<div dir="ltr"><div>Dear QE users,</div><div><br></div><div>I forgot to send the input files which I have used for this process. Kindly let me know how I can run the plotbandx to generate the weighted orbital band structure data in order to plot them using external software like origin.</div><div><br></div><div>========= nscf =======</div><div> <br> &control<br> calculation = 'nscf'<br> restart_mode='from_scratch'<br> !restart_mode='restart'<br> prefix='MoS2_mono'<br> tprnfor = .true.<br> tstress = .true. <br> outdir = './out/'<br> verbosity='high'<br> max_seconds = 3400<br> pseudo_dir = '/home/proj/21/isuch/qesim/UPF/'<br> / <br><br> &system <br> ibrav = 0<br> celldm(1) = 6.02883<br> nat = 3<br> ntyp = 2<br> ecutwfc = 50,<br> ecutrho = 500,<br> occupations = 'tetrahedra'<br> vdw_corr = 'grimme-d2'<br> assume_isolated = '2D'<br> /<br><br> &electrons<br> mixing_beta = 0.5,<br> conv_thr = 1.0d-6,<br> /<br>&ions<br> ion_dynamics = 'bfgs'<br>/<br><br>&cell<br> cell_dynamics = 'bfgs'<br> cell_dofree = '2Dxy'<br>/<br><br> CELL_PARAMETERS {alat}<br> 0.980073848 -0.000000000 0.000000000<br> -0.490036924 0.848768850 0.000000000<br> 0.000000000 0.000000000 9.327594097<br> <br> ATOMIC_SPECIES<br> Mo 95.96000 Mo.pz-spn-rrkjus_psl.0.2.UPF<br> S 32.06750 S.pz-n-rrkjus_psl.0.1.UPF<br> <br> ATOMIC_POSITIONS (crystal)<br>Mo 0.6666666667 0.3333333333 0.3750000000<br>S 0.3333333333 0.6666666667 0.4273124395<br>S 0.3333333333 0.6666666667 0.3226875605<br><br> K_POINTS {automatic}<br> 30 30 1 0 0 0<br>======================</div><div><br></div><div>============ band ========</div><div> &control<br> calculation = 'bands'<br> restart_mode='from_scratch'<br> prefix='MoS2_mono'<br> tprnfor = .true.<br> tstress = .true.<br> verbosity='high'<br> outdir = './out/'<br> max_seconds = 3400<br> pseudo_dir = '/home/proj/21/isuch/qesim/UPF/'<br> /<br><br> &system<br> ibrav = 0<br> celldm(1) = 6.02883<br> nat = 3<br> ntyp = 2<br> ecutwfc = 50,<br> ecutrho = 500,<br> !occupations = 'tetrahedra'<br> vdw_corr = 'grimme-d2'<br> assume_isolated = '2D'<br> /<br><br> &electrons<br> mixing_beta = 0.5,<br> conv_thr = 1.0d-6,<br> /<br>&ions<br> ion_dynamics = 'bfgs'<br>/<br><br>&cell<br> cell_dynamics = 'bfgs'<br> cell_dofree = '2Dxy'<br>/<br><br> CELL_PARAMETERS {alat}<br> 0.980073848 -0.000000000 0.000000000<br> -0.490036924 0.848768850 0.000000000<br> 0.000000000 0.000000000 9.327594097<br><br> ATOMIC_SPECIES<br> Mo 95.96000 Mo.pz-spn-rrkjus_psl.0.2.UPF<br> S 32.06750 S.pz-n-rrkjus_psl.0.1.UPF<br><br> ATOMIC_POSITIONS (crystal)<br>Mo 0.6666666667 0.3333333333 0.3750000000<br>S 0.3333333333 0.6666666667 0.4273124395<br>S 0.3333333333 0.6666666667 0.3226875605<br><br> K_POINTS crystal_b<br>8<br>0.0000000000 0.0000000000 0.0000000000 50<br>0.5000000000 0.0000000000 0.0000000000 50<br>0.3333333333 0.3333333333 0.0000000000 50<br>0.0000000000 0.0000000000 0.0000000000 50<br>0.0000000000 0.0000000000 0.5000000000 50<br>0.5000000000 0.0000000000 0.5000000000 50 <br>0.3333333333 0.3333333333 0.5000000000 50<br>0.0000000000 0.0000000000 0.0000000000 50<br>===============</div><div><br></div><div>=========== bandx ========</div><div> &BANDS<br> outdir = './out/'<br> prefix='MoS2_mono'<br> filband="bandx.dat"<br> /<br></div><div>================</div><div><br></div><div>========== plotbandx=====</div><div>bandx.dat<br>-15,3<br>plotbands1.xmgr<br><a href="http://plotbands1.ps">plotbands1.ps</a><br>-5.0225<br>1.0,0<br></div><div>===========</div><div><br></div><div>Thanks</div><div><br></div><div>with regrads</div><div>venkatesh</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Sep 14, 2021 at 2:38 AM venky ch <<a href="mailto:chvenkateshphy@gmail.com">chvenkateshphy@gmail.com</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">Dear QE users,<div><br></div><div>I am using QE6.5 to generate the band structure of monolayer MoS2. I have done all the calculations in order to generate the band structure as given below.</div><div><br></div><div>1. optimization (pw.x)</div><div>2. scf calculation (pw.x)</div><div>3. nscf with high k-mesh (pw.x)</div><div>4.bands (bands.x) has run using the command, for example as given below</div><div><br></div><div>aprun -j 1 -n 96 -N 24
bands.x -npool 4 -input <a href="http://band.in" target="_blank">band.in</a> > band.out<br></div><div><br></div><div>This generates the "bandx.dat" file which contains the band energies for different k-points </div><div><br></div><div>But when I run the "plotband.x" (at the terminal) , while reading the above "bandx.dat" file, it gives an error as given below.</div><div><br></div><div><div>============</div><div><br></div><div>(base) isuch@login1:~/qesim/cv2113/cv211301/band3> plotband.x<br> Input file > bandx.dat<br>Reading 13 bands at 351 k-points<br><br>Program received signal SIGILL: Illegal instruction.<br><br>Backtrace for this error:<br>#0 0x2b237b74259f in ???<br>#1 0x403436 in plotband<br> at /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:208<br>#2 0x4021fc in main<br> at /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:23<br>Illegal instruction (core dumped)<br>(base) isuch@login1:~/qesim/cv2113/cv211301/band3><br></div><div><br></div><div>============</div></div><div><br></div><div>I have attached the bandx.dat file for your reference. Kindly let me know how I can resolve this error. </div><div><br></div><div>thanks</div><div><br></div><div>with regards,</div><div>venkatesh</div><div>IAP department</div><div>IISc, Bangalore</div><div><br></div><div><br></div></div>
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