<div dir="ltr"><div class="gmail_default"><span style="background-color:transparent;color:rgb(0,0,0);font-family:verdana,sans-serif">D</span><span class="gmail_default" style="background-color:transparent;color:rgb(0,0,0);font-family:verdana,sans-serif">ear QE users,</span><br></div><div class="gmail_default"><span class="gmail_default" style="background-color:transparent;color:rgb(0,0,0);font-family:verdana,sans-serif"><br></span></div><div class="gmail_default"><span class="gmail_default" style="background-color:transparent;color:rgb(0,0,0);font-family:verdana,sans-serif">Greetings!!!</span></div><div class="gmail_default"><span class="gmail_default" style="background-color:transparent;color:rgb(0,0,0);font-family:verdana,sans-serif"><br></span></div><div class="gmail_default"><span class="gmail_default" style="background-color:transparent;color:rgb(0,0,0);font-family:verdana,sans-serif">I am trying to find the absorption spectrum for the material 'TiO2' supercell (2*1*1) which consists of 24 atoms. I tried a lot to find the absorption spectrum by reading all the related threads from QE. I have tried with all the methods such as 

turbo_davidson.x, turbo_lanczos.x and epsilon.x. I can only succeed with the use of epsilon.x but I am unable to get the same results for the turbo_davidson.x and turbo_lanczos.x. I would like to know the reason behind this. And secondly to find an absorption spectrum of the material does epsilon.x method gives accurate results when compared with the other two? </span></div><div class="gmail_default"><span class="gmail_default" style="background-color:transparent;color:rgb(0,0,0);font-family:verdana,sans-serif"><br></span></div><div class="gmail_default"><span class="gmail_default" style="background-color:transparent;color:rgb(0,0,0);font-family:verdana,sans-serif">Thirdly I have tried it for the Zn doped TiO2 supercell. This time all the methods did not give a hand for my calculation. </span><font face="verdana, sans-serif">The input files are given below. I would be very grateful if you help me out in this regard.</font><br></div><div class="gmail_default"><font face="verdana, sans-serif"><br></font></div><div class="gmail_default"><font face="verdana, sans-serif">Please let me know if you need any further information. Looking forward to hearing from you.</font></div><div class="gmail_default"><font face="verdana, sans-serif"><br></font></div><div class="gmail_default"><font face="verdana, sans-serif">Thanks in advance. </font></div><div class="gmail_default"><br></div><div class="gmail_default"><span class="gmail-pl-c" style="box-sizing:border-box;color:rgb(106,115,125);font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre">#</span><span style="color:rgb(106,115,125);font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre"> self-consistent calculation</span> </div>&control<br>calculation = 'scf'<br>prefix = 'TiO2'<br>pseudo_dir = './'<br>outdir = './outTiO2'<br>!etot_conv_thr = 1e-5<br>forc_conv_thr = 1e-4<br>/<br>&system<br>ibrav = 0<br>celldm(1) = 14.113<br>nat = 24<br>ntyp = 2<br>ecutwfc = 80.0<br>ecutrho = 800<br>nbnd = 300<br>input_dft = 'pbe0'<br>/<br>&electrons<br>mixing_beta=0.3<br>conv_thr = 1.0d-8<br>diagonalization = 'david',<br>mixing_mode = 'plain',<br>/<br>&IONS<br>/<br>&cell<br>/<br>CELL_PARAMETERS (alat)<br>   1.000927809   0.000000000   0.000000000<br>   0.000000000   0.500440909   0.000000000<br>   0.000000000   0.000000000   1.235414320<br>ATOMIC_SPECIES<br> Ti 47.867 Ti.upf<br> O  16.00  O.upf<br>ATOMIC_POSITIONS (<span class="gmail_default" style="font-family:verdana,sans-serif">crystal</span>)<br>Ti       0.000000000   0.000000000  -0.000006420<br>Ti       0.500000000   0.000000000  -0.000006418<br>Ti       0.250000017   0.500000000   0.499993602<br>Ti       0.750000015   0.500000000   0.499993602<br>Ti       0.000000000   0.500000000   0.250006398<br>Ti       0.500000000   0.500000000   0.250006394<br>Ti       0.250000016   0.000000000   0.750006426<br>Ti       0.750000016   0.000000000   0.750006426<br>O        0.000000000   0.000000000   0.212511476<br>O        0.500000000   0.000000000   0.212511476<br>O        0.250000011   0.500000000   0.712511501<br>O        0.750000021   0.500000000   0.712511501<br>O        0.000000000   0.500000000   0.462514694<br>O        0.500000000   0.500000000   0.462514705<br>O        0.250000019   0.000000000   0.962514709<br>O        0.750000013   0.000000000   0.962514709<br>O        0.250000008   0.000000000   0.537488518<br>O        0.750000024   0.000000000   0.537488518<br>O        0.000000000   0.500000000   0.037488489<br>O        0.500000000   0.500000000   0.037488487<br>O        0.250000019   0.500000000   0.287485309<br>O        0.750000013   0.500000000   0.287485309<br>O        0.000000000   0.000000000   0.787485317<br>O        0.500000000   0.000000000   0.787485307<br>K_POINTS gamma<br><br><div class="gmail_default" style="font-family:verdana,sans-serif"><span class="gmail-pl-c" style="box-sizing:border-box;color:rgb(106,115,125);font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre">#</span><span style="color:rgb(106,115,125);font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre"> turbo_lanczos.x calculation</span><span style="font-family:Arial,Helvetica,sans-serif"> </span></div><div class="gmail_default" style="font-family:verdana,sans-serif"><span style="font-family:Arial,Helvetica,sans-serif"> </span><span style="font-family:Arial,Helvetica,sans-serif">&lr_input</span></div>prefix ='TiO2'<br>outdir ='./outTiO2'<br>!restart_step = 100,<br>!restart = .true.<br>/<br>&lr_control<br>itermax = 500<br>ipol = 1<br>!d0psi_rs = .true.<br>/<div><div class="gmail_default" style="font-family:verdana,sans-serif"><span style="font-family:Arial,Helvetica,sans-serif"></span><span style="font-family:Arial,Helvetica,sans-serif"></span><span class="gmail-pl-c" style="box-sizing:border-box;color:rgb(106,115,125);font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre">#</span><span style="color:rgb(106,115,125);font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre"> turbo_spectrum.x calculation</span><span style="font-family:Arial,Helvetica,sans-serif"> </span><span style="font-family:Arial,Helvetica,sans-serif"><br></span>&LR_INPUT<br>prefix = 'TiO2'<br>outdir = './outTiO2'<br>itermax0 = 500<br>itermax = 10000<br>extrapolation = 'osc'<br>epsil = 0.01<br>units = 1<br>start = 0.0<br>end = 4.0<br>increment = 0.01<br>ipol = 1<br>/<br></div><div class="gmail_default" style="font-family:verdana,sans-serif"><span style="font-family:Arial,Helvetica,sans-serif"></span><span class="gmail-pl-c" style="box-sizing:border-box;color:rgb(106,115,125);font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre">#</span><span style="color:rgb(106,115,125);font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre"> turbo_davidson.x calculation</span><span style="font-family:Arial,Helvetica,sans-serif"> </span></div><div class="gmail_default" style="font-family:verdana,sans-serif">&lr_input<br>prefix = 'TiO2'<br>outdir = './outTiO2'<br>/<br>&lr_dav<br>!if_dft_spectrum = .false.<br>num_eign = 5<br>num_init = 10<br>num_basis_max = 90<br>residue_conv_thr = 1.0E-4<br>start = 0.0 <br>finish = 3.50<br>step = 0.001<br>broadening = 0.004<br>reference = 0.3<br>/<br>  <span style="font-family:Arial,Helvetica,sans-serif"></span><span style="font-family:Arial,Helvetica,sans-serif"></span><span class="gmail-pl-c" style="box-sizing:border-box;color:rgb(106,115,125);font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre">#</span><span style="color:rgb(106,115,125);font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre"> turbo_spectrum.x calculation</span> </div><span class="gmail_default" style="font-family:verdana,sans-serif"></span>&lr_input<br>prefix = 'TiO2'<br>outdir = './outTiO2'<br>td = 'davidson'<br>epsil = 0.004<br>start = 0.0d0 <br>end = 3.5d0<br>increment = 0.001d0<br>eign_file = 'TiO2.eigen'<br><div class="gmail_default" style="font-family:verdana,sans-serif"><span style="font-family:Arial,Helvetica,sans-serif">/</span></div><div class="gmail_default" style="font-family:verdana,sans-serif"> <br></div><div><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)"><span class="gmail_default" style="font-family:verdana,sans-serif"></span>Kind Regards,</span><br></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek C</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><br></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">__________________________________</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">PhD researcher</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Room 2053</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">National University of Ireland Galway</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Ireland</font></span></p></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="color:rgb(0,0,0);font-size:12pt;font-family:Calibri,Arial,Helvetica,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