<div dir="auto"><div>Dear Venkatesh, </div><div dir="auto">The best way is to view your structure with xcrysden using xcrysden - - pwi <a href="http://input.scf.in">input.scf.in</a></div><div dir="auto">Then save the file in xsf format. </div><div dir="auto"><br></div><div dir="auto">This should surely works. </div><div dir="auto"><br></div><div dir="auto">A. A. Musari</div><div dir="auto"><br></div><div dir="auto"><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Sat, Sep 18, 2021, 7:46 AM venky ch <<a href="mailto:chvenkateshphy@gmail.com">chvenkateshphy@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Dr. Lian,<div><br><div>I have added an additional empty line at the end of the <a href="http://scf.in" target="_blank" rel="noreferrer">scf.in</a>, but the same error remains. I have attached the <a href="http://scf.in" target="_blank" rel="noreferrer">scf.in</a> file here. please check it at your place. <br></div></div><div><br></div><div>thanks</div><div><br></div><div>venkatesh</div><div>IAP department</div><div>IISc Bangalore</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Sep 18, 2021 at 5:16 AM lianyl <<a href="mailto:lianyl@ihep.ac.cn" target="_blank" rel="noreferrer">lianyl@ihep.ac.cn</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="auto">probably you should add an additional empty line at the end of <a href="http://scf.in" target="_blank" rel="noreferrer">scf.in</a> …<br><br><div dir="ltr"><blockquote type="cite"><br>On 18 Sep 2021, at 5:50 AM, venky ch <<a href="mailto:chvenkateshphy@gmail.com" target="_blank" rel="noreferrer">chvenkateshphy@gmail.com</a>> wrote:<br><br></blockquote></div><blockquote type="cite"><div dir="ltr"><div dir="ltr">Dear QE users,<div><br></div><div>I would like to convert the structure at <a href="http://pwscf.in" target="_blank" rel="noreferrer">pwscf.in</a> to a cif file. In this process, while converting pwscf to xsf file, i have encountered an error message as given below,</div><div><br></div><div>> pwi2xsf.x -r <a href="http://scf.in" target="_blank" rel="noreferrer">scf.in</a><br></div><div><br></div><div>========</div><div>AAt line 111 of file pwi2xsf.f90 (unit = 5, file = 'stdin')<br></div>Fortran runtime error: End of file<br><br>Error termination. Backtrace:<br>#0 0x2aaaad2405fe in next_record_r<br> at ../../../cray-gcc-8.3.0-201903122028.16ea96cb84a9a/libgfortran/io/transfer.c:3503<br>#1 0x2aaaad242cae in finalize_transfer<br> at ../../../cray-gcc-8.3.0-201903122028.16ea96cb84a9a/libgfortran/io/transfer.c:4038<br>#2 0x402f90 in pwi2xsf<br> at /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PW/tools/pwi2xsf.f90:111<br>#3 0x401ebc in main<br> at /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PW/tools/pwi2xsf.f90:374<div><br></div><div>============</div><div><br></div><div>The input file is <a href="http://scf.in" target="_blank" rel="noreferrer">scf.in</a> which is given below</div><div><br></div><div>========= <a href="http://scf.in" target="_blank" rel="noreferrer">scf.in</a> =======</div><div><br></div><div><br> &control<br> calculation = 'scf'<br> restart_mode='from_scratch'<br> !restart_mode='restart'<br> prefix='MoS2_mono'<br> tprnfor = .true.<br> tstress = .true.<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> 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></div><div> 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> 15 15 1 0 0 0<br>===============</div><div><br></div><div>Kindly help me out to solve the above error</div><div><br></div><div>thanks</div><div><br></div><div>venkatesh</div><div>IAP department</div><div>IISc Bangalore</div></div>
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