<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">The error arises from the lines (contained in Modules/read_namelists.f90):<div class=""> IF( ( ibrav /= 0 ) .AND. (celldm(1) == 0.0_DP) .AND. ( a == 0.0_DP ) ) &<br class=""> CALL errore( ' iosys ', &<br class=""> & ' invalid lattice parameters ( celldm or a )', 1 )</div><div class=""><br class=""></div><div class="">You have not specified either a or celldm(1)</div><div class=""><br class=""></div><div class="">Consider that you do not need to convert a/b/c to celldm, you can directly specify, in the SYSTEM namelist</div><div class="">a = 10.3936<br class="">b = 6.1977<br class="">c = 4.9357</div><div class=""><br class=""></div><div class="">Consider that ecutwfc=20 might be low (even though you’re using US pseudo potentials) and that, because your pseudos</div><div class="">are not norm conserving, you must also specify ecutrho</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class="">On 10 Mar 2017, at 11:02, Oier Arcelus <<a href="mailto:oarcelus@hotmail.com" class="">oarcelus@hotmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div id="divtagdefaultwrapper" dir="ltr" style="font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif;" class=""><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div class=""> Dear All,<br class=""><br class="">I've been trying to make some calculations in QE for the first time. I have an P orthorombic lattice of lattice constants,<br class=""><div class="">a = 10.3936 A<br class="">b = 6.1977 A<br class="">c = 4.9357 A</div><br class="">When I run the program, I get the error in celldm values,<span class="Apple-converted-space"> </span><span class="">Error in routine iosys (1):</span><span class="Apple-converted-space"> </span>invalid lattice parameters celldm or a<br class=""><br class="">My input is the following, where is the problem? It looks that the input is correct for me, but clearly is not.<br class=""><br class="">&control<br class=""> calculation='scf'<br class=""> restart_mode='from_scratch',<br class=""> disk_io='low'<br class=""> pseudo_dir='/home/upf_files',<br class=""> outdir='./'<br class=""> prefix='pnma.scf'<br class=""> tstress = .true.<br class=""> tprnfor = .true.<br class=""> /<br class=""> &system<br class=""> ibrav = 8<br class=""> celldm(2) = 0.5963<br class=""> celldm(3) = 0.4749<br class=""> space_group = 62<br class=""> nat= 6<br class=""> ntyp= 4<br class=""> ecutwfc = 20<br class=""> nbnd = 112<br class=""> occupations='tetrahedra'<br class=""> nspin = 1<br class=""> /<br class=""> &electrons<br class=""> electron_maxstep = 100<br class=""> conv_thr = 1.0D-6<br class=""> diagonalization='david'<br class=""> mixing_beta = 0.7<br class=""> /<br class=""> ATOMIC_SPECIES<br class=""> Na 22.98 Na.pz-spn-rrkjus_psl.0.2.UPF <br class=""> P 30.97376 P.pz-n-rrkjus_psl.0.1.UPF<br class=""> Fe 55.845 Fe.pz-spn-rrkjus_psl.0.2.1.UPF<br class=""> O 15.9994 O.pz-n-rrkjus_psl.0.1.UPF<br class=""> ATOMIC_POSITIONS (crystal)<br class=""> Na 0.0000 0.0000 0.0000<br class=""> P 0.1078 0.7500 0.4420<br class=""> Fe 0.2875 0.7500 0.9854<br class=""> O 0.1114 0.7500 0.7544<br class=""> O 0.4664 0.7500 0.1624<br class=""> O 0.1753 0.9433 0.3102<br class=""> K_POINTS (automatic)<br class=""> 2 4 5 0 0 0<br class=""></div><br class=""><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p></div><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">_______________________________________________</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Pw_forum mailing list</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="mailto:Pw_forum@pwscf.org" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">Pw_forum@pwscf.org</a><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="http://pwscf.org/mailman/listinfo/pw_forum" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">http://pwscf.org/mailman/listinfo/pw_forum</a></div></blockquote></div><br class=""><div class="">
-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
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