4.236 95 1.228 2.955 0.004 4.187 96 1.245 2.977 0.010 4.232 97 1.244 2.950 0.011 4.205 98 1.245 2.956 0.011 4.212 99 1.246 2.961 0.011 4.218 100 1.241 2.949 0.009 4.199 101 1.251 2.898 0.010 4.159 102 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 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.152 0.006 0.000 0.158 116 0.162 0.006 0.000 0.169 117 0.143 0.007 0.000 0.150 -------------------------------------------------- tot 108.07 238.87 15.88 362.83 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): 1079.588 User time (sec): 890.369 System time (sec): 189.219 Elapsed time (sec): 1079.892 Maximum memory used (kb): 943176. Average memory used (kb): N/A Minor page faults: 297098 Major page faults: 0 Voluntary context switches: 23724