<div dir="ltr"><div>Sorry, my title is incorrect. It ought to be postw90.x error. I've also included my inputs below in the hopes that it could help someone. First I ran a self consistent field calculation and a non self consistent field calculation to get the wavefunctions and energies, both with spin orbit coupling and nonzero, noncollinear magnetization for Co3Sn2S2. Then, I wrote CoSnS.win and CoSnS.pw2wan below and ran wannier90.x -pp CoSnS, and pw2wannier90.x < CoSnS.pw2wan > pw2wan.out. Finally I ran wannier90.x CoSnS and postw90.x CoSnS. The problem occurs in the postw90.x calculation, I can successfully plot the band structure, however, the previous error occurs when I try to obtain the anomalous Hall conductivity, as well as the berry curvature plot.<br></div><div> <br></div><div>############ <a href="http://scf.in">scf.in</a> ############</div><div>&CONTROL<br> calculation = 'scf' <br> prefix = 'CoSnS'<br> restart_mode='from_scratch'<br> outdir = './outdir/'<br> pseudo_dir = '/global/scratch/lolzen/qe-6.7/SSSP_precision_pseudos'<br>/<br>&system<br> ibrav=0, celldm(1) = 10.16896836537393,<br> nat=7, ntyp=7,<br> ecutwfc=50,<br> ecutrho=500,<br> occupations = 'smearing', degauss = 0.001, smearing = 'gaussian'<br> noncolin=.true.<br> lspinorb=.true.<br> starting_magnetization(1)=0.30<br> starting_magnetization(2)=0.30<br> starting_magnetization(3)=0.30<br> starting_magnetization(4)=0.0<br> starting_magnetization(5)=0.0<br> starting_magnetization(6)=0.0<br> starting_magnetization(7)=0.0<br>/<br>&electrons<br> conv_thr=1e-7,<br>/<br>ATOMIC_SPECIES<br> Co1 58.933195 Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF<br> Co2 58.933195 Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF<br> Co3 58.933195 Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF<br> Sn4 118.71 Sn.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br> Sn5 118.71 Sn.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br> S6 32.065 S.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br> S7 32.065 S.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br> <br>CELL_PARAMETERS alat<br> 0.496035508 -0.286386216 0.810546213<br> -0.000000082 0.572772591 0.810546320<br> -0.496035489 -0.286386110 0.810546239<br><br>ATOMIC_POSITIONS (crystal)<br>Co1 0.4999999697 0.0000000548 0.0000000330<br>Co2 0.0000000490 0.4999999194 0.0000000113<br>Co3 -0.0000000053 0.0000000108 0.4999999861<br>Sn4 0.5000000841 0.5000000489 0.5000000291<br>Sn5 -0.0000000069 0.0000000330 0.0000000111<br>S6 0.7186114782 0.7186115763 0.7186114544<br>S7 0.2813884313 0.2813883567 0.2813884748<br><br>K_POINTS automatic<br> 6 6 6 0 0 0</div><div>#############################</div><div><br></div><div>########## <a href="http://nscf.in">nscf.in</a> ###########</div><div>&CONTROL<br> calculation = 'nscf'<br> prefix = 'CoSnS'<br> restart_mode='from_scratch'<br> outdir = './outdir/'<br> pseudo_dir = '/global/scratch/lolzen/qe-6.7/SSSP_precision_pseudos'<br>/<br>&system<br> ibrav=0, celldm(1) = 10.16896836537393,<br> nat=7, ntyp=7,<br> ecutwfc=50,<br> ecutrho=500,<br> occupations = 'smearing', degauss = 0.001, smearing = 'gaussian'<br> noncolin=.true.<br> lspinorb=.true.<br> starting_magnetization(1)=0.30<br> starting_magnetization(2)=0.30<br> starting_magnetization(3)=0.30<br> starting_magnetization(4)=0.0,<br> starting_magnetization(5)=0.0,<br> starting_magnetization(6)=0.0,<br> starting_magnetization(7)=0.0,<br> nosym=.true.<br>/<br>&electrons<br> conv_thr=1e-7,<br>/<br>ATOMIC_SPECIES<br> Co1 58.933195 Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF<br> Co2 58.933195 Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF<br> Co3 58.933195 Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF<br> Sn4 118.71 Sn.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br> Sn5 118.71 Sn.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br> S6 32.065 S.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br> S7 32.065 S.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br><br>CELL_PARAMETERS alat<br> 0.496035508 -0.286386216 0.810546213<br> -0.000000082 0.572772591 0.810546320<br> -0.496035489 -0.286386110 0.810546239<br><br>ATOMIC_POSITIONS (crystal)<br>Co1 0.4999999697 0.0000000548 0.0000000330<br>Co2 0.0000000490 0.4999999194 0.0000000113<br>Co3 -0.0000000053 0.0000000108 0.4999999861<br>Sn4 0.5000000841 0.5000000489 0.5000000291<br>Sn5 -0.0000000069 0.0000000330 0.0000000111<br>S6 0.7186114782 0.7186115763 0.7186114544<br>S7 0.2813884313 0.2813883567 0.2813884748<br><br>K_POINTS crystal</div><div>1000<br> 0.0 0.0 0.0 0.001<br> 0.0 0.0 0.1 0.001<br> 0.0 0.0 0.2 0.001<br> 0.0 0.0 0.3 0.001<br> 0.0 0.0 0.4 0.001<br> 0.0 0.0 0.5 0.001<br> 0.0 0.0 0.6 0.001<br> 0.0 0.0 0.7 0.001<br> 0.0 0.0 0.8 0.001<br> 0.0 0.0 0.9 0.001<br> 0.0 0.1 0.0 0.001<br> 0.0 0.1 0.1 0.001<br> 0.0 0.1 0.2 0.001<br> 0.0 0.1 0.3 0.001<br> 0.0 0.1 0.4 0.001<br> 0.0 0.1 0.5 0.001<br> 0.0 0.1 0.6 0.001<br> 0.0 0.1 0.7 0.001</div><div>... (rest is omitted)</div><div>##########################</div><div><br></div><div>######### CoSnS.win ########</div><div>restart=plot<br>spinors = T<br>auto_projections = .true.<br>num_wann = 110<br>iprint = 2<br>dis_win_max = 14.6<br>dis_froz_max = 14.6<br>dis_froz_min = 13.8<br>num_iter = 10<br>bands_plot = .true.</div><div>fermi_energy = 14.3338<br><br>kpath = true<br>kpath_task = bands+curv<br>kpath_num_points=1000<br>begin kpoint_path<br>W 0.75 0.25 0.50 L 0.50 0.50 0.50<br>L 0.50 0.50 0.50 K 0.75 0.375 0.375<br>K 0.75 0.375 0.375 S 0.50 0.00 0.00<br>S 0.50 0.00 0.00 G 0.00 0.00 0.00<br>end kpoint_path<br>bands_plot_format = gnuplot<br><br>berry = true<br>berry_task = ahc<br>berry_kmesh = 25 25 25<br><br>begin unit_cell_cart<br>bohr<br> 5.044169388954187 -2.9122523707831456 8.242418798670638<br> -8.338554059606623e-07 5.82450635843226 8.242419886750255<br> -5.0441691957437875 -2.9122512928724986 8.242419063063817<br>end unit_cell_cart<br><br>begin atoms_frac<br>Co 2.522084375181132 -1.4561258740716703 4.121209873274468<br>Co -2.2676244762473504e-07 2.912252534152112 4.121209776053941<br>Co -2.522084554492049 -1.4561255276163503 4.121209462295599<br>Sn -4.2893221863238296e-08 1.3025397325172605e-06 12.363630210338503<br>Sn -9.079507437376834e-08 1.7997726183578355e-07 3.066180181519394e-07<br>S -3.403237092136635e-07 2.577193062069938e-06 17.76929185488282<br>S -3.996913910953026e-07 1.9708785914396287e-07 6.957964011857588<br>end atoms_frac<br><br>mp_grid = 10 10 10<br><br>begin kpoints<br> 0.0 0.0 0.0 0.001<br> 0.0 0.0 0.1 0.001</div><div>... (rest is omitted)</div><div>###########################</div><div><br></div><div>####### CoSnS.pw2wan ######<br></div><div>&inputpp <br> outdir = './outdir/'<br> prefix = 'CoSnS'<br> seedname = 'CoSnS'<br> scdm_proj = .true.<br> scdm_entanglement = 'erfc'<br> scdm_mu = 14.3338<br> scdm_sigma = 3.5<br> write_mmn = .true.<br> write_amn = .true.<br> write_spn = .false.<br> write_unk = .false.<br>/</div><div>#######################<br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Dec 27, 2020 at 9:39 AM Stephen Zhang <<a href="mailto:lolzen@berkeley.edu">lolzen@berkeley.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi everyone, <br></div><div><br></div><div>I'm currently trying to plot the k-space berry curvature for Co3Sn2S2 using Wannier90. When doing so, I've encountered the error below,</div><div><br></div><div>"Error in allocating crdist_ws in ws_translate_dist"</div><div><br></div><div>Looking at the source code, I'm not exactly sure what triggers this error, or how to fix it. If anyone could provide me with some hint or ideas on what might cause this error to appear, I would really appreciate it.</div><div><br></div><div>Thanks!</div><div>Stephen<br></div>-- <br><div dir="ltr"><div dir="ltr"><i>University of California, Berkeley</i><div><i>Department of Letter and Sciences</i></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><i>University of California, Berkeley</i><div><i>Department of Letter and Sciences</i></div></div></div>