<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Hi,<div class=""><br class=""></div><div class="">let me just notice that if the number of inequivalent atoms is just what you show, nat should be set to 1</div><div class=""><br class=""></div><div class="">see Doc/INPUT_PW.txt :</div><div class=""> +--------------------------------------------------------------------<br class=""> Variable: nat<br class=""><br class=""> Type: INTEGER<br class=""> Status: REQUIRED<br class=""> Description: number of atoms in the unit cell (ALL atoms, except if<br class=""> space_group is set, in which case, INEQUIVALENT atoms)<br class=""> +--------------------------------------------------------------------</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">With this correction and, in addition, by removing both ibrav (not compatible with space_group specification)</div><div class="">and CELL_PARAMETERS card by specifying a, b and c variable, it runs.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 29 Jun 2017, at 11:07, Magdalena Birowska <<a href="mailto:Magdalena.Birowska@fuw.edu.pl" class="">Magdalena.Birowska@fuw.edu.pl</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Dear Paolo;<br class=""><br class="">Below I provide the input file with Wyckoff position<br class=""> (this is version without "0" coordinate in ATOMIC_POSITIONS,<br class="">just to remind it also not work):<br class=""><font size="1" class=""><br class=""> &CONTROL<br class=""> calculation = 'vc-relax' ,<br class=""> restart_mode = 'from_scratch' ,<br class=""> outdir = './',<br class=""> wfcdir = './',<br class=""> pseudo_dir = './' ,<br class=""> prefix='BP'<br class=""> disk_io = 'default' ,<br class=""> tstress = .true. ,<br class=""> tprnfor = .true. ,<br class=""> nstep = 1000 ,<br class=""> etot_conv_thr = 1.0E-6 ,<br class=""> forc_conv_thr = 1.0D-5 ,<br class=""> ! iprint = 3 ,<br class=""> max_seconds = 6000000 ,<br class=""> dt = 150000 </font>,<br class=""><font size="1" class=""> /<br class=""> &SYSTEM<br class=""> ibrav = 0 ,<br class=""> A = 1,<br class=""> !B=4.137 C=10.184<br class="">space_group = 64 , <br class=""> nat = 8 , <br class=""> ntyp = 1 , <br class=""> ecutwfc = 60.0 ,<br class=""> !ecutrho = 320.0 , <br class=""> occupations = 'smearing' ,<br class=""> smearing = 'mp' , ! 'mp' always use for phonon calculations<br class=""> degauss = 0.001 ,<br class=""> ! nspin = 1 , <br class=""> /<br class=""> &ELECTRONS<br class=""> electron_maxstep = 500 , <br class=""> conv_thr = 1.0d-6 , <br class=""> diagonalization = 'cg' , <br class="">/<br class=""> &IONS<br class=""> /<br class=""> &CELL<br class=""> cell_dynamics = 'bfgs' ,<br class=""> cell_dofree = 'all' , <br class=""> press = 0.00 ,<br class=""> ! press_conv_th = 0.5D0 , !Kbar<br class=""> ! wmass = 0.00700000 ,<br class=""> /<br class="">CELL_PARAMETERS {alat} <br class=""> 3.298193909 0.0000000000 0.0000000000<br class=""> 0.0000000000 10.119663752 0.0000000000<br class=""> 0.0000000000 0.0000000000 4.120911577<br class="">ATOMIC_SPECIES<br class=""> P 30.97 P.pz-hgh.UPF<br class="">ATOMIC_POSITIONS {crystal_sg}<br class=""> P 8f 0.101300 0.078900 <br class="">K_POINTS automatic <br class=""> 15 5 12 0 0 0</font><br class=""><br class=""></div>Best regards<br class=""><div class="">Magda<br class=""></div><div class=""><br clear="all" class=""><div class=""><br class="">-- <br class=""><div class="gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div class=""><div class=""><div class=""><div class=""><i class="">Magdalena Popielska (Birowska)<br class=""></i></div><i class=""><br class=""></i></div><i class="">Faculty of Physics<br class=""></i></div><i class="">University of Warsaw<br class=""><br class=""></i></div><i class="">ul. Pasteura 5, PL-02-093 Warszawa room no. 5.02<br class=""></i></div><div class=""><i class="">Phone: 22 55 32902 (Office)<br class=""></i></div><i class="">Email: <a href="mailto:Magdalena.Birowska@fuw.edu.pl" target="_blank" class="">Magdalena.Birowska@fuw.edu.pl</a></i><br class=""></div></div></div></div></div></div></div></div>
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<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" 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.fisica.unina.it/~cantele" class="">http://people.fisica.unina.it/~cantele</a><br class=""></div>
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