<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div><span></span></div><div><meta http-equiv="content-type" content="text/html; charset=utf-8"><div><br><div><span style="background-color: rgba(255, 255, 255, 0);">Xcrysden cannot open input files with atomic positions in crystal_sg units. Try to start a run, stop it and then open the output with xcrysden</span></div><div><span style="background-color: rgba(255, 255, 255, 0);"><br></span></div><div><span style="background-color: rgba(255, 255, 255, 0);">Giovanni</span></div><div><span style="background-color: rgba(255, 255, 255, 0);"><br></span></div>Inviato da iPhone</div><div><br>Il giorno 21 lug 2017, alle ore 21:35, Giovanni Cantele <<a href="mailto:giovanni.cantele@fisica.unina.it">giovanni.cantele@fisica.unina.it</a>> ha scritto:<br><br></div><blockquote type="cite"><div><meta http-equiv="content-type" content="text/html; charset=utf-8"><div><span></span></div><div><meta http-equiv="content-type" content="text/html; charset=utf-8"><div><span></span></div><div><meta http-equiv="content-type" content="text/html; charset=utf-8"><div><span></span></div><div><meta http-equiv="content-type" content="text/html; charset=utf-8"><div>Xcrysden cannot open input files with atomic positions in crystal_sg units. Try to start a run, stop it and then open the output with xcrysden</div><div><br></div><div>Giovanni<br><br>Inviato da iPhone</div><div><br><div><br><br>Inviato da iPhone</div>Il giorno 21 lug 2017, alle ore 18:21, hamed asadi <<a href="mailto:hasadi@mail.kntu.ac.ir">hasadi@mail.kntu.ac.ir</a>> ha scritto:<br><br></div><blockquote type="cite"><div><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div>dear all,<br data-mce-bogus="1"></div><div>I'm trying to create MoO3 input file by using space group but I can't open it in xcrysden, I don't know where is my bug!! I'll appreciate if someone helps me.<img src="data:image/gif;base64,R0lGODlhEgASANQYAC4TAi6K8rOWC76rUNzQMsGrIbKzk/bxT6W60f7pI9rmct7i57CXIc+7H/rxOPjcFXJYCsrCnp3D86Gxe9jWtbjGsFI+Cox2Efb29sq2auLugsba8sbGxlqi8v36agAAACH5BAEAAB8ALAAAAAASABIAAAXG4CeKWGmWY0pSAyMIzEBhKpkJxOF5ByFktBSGUdgRHA7CrsAIfjCDBq9wQRIdnsaAhqEIPI4r0sHECmZQZXK9PnoI2+HhgLxYkJaqY97EfJENAAAFBYICDw8HAiUCGhsUEwgZiBUVExQbCosYBQESiKChDxIBBSUDEw6iog4TcREdEgmIEIIQiAkSHRElCwENBwkXAg0NFxcJBw0BC1wIBcAOCdMJew0FCEGkEgMFOTs9BQPbI80LBt2E4gbmNb0c8BzNTh8hADs="><br data-mce-bogus="1"></div><div>There is my input:<br data-mce-bogus="1"></div><div><br data-mce-bogus="1"></div><div>&control<br> calculation = 'scf',<br> restart_mode='from_scratch',<br> pseudo_dir = './',<br> outdir='./'<br>/<br>&SYSTEM<br> ibrav = 8,<br> a = 3.944, <br> b = 13.982, <br> c= 3.737,<br> cosab=90, cosac=90, cosbc=90,<br> nat = 4,<br> ntyp = 2,<br> space_group = 62,<br> ecutwfc = 30, <br> occupations='tetrahedra',<br> smearing='gauss', <br> degauss=0.01,<br>/<br>&Ions<br>/<br>&Cell<br>/<br>&electrons<br> mixing_beta = 0.4,<br> conv_thr = 1.0e-4,<br>/<br>ATOMIC_SPECIES<br>Mo 95.96000 Mo.pbe-dn-rrkjus_psl.0.2.UPF<br>O 15.99900 O.pbe-dn-rrkjus_psl.0.2.UPF<br>ATOMIC_POSITIONS {crystal_sg}<br>Mo 4c 0.085030000000000 0.101330000000000 0.250000000000000 <br> O 4c 0.034800000000000 0.221200000000000 0.250000000000000 <br> O 4c 0.521100000000000 0.088070000000000 0.250000000000000 <br> O 4c 0.501900000000000 0.436100000000000 0.250000000000000 <br>K_POINTS automatic<br>4 4 4 0 0 0<br data-mce-bogus="1"></div><div><br data-mce-bogus="1"></div><div>Thank you in advance.<br data-mce-bogus="1"></div><div>H. Asadi<br data-mce-bogus="1"></div><div>K. N. Toosi university of technology<br data-mce-bogus="1"></div></div><br>--
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