Due to some HTML parsing the message is not shown as expected: So I re entered the message:
Dear List I am trying to calculate the optical spectrum of a Zeolite compound and we have its experimental spectrum and it shows a clear absorption in Visible region (and the pure Zeolite compound is a colored one). So we expect that the Siesta’s spectrum would reflect this too. But when I tried the calculation (Pls see below part for its LOG and Input file) it runs and completed SCF cycle and it seems it stuck in the portion: --------------------------------------------------------- ... 130 -0.012952 -0.089863 0.127418 131 0.020422 0.101546 -0.046036 132 0.047941 -0.009764 0.000107 133 -0.043814 -0.020094 -0.131299 134 -0.056622 0.062521 0.031526 135 0.042265 -0.027729 -0.004018 136 -0.016008 0.021773 0.020389 137 0.063636 -0.039750 -0.033829 138 0.055053 0.033202 -0.021522 Tot -0.005242 0.008209 -0.009872 Max 0.337362 Res 0.065680 sqrt( Sum f_i^2 / 3N ) Max 0.337362 constrained Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.89 2.86 1.82 -0.46 -0.58 -0.51 (Free)E + p*V (eV/cell) -19533.6875 Target enthalpy (eV/cell) -19529.8878 coxmol: Writing XMOL coordinates into file zif67optical.xyz siesta: Program’s energy decomposition (eV): siesta: Ebs = -5482.245303 siesta: Eions = 23083.627097 siesta: Ena = 3227.550941 siesta: Ekin = 16297.878613 siesta: Enl = -9828.161993 siesta: Eso = 0.000000 siesta: Edftu = 0.000000 siesta: DEna = -413.734991 siesta: DUscf = 64.552342 siesta: DUext = 0.000000 siesta: Exc = -5794.300663 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -19529.842846 siesta: Etot = -19529.842848 siesta: FreeEng = -19529.887822 siesta: Final energy (eV): siesta: Band Struct. = -5482.245303 siesta: Kinetic = 16297.878613 siesta: Hartree = 30900.513857 siesta: Edftu = 0.000000 siesta: Eso = 0.000000 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -5794.300663 siesta: Ion-electron = -76563.859626 siesta: Ion-ion = 15629.924971 siesta: Ekinion = 0.000000 siesta: Total = -19529.842848 siesta: Fermi = -4.707019 siesta: Atomic forces (eV/Ang): siesta: 1 -0.026727 0.000182 -0.015051 siesta: 2 0.044114 -0.043744 -0.001681 siesta: 3 0.020104 -0.007544 -0.115776 siesta: 4 0.054796 -0.053486 -0.025071 … … siesta: 129 -0.036863 -0.041463 -0.047218 siesta: 130 -0.012952 -0.089863 0.127418 siesta: 131 0.020422 0.101546 -0.046036 siesta: 132 0.047941 -0.009764 0.000107 siesta: 133 -0.043814 -0.020094 -0.131299 siesta: 134 -0.056622 0.062521 0.031526 siesta: 135 0.042265 -0.027729 -0.004018 -------------------------------------------------------------------------------- I wonder why it didnt complete Atomic Forces for Atom number:136-138! A completed output is also attached, and pls note that I used PSP flles from Simune and PAO information from the forum. I hope Siesta users can suggest an indication in this error log. Was it a Memory Problem? (I have 4+GB RAM free while running this calculation as I can see from top command) Thanks in advance Krishna ///////////////////////////////////////// INPUT ///////////////////////////////////////// SystemName zif67optical SystemLabel zif67optical NumberOfSpecies 4 NumberOfAtoms 138 %block ChemicalSpeciesLabel 1 27 Co 2 7 N 3 6 C 4 1 H %endblock ChemicalSpeciesLabel PAO.BasisSize DZP PAO.BasisType split PAO.EnergyShift 0.02 Ry XC.Functional GGA XC.Authors PBE kgrid.Cutoff 0. Bohr # Gamma only, didnt work (use this OR below one) %block kgrid_Monkhorst_Pack 4 0 0 0.5 0 4 0 0.5 0 0 4 0.5 %endblock kgrid_Monkhorst_Pack MinSCFIterations 3 MaxSCFIterations 1000 MeshCutoff 350 Ry DM.MixingWeight 0.025 SCF.Mixer.History 6 # replace DM.NumberPulay scf.Mixer.Variant GR scf.Mixer.Kick 3 DM.Tolerance 0.001 XC.functional GGA XC.authors PBE SolutionMethod diagon ElectronicTemperature 300 K optical OpticalCalculation .true. %block Optical.Mesh 12 12 12 %endblock Optical.Mesh Optical.OffsetMesh .true. Optical.PolarizationType polarized Optical.Scissor 0.45 eV %block Optical.Vector 1.0 0.0 0.0 %endblock Optical.Vector Optical.Broaden 0.2 eV Optical.EnergyMaximum 20.0 eV # before it was 5 eV Optical.EnergyMinimum 0.0 eV dont use the below setting #Optical.EnergyMaximum 3.12 eV #Optical.EnergyMinimum 1.50 eV %block PAO.Basis Co 3 0.0 n=4 0 2 E 150.0 4.5 6.5 4.5 1.0 1.0 n=4 1 1 E 100.0 4.5 6.5 1.0 n=3 2 2 E 100.0 4.5 6.5 4.5 1.0 1.0 N 3 n=2 0 2 E 40 -0.9 6.5 4.3806496 n=2 1 2 E 40 -0.9 6.71294063991 2.4269315 n=2 2 1 E 40 -0.9 Q 8.2241579 .0100000 6.71294063991 C 3 n=2 0 2 E 40 -0.9 5.94869034392 2.5090419 n=2 1 2 E 40 -0.9 7.63838693570 2.6226139 n=2 2 1 E 40 -0.9 Q 6.4005365 .0100000 7.63838693570 H 2 n=1 0 2 E 10 -0.7 10.0 5.0 n=1 1 1 E 10 -0.7 Q 2.0 1.0 10.0 %endblock PAO.Basis step 0.00625 bohr LatticeConstant 1 Ang %block LatticeVectors 14.343458 0.226118 0.414646 -4.567967 13.577006 0.405857 -4.549189 -6.430382 11.941912 %endblock LatticeVectors AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.24202465 0.76920472 0.50313464 1 0.76894173 0.24339087 0.50354967 1 0.50347176 0.24250779 0.76969774 1 0.50350372 0.76987367 0.24248714 1 0.76985359 0.50473562 0.24231154 1 0.24156771 0.50344063 0.76862835 1 0.36591256 0.90230097 0.61403896 2 0.27884029 0.73807263 0.37836213 2 0.70409660 0.08713014 0.43059503 2 0.66693367 0.25819042 0.56818661 2 0.61397867 0.36589156 0.90203288 2 0.38031718 0.28197305 0.73794270 2 0.43050814 0.70421504 0.08594667 2 0.57043369 0.66942834 0.25931384 2 0.90303357 0.61500080 0.36525068 2 0.73916914 0.38077451 0.28124399 2 0.08547264 0.42975643 0.70439298 2 0.25607635 0.56697154 0.66481255 2 0.90219219 0.36710907 0.61418066 2 0.73961502 0.28075750 0.37921019 2 0.08652751 0.70434607 0.43007596 2 0.25619205 0.66594723 0.56624626 2 0.36470863 0.61437072 0.90171113 2 0.28081409 0.38020659 0.73798204 2 0.70382489 0.43167989 0.08601353 2 0.66955253 0.57139822 0.25931121 2 0.61461063 0.90316610 0.36532278 2 0.37921989 0.73820294 0.28094943 2 0.43030084 0.08613552 0.70404739 2 0.56893792 0.25806139 0.66752707 2 0.37409596 -0.00175437 0.60386408 3 0.38286493 0.76654217 0.38441302 3 0.60430596 -0.00100557 0.37342899 3 0.64536949 0.22705329 0.64508349 3 0.60391709 0.37467697 -0.00193561 3 0.38475049 0.38562601 0.76694340 3 0.37265141 0.60419047 -0.00228568 3 0.64784094 0.64857581 0.22882745 3 -0.00143215 0.60435170 0.37352989 3 0.76830589 0.38492170 0.38491786 3 -0.00218198 0.37424027 0.60413104 3 0.22429934 0.64285591 0.64227208 3 0.32738619 0.00586516 0.49973617 3 0.48325746 0.80873099 0.48559562 3 0.50017612 0.00616544 0.32856536 3 0.69578364 0.16601605 0.69351183 3 0.49963228 0.33093951 0.00563667 3 0.48513868 0.48766593 0.81131946 3 0.32748335 0.49987206 0.00541090 3 0.69899204 0.69981448 0.16987292 3 0.00605174 0.50012495 0.32793598 3 0.81172454 0.48548513 0.48668657 3 0.00577150 0.32984001 0.49979725 3 0.16203910 0.69135648 0.69041721 3 0.42343228 0.93382443 0.72637046 3 0.20727447 0.68770120 0.26628750 3 0.78049524 0.04566319 0.46257877 3 0.59877831 0.30801288 0.53922226 3 0.72589923 0.42276985 0.93290271 3 0.26860287 0.20907734 0.68655012 3 0.46234945 0.78084294 0.04404284 3 0.53941004 0.59876854 0.30650780 3 0.93495212 0.72719177 0.42299663 3 0.68773332 0.26888800 0.20803196 3 0.04351433 0.46116772 0.78114596 3 0.30770808 0.53954944 0.59794266 3 0.93346702 0.42385612 0.72648710 3 0.68776496 0.20851370 0.26700038 3 0.04528052 0.78124132 0.46142249 3 0.30784099 0.59916495 0.53828290 3 0.42306228 0.72639781 0.93320254 3 0.20868700 0.26811057 0.68655214 3 0.78037936 0.46239729 0.04374238 3 0.59938124 0.53961175 0.30644347 3 0.72640155 0.93501603 0.42384027 3 0.26785573 0.68794514 0.20773365 3 0.46141474 0.04421502 0.78075393 3 0.53959898 0.30804622 0.59928176 3 0.77909209 0.22050084 0.76000930 4 0.48153889 0.51922808 0.74880930 4 0.24907842 0.48404662 1.01172397 4 0.02048726 0.48860786 0.25383141 4 0.74832334 0.48284962 0.51681484 4 0.99585221 0.24475163 0.47551131 4 0.21587972 0.77011327 0.76383018 4 0.47534210 0.24611314 0.99695490 4 0.77242466 0.77752538 0.22734614 4 0.48722617 0.01924276 0.25366180 4 0.49073342 0.73989873 0.50257451 4 0.24735572 1.00775135 0.48412812 4 0.31549242 0.93486133 0.43116776 4 0.48214184 0.86457031 0.55710490 4 0.49970245 0.07500632 0.38939199 4 0.55843508 0.47405394 0.83422349 4 0.64116488 0.71724175 0.11455434 4 0.92965980 0.43143683 0.30561714 4 0.83503770 0.55823947 0.47184946 4 0.07409567 0.49870641 0.38872273 4 0.31249783 0.43229108 0.93192161 4 0.72296685 0.64434756 0.12019335 4 0.43233799 0.93012084 0.30840754 4 0.55640380 0.85061245 0.47719146 4 0.64550924 0.12484949 0.72712671 4 0.38237238 0.08127123 0.50298694 4 0.50853587 0.38198204 0.08602527 4 0.49198766 0.55235684 0.88224995 4 0.88209331 0.49378685 0.55285375 4 0.94203591 0.33102013 0.43436009 4 0.10666811 0.70663563 0.63028088 4 0.08669481 0.37949397 0.50918193 4 0.11306360 0.63508910 0.71392151 4 0.38528273 0.50115138 0.07777809 4 0.43527604 0.33176031 0.94071987 4 0.70187411 0.10305387 0.63102654 4 0.42897173 0.87352672 0.75674936 4 0.11941684 0.65527384 0.23868144 4 0.86732275 0.09987164 0.51015536 4 0.59944124 0.33779144 0.47719427 4 0.75483788 0.42643360 0.87135924 4 0.24289786 0.12130706 0.65271091 4 0.50938502 0.86791200 0.09858254 4 0.47808165 0.59888504 0.33725236 4 0.87475786 0.75781713 0.42771103 4 0.65381049 0.24279549 0.12017410 4 0.09733384 0.50704456 0.86846556 4 0.33904368 0.47901968 0.60011735 4 0.87282868 0.42867931 0.75657282 4 0.65492035 0.12051658 0.23984150 4 0.09954601 0.86826622 0.50817317 4 0.33873606 0.60067087 0.47706117 4 0.42709015 0.75587879 0.87207402 4 0.12097388 0.24163163 0.65394212 4 0.86730648 0.50983446 0.09846904 4 0.60025638 0.47795147 0.33662401 4 0.75667947 0.87460940 0.42866203 4 0.24217565 0.65473456 0.11993758 4 0.50603827 0.09809385 0.86799991 4 0.47965853 0.34003918 0.60167170 4 %endblock AtomicCoordinatesAndAtomicSpecies WriteCoorStep .true. WriteForces .true. WriteKpoints .false. WriteCoorXmol .true. On Mon, Dec 11, 2023 at 5:56 PM Krishna Mohan <krishna.mo...@mbcet.ac.in> wrote: > Dear List > > I am trying to calculate the optical spectrum of a Zeolite compound and we > have its experimental spectrum and it shows a clear absorption in Visible > region (and the pure Zeolite compound is a colored one). So we expect that > the Siesta’s spectrum would reflect this too. > > <https://urldefense.com/v3/__https://forum.simuneatomistics.com/t/optical-spectrum-of-zeolite/3865*but-when-i-tried-the-calculation-pls-see-below-part-it-runs-and-completed-scf-cycle-and-it-seems-it-stuck-in-the-portion-1__;Iw!!D9dNQwwGXtA!UkHV81bXgxrcSB_1OfvbwsSZV_B4ZEnNzi6f4QD9Iw3KhuVQezhLg6l54DLYrkKHOtWaKHQvty58xyurDOAoC7mmRA$ > >But > when I tried the calculation (Pls see below part) it runs and completed SCF > cycle and it seems it stuck in the portion: > -------------------------------------------------------------------- > > <https://urldefense.com/v3/__https://forum.simuneatomistics.com/t/optical-spectrum-of-zeolite/3865*h-130-0012952-0089863-0127418-131-0020422-0101546-0046036-132-0047941-0009764-0000107-133-0043814-0020094-0131299-134-0056622-0062521-0031526-135-0042265-0027729-0004018-136-0016008-0021773-0020389-137-0063636-0039750-0033829-138-0055053-0033202-0021522-2__;Iw!!D9dNQwwGXtA!UkHV81bXgxrcSB_1OfvbwsSZV_B4ZEnNzi6f4QD9Iw3KhuVQezhLg6l54DLYrkKHOtWaKHQvty58xyurDOCMjCTjGg$ > >130 > -0.012952 -0.089863 0.127418 > 131 0.020422 0.101546 -0.046036 > 132 0.047941 -0.009764 0.000107 > 133 -0.043814 -0.020094 -0.131299 > 134 -0.056622 0.062521 0.031526 > 135 0.042265 -0.027729 -0.004018 > 136 -0.016008 0.021773 0.020389 > 137 0.063636 -0.039750 -0.033829 > 138 0.055053 0.033202 -0.021522 > <https://urldefense.com/v3/__https://forum.simuneatomistics.com/t/optical-spectrum-of-zeolite/3865*tot-0005242-0008209-0009872-3__;Iw!!D9dNQwwGXtA!UkHV81bXgxrcSB_1OfvbwsSZV_B4ZEnNzi6f4QD9Iw3KhuVQezhLg6l54DLYrkKHOtWaKHQvty58xyurDOBDGwBDGQ$ > >Tot > -0.005242 0.008209 -0.009872 > <https://urldefense.com/v3/__https://forum.simuneatomistics.com/t/optical-spectrum-of-zeolite/3865*max-0337362-res-0065680-sqrt-sum-f_i2-3n-4__;Iw!!D9dNQwwGXtA!UkHV81bXgxrcSB_1OfvbwsSZV_B4ZEnNzi6f4QD9Iw3KhuVQezhLg6l54DLYrkKHOtWaKHQvty58xyurDOBNbKzs8w$ > >Max > 0.337362 > Res 0.065680 sqrt( Sum f_i^2 / 3N ) > > Max 0.337362 constrained > > Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.89 2.86 1.82 -0.46 -0.58 > -0.51 > (Free)E + p*V (eV/cell) -19533.6875 > Target enthalpy (eV/cell) -19529.8878 > > coxmol: Writing XMOL coordinates into file zif67optical.xyz > > siesta: Program’s energy decomposition (eV): > siesta: Ebs = -5482.245303 > siesta: Eions = 23083.627097 > siesta: Ena = 3227.550941 > siesta: Ekin = 16297.878613 > siesta: Enl = -9828.161993 > siesta: Eso = 0.000000 > siesta: Edftu = 0.000000 > siesta: DEna = -413.734991 > siesta: DUscf = 64.552342 > siesta: DUext = 0.000000 > siesta: Exc = -5794.300663 > siesta: eta*DQ = 0.000000 > siesta: Emadel = 0.000000 > siesta: Emeta = 0.000000 > siesta: Emolmec = 0.000000 > siesta: Ekinion = 0.000000 > siesta: Eharris = -19529.842846 > siesta: Etot = -19529.842848 > siesta: FreeEng = -19529.887822 > > siesta: Final energy (eV): > siesta: Band Struct. = -5482.245303 > siesta: Kinetic = 16297.878613 > siesta: Hartree = 30900.513857 > siesta: Edftu = 0.000000 > siesta: Eso = 0.000000 > siesta: Ext. field = 0.000000 > siesta: Exch.-corr. = -5794.300663 > siesta: Ion-electron = -76563.859626 > siesta: Ion-ion = 15629.924971 > siesta: Ekinion = 0.000000 > siesta: Total = -19529.842848 > siesta: Fermi = -4.707019 > > <https://urldefense.com/v3/__https://forum.simuneatomistics.com/t/optical-spectrum-of-zeolite/3865*siesta-atomic-forces-evang-siesta-1-0026727-0000182-0015051-siesta-2-0044114-0043744-0001681-siesta-3-0020104-0007544-0115776-siesta-4-0054796-0053486-0025071-siesta-129-0036863-0041463-0047218-siesta-130-0012952-0089863-0127418-siesta-131-0020422-0101546-0046036-siesta-132-0047941-0009764-0000107-siesta-133-0043814-0020094-0131299-siesta-134-0056622-0062521-0031526-siesta-135-0042265-0027729-0004018-5__;Iw!!D9dNQwwGXtA!UkHV81bXgxrcSB_1OfvbwsSZV_B4ZEnNzi6f4QD9Iw3KhuVQezhLg6l54DLYrkKHOtWaKHQvty58xyurDOBN6qwmHA$ > >siesta: > Atomic forces (eV/Ang): > siesta: 1 -0.026727 0.000182 -0.015051 > siesta: 2 0.044114 -0.043744 -0.001681 > siesta: 3 0.020104 -0.007544 -0.115776 > siesta: 4 0.054796 -0.053486 -0.025071 > … > … > siesta: 129 -0.036863 -0.041463 -0.047218 > siesta: 130 -0.012952 -0.089863 0.127418 > siesta: 131 0.020422 0.101546 -0.046036 > siesta: 132 0.047941 -0.009764 0.000107 > siesta: 133 -0.043814 -0.020094 -0.131299 > siesta: 134 -0.056622 0.062521 0.031526 > siesta: 135 0.042265 -0.027729 -0.004018 > ------------------------------------------------------------------ > > I wonder why it didnt complete Atomic Forces for Atom number:136-138! > > A completed output is also attached, and pls note that I used PSP flles > from Simune and > PAO information from the forum. > > *I hope Siesta users can suggest an indication in this error log.* > nohup.zip > <https://urldefense.com/v3/__https://forum.simuneatomistics.com/uploads/short-url/r6oNFu1wJasmVEKAdetIaKbnMgI.zip__;!!D9dNQwwGXtA!UkHV81bXgxrcSB_1OfvbwsSZV_B4ZEnNzi6f4QD9Iw3KhuVQezhLg6l54DLYrkKHOtWaKHQvty58xyurDOBjTZuvsw$ > > (16.1 > KB) > > Thanks in advance > > Krishna > ------------------------------ > > INPUT > ------------------------------ > > SystemName zif67optical > SystemLabel zif67optical > > NumberOfSpecies 4 > NumberOfAtoms 138 > %block ChemicalSpeciesLabel > 1 27 Co > 2 7 N > 3 6 C > 4 1 H > %endblock ChemicalSpeciesLabel > > PAO.BasisSize DZP > PAO.BasisType split > PAO.EnergyShift 0.02 Ry > XC.Functional GGA > XC.Authors PBE > > %block kgrid_Monkhorst_Pack > 4 0 0 0.5 > 0 4 0 0.5 > 0 0 4 0.5 > %endblock kgrid_Monkhorst_Pack > > MinSCFIterations 3 > MaxSCFIterations 1000 > MeshCutoff 350 Ry > DM.MixingWeight 0.025 > SCF.Mixer.History 6 # replace DM.NumberPulay > scf > <https://urldefense.com/v3/__https://forum.simuneatomistics.com/tag/scf__;!!D9dNQwwGXtA!UkHV81bXgxrcSB_1OfvbwsSZV_B4ZEnNzi6f4QD9Iw3KhuVQezhLg6l54DLYrkKHOtWaKHQvty58xyurDOBk62vRSQ$ > >.Mixer.Variant GR > scf > <https://urldefense.com/v3/__https://forum.simuneatomistics.com/tag/scf__;!!D9dNQwwGXtA!UkHV81bXgxrcSB_1OfvbwsSZV_B4ZEnNzi6f4QD9Iw3KhuVQezhLg6l54DLYrkKHOtWaKHQvty58xyurDOBk62vRSQ$ > >.Mixer.Kick 3 > DM.Tolerance 0.001 > XC.functional GGA > XC.authors PBE > SolutionMethod diagon > ElectronicTemperature 300 K > > OpticalCalculation .true. > %block Optical.Mesh > 12 12 12 > %endblock Optical.Mesh > Optical.OffsetMesh .true. > Optical.PolarizationType polarized > > %block Optical.Vector > 1.0 0.0 0.0 > %endblock Optical.Vector > Optical.Broaden 0.2 eV > Optical.EnergyMaximum 20.0 eV # before it was 5 eV > Optical.EnergyMinimum 0.0 eV > > %block PAO.Basis > Co 3 0.0 > n=4 0 2 E 150.0 4.5 > 6.5 4.5 > 1.0 1.0 > n=4 1 1 E 100.0 4.5 > 6.5 > 1.0 > n=3 2 2 E 100.0 4.5 > 6.5 4.5 > 1.0 1.0 > N 3 > n=2 0 2 E 40 -0.9 > 6.5 4.3806496 > n=2 1 2 E 40 -0.9 > 6.71294063991 2.4269315 > n=2 2 1 E 40 -0.9 Q 8.2241579 .0100000 > 6.71294063991 > C 3 > n=2 0 2 E 40 -0.9 > 5.94869034392 2.5090419 > n=2 1 2 E 40 -0.9 > 7.63838693570 2.6226139 > n=2 2 1 E 40 -0.9 Q 6.4005365 .0100000 > 7.63838693570 > H 2 > n=1 0 2 E 10 -0.7 > 10.0 5.0 > n=1 1 1 E 10 -0.7 Q 2.0 1.0 > 10.0 > %endblock PAO.Basis > > LatticeConstant 1 Ang > %block LatticeVectors > 14.343458 0.226118 0.414646 > -4.567967 13.577006 0.405857 > -4.549189 -6.430382 11.941912 > %endblock LatticeVectors > > AtomicCoordinatesFormat Fractional > %block AtomicCoordinatesAndAtomicSpecies > 0.24202465 0.76920472 0.50313464 1 > 0.76894173 0.24339087 0.50354967 1 > 0.50347176 0.24250779 0.76969774 1 > 0.50350372 0.76987367 0.24248714 1 > 0.76985359 0.50473562 0.24231154 1 > 0.24156771 0.50344063 0.76862835 1 > 0.36591256 0.90230097 0.61403896 2 > 0.27884029 0.73807263 0.37836213 2 > 0.70409660 0.08713014 0.43059503 2 > 0.66693367 0.25819042 0.56818661 2 > 0.61397867 0.36589156 0.90203288 2 > 0.38031718 0.28197305 0.73794270 2 > 0.43050814 0.70421504 0.08594667 2 > 0.57043369 0.66942834 0.25931384 2 > 0.90303357 0.61500080 0.36525068 2 > 0.73916914 0.38077451 0.28124399 2 > 0.08547264 0.42975643 0.70439298 2 > 0.25607635 0.56697154 0.66481255 2 > 0.90219219 0.36710907 0.61418066 2 > 0.73961502 0.28075750 0.37921019 2 > 0.08652751 0.70434607 0.43007596 2 > 0.25619205 0.66594723 0.56624626 2 > 0.36470863 0.61437072 0.90171113 2 > 0.28081409 0.38020659 0.73798204 2 > 0.70382489 0.43167989 0.08601353 2 > 0.66955253 0.57139822 0.25931121 2 > 0.61461063 0.90316610 0.36532278 2 > 0.37921989 0.73820294 0.28094943 2 > 0.43030084 0.08613552 0.70404739 2 > 0.56893792 0.25806139 0.66752707 2 > 0.37409596 -0.00175437 0.60386408 3 > 0.38286493 0.76654217 0.38441302 3 > 0.60430596 -0.00100557 0.37342899 3 > 0.64536949 0.22705329 0.64508349 3 > 0.60391709 0.37467697 -0.00193561 3 > 0.38475049 0.38562601 0.76694340 3 > 0.37265141 0.60419047 -0.00228568 3 > 0.64784094 0.64857581 0.22882745 3 > -0.00143215 0.60435170 0.37352989 3 > 0.76830589 0.38492170 0.38491786 3 > -0.00218198 0.37424027 0.60413104 3 > 0.22429934 0.64285591 0.64227208 3 > 0.32738619 0.00586516 0.49973617 3 > 0.48325746 0.80873099 0.48559562 3 > 0.50017612 0.00616544 0.32856536 3 > 0.69578364 0.16601605 0.69351183 3 > 0.49963228 0.33093951 0.00563667 3 > 0.48513868 0.48766593 0.81131946 3 > 0.32748335 0.49987206 0.00541090 3 > 0.69899204 0.69981448 0.16987292 3 > 0.00605174 0.50012495 0.32793598 3 > 0.81172454 0.48548513 0.48668657 3 > 0.00577150 0.32984001 0.49979725 3 > 0.16203910 0.69135648 0.69041721 3 > 0.42343228 0.93382443 0.72637046 3 > 0.20727447 0.68770120 0.26628750 3 > 0.78049524 0.04566319 0.46257877 3 > 0.59877831 0.30801288 0.53922226 3 > 0.72589923 0.42276985 0.93290271 3 > 0.26860287 0.20907734 0.68655012 3 > 0.46234945 0.78084294 0.04404284 3 > 0.53941004 0.59876854 0.30650780 3 > 0.93495212 0.72719177 0.42299663 3 > 0.68773332 0.26888800 0.20803196 3 > 0.04351433 0.46116772 0.78114596 3 > 0.30770808 0.53954944 0.59794266 3 > 0.93346702 0.42385612 0.72648710 3 > 0.68776496 0.20851370 0.26700038 3 > 0.04528052 0.78124132 0.46142249 3 > 0.30784099 0.59916495 0.53828290 3 > 0.42306228 0.72639781 0.93320254 3 > 0.20868700 0.26811057 0.68655214 3 > 0.78037936 0.46239729 0.04374238 3 > 0.59938124 0.53961175 0.30644347 3 > 0.72640155 0.93501603 0.42384027 3 > 0.26785573 0.68794514 0.20773365 3 > 0.46141474 0.04421502 0.78075393 3 > 0.53959898 0.30804622 0.59928176 3 > 0.77909209 0.22050084 0.76000930 4 > 0.48153889 0.51922808 0.74880930 4 > 0.24907842 0.48404662 1.01172397 4 > 0.02048726 0.48860786 0.25383141 4 > 0.74832334 0.48284962 0.51681484 4 > 0.99585221 0.24475163 0.47551131 4 > 0.21587972 0.77011327 0.76383018 4 > 0.47534210 0.24611314 0.99695490 4 > 0.77242466 0.77752538 0.22734614 4 > 0.48722617 0.01924276 0.25366180 4 > 0.49073342 0.73989873 0.50257451 4 > 0.24735572 1.00775135 0.48412812 4 > 0.31549242 0.93486133 0.43116776 4 > 0.48214184 0.86457031 0.55710490 4 > 0.49970245 0.07500632 0.38939199 4 > 0.55843508 0.47405394 0.83422349 4 > 0.64116488 0.71724175 0.11455434 4 > 0.92965980 0.43143683 0.30561714 4 > 0.83503770 0.55823947 0.47184946 4 > 0.07409567 0.49870641 0.38872273 4 > 0.31249783 0.43229108 0.93192161 4 > 0.72296685 0.64434756 0.12019335 4 > 0.43233799 0.93012084 0.30840754 4 > 0.55640380 0.85061245 0.47719146 4 > 0.64550924 0.12484949 0.72712671 4 > 0.38237238 0.08127123 0.50298694 4 > 0.50853587 0.38198204 0.08602527 4 > 0.49198766 0.55235684 0.88224995 4 > 0.88209331 0.49378685 0.55285375 4 > 0.94203591 0.33102013 0.43436009 4 > 0.10666811 0.70663563 0.63028088 4 > 0.08669481 0.37949397 0.50918193 4 > 0.11306360 0.63508910 0.71392151 4 > 0.38528273 0.50115138 0.07777809 4 > 0.43527604 0.33176031 0.94071987 4 > 0.70187411 0.10305387 0.63102654 4 > 0.42897173 0.87352672 0.75674936 4 > 0.11941684 0.65527384 0.23868144 4 > 0.86732275 0.09987164 0.51015536 4 > 0.59944124 0.33779144 0.47719427 4 > 0.75483788 0.42643360 0.87135924 4 > 0.24289786 0.12130706 0.65271091 4 > 0.50938502 0.86791200 0.09858254 4 > 0.47808165 0.59888504 0.33725236 4 > 0.87475786 0.75781713 0.42771103 4 > 0.65381049 0.24279549 0.12017410 4 > 0.09733384 0.50704456 0.86846556 4 > 0.33904368 0.47901968 0.60011735 4 > 0.87282868 0.42867931 0.75657282 4 > 0.65492035 0.12051658 0.23984150 4 > 0.09954601 0.86826622 0.50817317 4 > 0.33873606 0.60067087 0.47706117 4 > 0.42709015 0.75587879 0.87207402 4 > 0.12097388 0.24163163 0.65394212 4 > 0.86730648 0.50983446 0.09846904 4 > 0.60025638 0.47795147 0.33662401 4 > 0.75667947 0.87460940 0.42866203 4 > 0.24217565 0.65473456 0.11993758 4 > 0.50603827 0.09809385 0.86799991 4 > 0.47965853 0.34003918 0.60167170 4 > %endblock AtomicCoordinatesAndAtomicSpecies > > WriteCoorStep .true. > WriteForces .true. > WriteKpoints .false. > WriteCoorXmol .true.****strong text > -- **--------------------------------------------------------------------------------------------------------------** **Go Green: DO NOT print this e-mail unless absolutely necessary. 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