Forum EPW http://epwforum.uk/ 

EPW5.3 http://epwforum.uk/viewtopic.php?f=3&t=668 
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Author:  inoka [ Fri Jul 13, 2018 3:06 pm ] 
Post subject:  EPW5.3 
Dear developers Could you please let me know which version of QE is the best for EPW 5.0? QE 6.3 , 6.2.2 or else? Thank you in advance Inoka 
Author:  sponce [ Wed Jul 18, 2018 9:58 am ] 
Post subject:  Re: EPW5.3 
Hello, If you download QE 6.3 https://www.quantumespresso.org/newse ... essov63 it comes with the corresponding EPW 5. This is the version you should use. Best wishes, Samuel 
Author:  inoka [ Tue Jul 31, 2018 2:33 pm ] 
Post subject:  Re: EPW5.3 
Dear Dr. Samuel Thank you. We installed QE 6.3 in our supercomputer. I tried the Exercise 1 (lead) in the 2018 workshop. However I got an error in the epw.in calculation. task # 2 from readwfc : error # 20 error opening wfc file I tried the same example with the QE 6.2.2 in my computer (downloaded from https://gitlab.com/QEF/qe as per your instructions given http://epwforum.uk/viewtopic.php?f=3&t=505). I could finish the calculation without any crash. Are there any changes I should follow up if I run this example with QE 6.3 or is this any installation error or a bug? Thank you in advance. Inoka 
Author:  sponce [ Tue Aug 07, 2018 11:30 pm ] 
Post subject:  Re: EPW5.3 
Dear Inoka, Can you go in qe6.3/testsuite/ and run the epw test (for example the epw_base). If those are working, the qe6.3 should be correctly installed. If it is working but the lead example from the school is not working, then it is a bit weird and I will give it a try. Best wishes, Samuel 
Author:  inoka [ Wed Aug 08, 2018 4:54 pm ] 
Post subject:  Re: EPW5.3 
Dear Dr. Samuel I tried qeqe6.3\testsuite\epw_metal I got the same error in epw.out Error in routine readwfc (20): error opening wfc file As same as in the previous case, this finished properly in my system with QE 6.2.2. I also tried qeqe6.3\testsuite\epw_base. But both my system and supercomputer gave the same error for epw.out which I suspect that something is wrong with epw.in. But I couldn't figure it out. I tried removing parallel_k and parallel_q, but it didn't help. error: task # 0 from epw_readin : error # 17 reading input_epw namelist epw.in  &inputepw prefix = 'diam' amass(1) = 12.01078 outdir = './' iverbosity = 0 elph = .true. epbwrite = .true. epbread = .false. etf_mem = 1 epwwrite = .true. epwread = .false. nbndsub = 4 nbndskip = 0 wannierize = .true. num_iter = 300 iprint = 2 dis_win_max = 12 dis_froz_max= 7 proj(1) = 'f=0,0,0:l=3' elecselfen = .true. phonselfen = .false. a2f = .false. parallel_k = .true. parallel_q = .false. fsthick = 15 ! eV eptemp = 300 ! K (same as PRB 76, 165108) degaussw = 1.0 ! eV dvscf_dir = './save/' filukk = './diam.ukk' nkf1 = 6 nkf2 = 6 nkf3 = 6 nqf1 = 6 nqf2 = 6 nqf3 = 6 nk1 = 3 nk2 = 3 nk3 = 3 nq1 = 3 nq2 = 3 nq3 = 3 / 4 cartesian 0.000000000000 0.000000000000 0.000000000000 0.0740741 0.333333333333 0.333333333333 0.333333333333 0.5925926 0.000000000000 0.666666666667 0.000000000000 0.4444444 0.666666666667 0.000000000000 0.666666666667 0.8888889 Thank you Inoka 
Author:  sponce [ Thu Aug 09, 2018 8:49 am ] 
Post subject:  Re: EPW5.3 
Hello, How did you download your qe6.3 ? You can get it from https://github.com/QEF/qe/releases/tag/qe6.3 Then in qe6.3/testsuite/epw_metal you should get for epw.in Code:  &inputepw prefix = 'pb' amass(1) = 207.2 outdir = './' elph = .true. kmaps = .false. epbwrite = .true. epbread = .false. epwwrite = .true. epwread = .false. nbndsub = 4 nbndskip = 5 wannierize = .true. num_iter = 300 dis_win_max = 21 dis_win_min = 3 dis_froz_min= 3 dis_froz_max= 13.5 proj(1) = 'Pb:sp3' wdata(1) = 'bands_plot = .true.' wdata(2) = 'begin kpoint_path' wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50' wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75' wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50' wdata(6) = 'L 0.50 0.50 0.50 K 0.375 0.375 0.75' wdata(7) = 'K 0.375 0.375 0.75 G 0.00 0.00 0.00' wdata(8) = 'G 0.00 0.00 0.00 L 0.50 0.50 0.50' wdata(9) = 'end kpoint_path' wdata(10) = 'bands_plot_format = gnuplot' iverbosity = 0 elecselfen = .true. phonselfen = .true. a2f = .true. fsthick = 6 ! eV eptemp = 300 ! K degaussw = 0.1 ! eV degaussq = 0.05 ! meV dvscf_dir = './save' filukk = './SiC.ukk' nkf1 = 6 nkf2 = 6 nkf3 = 6 nqf1 = 6 nqf2 = 6 nqf3 = 6 nk1 = 3 nk2 = 3 nk3 = 3 nq1 = 3 nq2 = 3 nq3 = 3 / 4 cartesian 0.000000000000 0.000000000000 0.000000000000 0.333333333333 0.333333333333 0.333333333333 0.000000000000 0.666666666667 0.000000000000 0.666666666667 0.000000000000 0.666666666667 As you can see there are no weights form qpoints lists and no parallel_k/q. Where did you get your input from ? Best wishes, Samuel 
Author:  inoka [ Thu Aug 09, 2018 11:34 am ] 
Post subject:  Re: EPW5.3 
Dear Dr. Samuel I downloaded it from https://gitlab.com/QEF/qe/tags/qe6.3. And I have tried that example removing q and k parameters since I remembered they should be not there. The previous post is for that trial. As your instructions I downloaded it from github and tried again with QE6.3 in our supercomuters. The error remains the same. BTW I wasn't sure about scf_epw.in. please tell me for what is that input? I did only scf.in, ph.in, (pp.py), nscf_epw.in and epw.in only. Thank you Inoka 
Author:  sponce [ Fri Aug 10, 2018 9:16 am ] 
Post subject:  Re: EPW5.3 
Dear Inoka, You should do scf.in, ph.in, (pp.py), scf_epw.in, nscf_epw.in and epw.in However, I dont think it will help you much. When you say the error remains, you are talking about that error : Code: error: task # 0 from epw_readin : error # 17 reading input_epw namelist or the wf reading problem ? The first one should not be. The second one could be a compilation problem. Best wishes, Samuel 
Author:  inoka [ Mon Aug 13, 2018 5:22 pm ] 
Post subject:  Re: EPW5.3 
Dear Dr. Sponce Yes, I mean the "error opening wfc file" Is this then definitely a compilation error of epw? Can you please send me the instructions to compile epw in QE6.3? I wanted to install it in my system and try before I ask Supercomputer to re do it. I downloaded it from github link you have provided. But I could not find the way to compile it. Thank you Inoka 
Author:  sponce [ Tue Aug 14, 2018 9:34 pm ] 
Post subject:  Re: EPW5.3 
Hello, Yes I was lazy and did not update the Download and install part of the EPW website. I've just done it http://epw.org.uk/Main/DownloadAndInstall Also note the tests at the end. I recommend to always perform them. Best wishes, Samuel PS: Its version 5 not 5.3 of EPW. 
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