<div dir="ltr">Dear all,<div><br></div><div>I had asked this question a while ago and am still facing this error. pw2wannier90.x crashes after the Compute M step with "<span style="font-size:13px">APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)</span>". I would really appreciate any help.</div><div><br></div><div>Thanks,</div><div>Vardha.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Apr 4, 2016 at 1:00 AM, Varadharajan Srinivasan <span dir="ltr"><<a href="mailto:varadharajan.srinivasan@gmail.com" target="_blank">varadharajan.srinivasan@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all,<div><br></div><div>This is in continuation with my request (trail mail below). My attempts to run pw2wannier90 on a double perovskite are ending up in a crash at the computation of M matrix. I did a little bit of debugging and found out that the crash is originating from the following part of the subroutine compute_mmn :</div><div><br></div><div><div>1139 DO nt = 1, ntyp </div><div>1140 IF (upf(nt)%tvanp ) THEN</div><div>1141 DO ih = 1, nh (nt)</div><div>1142 DO jh = 1, nh (nt)</div><div>1143 CALL qvan2 (nbt, ih, jh, nt, qg, qgm, ylm)</div><div>1144 qb (ih, jh, nt, 1:nbt) = omega * qgm(1:nbt)</div><div>1145 ENDDO</div><div>1146 ENDDO</div><div>1147 ENDIF</div><div>1148 ENDDO</div></div><div><br></div><div>I put some write statements at various points in the code to track the crash and it seems that after looping a few times over ih and jh the code crashes (without any clear error message). </div><div><br></div><div>I am using a mixture of kjpaw and rrkjus pseudo potentials in my system. Could this be the source of the problem? I read in an earlier post that USPP and PAW along with non-collinear spin or spinors is not implemented. My calculation uses nspin=2 and should not have this issue hopefully. </div><div><br></div><div>Would really appreciate any help to track down the error. I am using QE-5.1 for my DFT calculations. The MLWF codes along with QE-5.1 seem to working for other test cases (BaTiO3, PbTiO3 and I also tried BaFeO3 as a spin-polarised case). </div><div><br></div><div>Best,</div><div>Vardha.</div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Mar 27, 2016 at 11:38 PM, Varadharajan Srinivasan <span dir="ltr"><<a href="mailto:varadharajan.srinivasan@gmail.com" target="_blank">varadharajan.srinivasan@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all,<div><br></div><div>I am facing a very frustrating problem whose origin has been eluding me. I am trying to compute MLWF for a double perovskite system which is a ferrimagnetic insulator. I start by doing an nscf with 9x9x9 k-mesh, then a wannier90,x -pp to generate the nntp file and then a pw2wannier90,x. Here it computes the Amn matrix and then starts the computation of the M matrix but crashes without any error message. I've tried it several times on 64 to 128 processors (with upto 512 GB memory available in the nodes) and get the same problem. I even tried reducing the k-mesh to 8x8x8 but in vain. I attach the win and pw2wan input files below (for the 8x8x8 k-mesh).</div><div><br></div><div>I would be very grateful if someone can help me figure out what is going wrong here. I am using version 2.0.0 of wannier90 along with qe-5.1 (an older version but currently the more functional one on our cluster).</div><div><br></div><div>Thanks,</div><div>Vardha.</div><div>IISER Bhopal, India.</div><div><br></div><div>input file for wannier90.x </div><div>---------------------------------</div><div><div>num_bands = 114</div><div>num_wann = 114</div><div><br></div><div>#bands_plot = true</div><div>#bands_num_points = 300</div><div>#bands_plot_project : 50-59</div><div><br></div><div>#dis_win_max = 14.0d0</div><div>#dis_froz_max = 11.0d0</div><div>#dis_num_iter = 1000 </div><div><br></div><div>num_iter = 1000</div><div>mp_grid = 8 8 8</div><div><br></div><div>#dis_mix_ratio = 1.0</div><div>translate_home_cell = .true.</div><div>write_xyz = .true.</div><div><br></div><div>begin atoms_frac</div><div>Ca 0.984432491 0.048477445 0.251191257</div><div>Ca -0.484432582 0.548477537 0.248808687</div><div>Zn -1.030301130 0.088960360 -0.255530584</div><div>Zn 0.530301078 0.588959551 0.755530723</div><div>Fe1 0.493555846 0.019726928 -0.001347745</div><div>Os2 -0.001156021 0.494716020 0.001621897</div><div>Os3 0.501155940 -0.005284076 0.498378116</div><div>Fe4 0.006444193 0.519726859 0.501346598</div><div>O 0.099365991 0.461218172 0.245396389</div><div>O 0.400633937 0.961218157 0.254603761</div><div>O -0.122487446 -0.515716414 -0.245277892</div><div>O 0.622487602 -0.015716357 0.745278021</div><div>O 0.710098763 0.285077220 0.055774606</div><div>O -0.210098933 0.785077075 0.444225230</div><div>O -0.693931902 -0.334335687 -0.049331190</div><div>O 0.193932221 0.165664570 0.549331614</div><div>O 0.175100402 0.178285762 0.950125464</div><div>O 0.324899469 0.678285872 -0.450124955</div><div>O -0.196387210 -0.226409454 -0.945282994</div><div>O 0.696387291 0.273590460 0.445282996</div><div>end atoms_frac</div><div><br></div><div>begin projections</div><div>random</div><div>end projections</div><div><br></div><div>begin unit_cell_cart<br></div><div>bohr</div><div>10.19148602 0.0 0.0</div><div>0.0 10.4093715322 0.0</div><div>0.0 0.0 14.54694742342</div><div>end unit_cell_cart</div><div><br></div><div>begin kpoints</div></div><div><....512 points here generated by <a href="http://kmesh.pl" target="_blank">kmesh.pl</a> ...></div><div>end kpoints</div><div><br></div><div><br></div><div>pw2wannier90 input file</div><div>-------------------------------</div><div><br></div><div><div>&inputpp</div><div> outdir = '/scratch/vardha/czfos/'</div><div> prefix = 'CFOS'</div><div> seedname = 'czfos_up'</div><div> spin_component = 'up'</div><div> write_mmn = .true.</div><div> write_amn = .true.</div><div> write_unk = .false.</div><div>/</div></div><div><br></div><div>pw2wannier90 output (last 20 lines)</div><div>---------------------------------------</div><div><br></div><div><div> 501</div><div> 502</div><div> 503</div><div> 504</div><div> 505</div><div> 506</div><div> 507</div><div> 508</div><div> 509</div><div> 510</div><div> 511</div><div> 512</div><div> </div><div> AMN calculated</div><div> </div><div> ---------------</div><div> *** Compute M </div><div> ---------------</div><div> </div><div>APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)</div></div><div><br></div><div><br></div><div><br></div></div>
</blockquote></div><br></div>
</div></div></blockquote></div><br></div>