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Issues running epw.x for bct structure http://epwforum.uk/viewtopic.php?f=6&t=695 
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Author:  roxmt [ Wed Aug 22, 2018 7:51 pm ] 
Post subject:  Issues running epw.x for bct structure 
Hi, I am having some problems running epw.x for body centered tetragonal NbAs. Every time the calculation gets past the gamma q point I get the following error: =================================================================== irreducible q point # 1 =================================================================== Symmetries of small group of q: 4 in addition sym. q > q+G: Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Imposing acoustic sum rule on the dynamical matrix q( 1 ) = ( 0.0000000 0.0000000 0.0000000 ) =================================================================== irreducible q point # 2 =================================================================== Symmetries of small group of q: 2 in addition sym. q > q+G: Number of q in the star = 2 List of q in the star: 1 0.500000000 0.000000000 0.147761123 2 0.500000000 0.000000000 0.147761123 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine readmat_shuffle2 (1): wrong qpoint %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... I have followed the procedure from the tutorial and I'm not sure what is going wrong as the qpoints I am trying to calculate are identical to those output by ph.x. I have tried the calculation using both ibrav=7 and ibrav=0 with specified CELL_PARAMETERS and the same error occurs in both cases. The following are my nscf_epw, and epw input files for the each part of a very basic version of the calculation (not converged). I have used a kpoint grid of 4X4X4 and a qpoint grid of 2X2X2. Any insight into this issue would be much appreciated. ################ nscf_epw.in &control calculation = 'nscf' prefix = 'NbAs' wf_collect =.true. pseudo_dir = '../' outdir = './' verbosity = 'high' / &system ! ibrav = 7 ibrav = 0 celldm(1) = 6.52276767 ! celldm(2) = 1 ! celldm(3) = 3.38383985 nat = 4 ntyp = 2 ecutwfc = 40 occupations = 'smearing' smearing = 'mv' degauss = 0.02 !nbnd = 40 lspinorb = .true. noncolin = .true. nosym = .true. / &electrons diagonalization = 'david' mixing_beta = 0.7 conv_thr = 1.0d10 / ATOMIC_SPECIES Nb 92.90638 Nb.UPF As 74.92 As.UPF CELL_PARAMETERS {alat=6.52276767} 0.500000 0.500000 1.691920 0.500000 0.500000 1.691920 0.500000 0.500000 1.691920 ATOMIC_POSITIONS {angstroms} Nb 0.00000 1.72585 2.92000 Nb 0.00000 0.00000 0.00000 As 0.00000 1.72585 7.77888 As 0.00000 0.00000 4.85888 K_POINTS crystal 8 0.00000000 0.00000000 0.00000000 0.1250000 0.00000000 0.00000000 0.50000000 0.1250000 0.00000000 0.50000000 0.00000000 0.1250000 0.00000000 0.50000000 0.50000000 0.1250000 0.50000000 0.00000000 0.00000000 0.1250000 0.50000000 0.00000000 0.50000000 0.1250000 0.50000000 0.50000000 0.00000000 0.1250000 0.50000000 0.50000000 0.50000000 0.1250000 ####################### epw.in  &inputepw prefix = 'NbAs' amass(1) = 92.90638 amass(2) = 74.92 outdir = './' iverbosity = 3 elph = .true. epbwrite = .true. epbread = .false. etf_mem = 0 epwwrite = .true. epwread = .false. nbndsub = 18 nbndskip = 6 wannierize = .true. num_iter = 300 dis_win_max = 21 dis_win_min = 3 dis_froz_min= 3 dis_froz_max= 13.5 proj(1) = 'random' elecselfen = .true. nest_fn = .false. phonselfen = .false. a2f = .false. specfun_el = .true. wmin_specfun = 4 wmax_specfun = 1 nw_specfun = 20 parallel_k = .true. parallel_q = .false. fsthick = 2 ! eV eptemp = 300 ! K degaussw = 0.30 ! eV dvscf_dir = './save/' nkf1 = 4 nkf2 = 4 nkf3 = 4 nqf1 = 4 nqf2 = 4 nqf3 = 4 nk1 = 2 nk2 = 2 nk3 = 2 nq1 = 2 nq2 = 2 nq3 = 2 / 4 cartesian 0.000000000 0.000000000 0.000000000 0.500000000 0.000000000 0.147761123 0.500000000 0.500000000 0.295522247 0.000000000 0.000000000 0.295522247 
Author:  sponce [ Mon Aug 27, 2018 3:17 pm ] 
Post subject:  Re: Issues running epw.x for bct structure 
Hello, Your qpoint list in epw.in should be exactly the same as the one used to create the dvscf from the phonon run. Therefore make sure the output of ph.x is the same as Quote: 0.000000000 0.000000000 0.000000000 0.500000000 0.000000000 0.147761123 0.500000000 0.500000000 0.295522247 0.000000000 0.000000000 0.295522247 You might possibly not have enough digits. Also, are you sure all the zdirection values are negative ? 
Author:  roxmt [ Mon Aug 27, 2018 5:55 pm ] 
Post subject:  Re: Issues running epw.x for bct structure 
Hi sponce, Thank you for your quick reply. I copied the qpoint list from the output of the phonon run. I also tried to run epw.x after extending the digits of the qpoint coordinates to match those in the dyn files exactly so that they read 4 cartesian 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.1477611234573739 0.5000000000000000 0.5000000000000000 0.2955222469147478 0.0000000000000000 0.0000000000000000 0.2955222469147478. However, is till get the same error when I run epw.x. I am reasonably confident that these are the correct qpoints. The corresponding 4X4X4 kpoints from the scf run (with the matching 2X2X2 qpoint in blue) are cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.2500000 0.0000000 0.0738806), wk = 0.1250000 k( 3) = ( 0.5000000 0.0000000 0.1477611), wk = 0.0625000 k( 4) = ( 0.2500000 0.2500000 0.1477611), wk = 0.1250000 k( 5) = ( 0.5000000 0.2500000 0.0738806), wk = 0.2500000 k( 6) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 7) = ( 0.5000000 0.5000000 0.2955222), wk = 0.0312500 k( 8) = ( 0.0000000 0.0000000 0.1477611), wk = 0.0312500 k( 9) = ( 0.7500000 0.0000000 0.0738806), wk = 0.1250000 k( 10) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000 k( 11) = ( 0.7500000 0.7500000 0.2955222), wk = 0.0625000 k( 12) = ( 0.5000000 0.5000000 0.1477611), wk = 0.0312500 k( 13) = ( 0.0000000 0.0000000 0.2955222), wk = 0.0156250. Is it possible I have the units of the qpoint coordinates incorrect? Thanks again for your help. 
Author:  sponce [ Wed Aug 29, 2018 2:19 pm ] 
Post subject:  Re: Issues running epw.x for bct structure 
Hello, From the nscf input that you posted, I see: Quote: ibrav = 0 celldm(1) = 6.52276767 CELL_PARAMETERS {alat=6.52276767} 0.500000 0.500000 1.691920 0.500000 0.500000 1.691920 0.500000 0.500000 1.691920 ATOMIC_POSITIONS {angstroms} Nb 0.00000 1.72585 2.92000 Nb 0.00000 0.00000 0.00000 As 0.00000 1.72585 7.77888 As 0.00000 0.00000 4.85888 It might be correct, but to me is look suspicious that you have negative "z" for your qpoint grid from phonon. From your input the grid should be only positive in z I guess. Best wishes, Samuel 
Author:  mirshowkat07 [ Sat Sep 08, 2018 11:23 am ] 
Post subject:  Re: Issues running epw.x for bct structure 
Dear Dr. Samuel PoncĂ© I am facing a problem in running epw.x executable. I am exactly following one of your examples "Resistivity and mobility with EPW Tutorial Wed.5 Handson session" The first three steps are running smoothly but when I run the epw.x command, I am getting the following error Program EPW v.5.0.0 starts on 8Sep2018 at 16:43:12 This program is part of the opensource Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantumespresso.org", in publications or presentations arising from this work. More details at http://www.quantumespresso.org/quote Parallel version (MPI), running on 2 processors MPI processes distributed on 1 nodes Kpoints division: npool = 2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine epw_readin (5010): reading input_epw namelist %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...  MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. 
Author:  sponce [ Wed Sep 12, 2018 12:46 pm ] 
Post subject:  Re: Issues running epw.x for bct structure 
Hello, The tutorial was done with an prior version of EPW. In the latest version 5 of EPW, the following two input variables have been removed: Quote: parallel_k = .true. parallel_q = .false. Just remove them from the input and it should work. Best, Samuel 
Author:  mirshowkat07 [ Fri Sep 14, 2018 4:48 am ] 
Post subject:  Re: Issues running epw.x for bct structure 
Thank you. By removing the two lines in the input file, the code is working now. 
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