<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Amir,<div class=""><br class=""></div><div class="">it should be an error associated to symmetries, even though I cannot figure out where it comes from! However, if you want just to have the job running, adding nosym=.true. to the SYSTEM name list fixes the problem, because in that case symmetries are not used and so this strange symmetrisation issue is not found.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 17 Feb 2016, at 23:31, Mofrad, Amir Mehdi (MU-Student) <<a href="mailto:amzf5@mail.missouri.edu" class="">amzf5@mail.missouri.edu</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div id="divtagdefaultwrapper" style="font-style: normal; font-variant: 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; background-color: rgb(255, 255, 255); font-family: Calibri, Arial, Helvetica, sans-serif;" class=""><div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear all QE experts and developers,<span class="Apple-converted-space"> </span><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">I want to do a geometry optimization on a zeolite but I get the following error:<span class="Apple-converted-space"> </span><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="color: rgb(255, 0, 0);" class=""></span><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="color: rgb(255, 0, 0);" class="">task # 0</span><br class=""><span style="color: rgb(255, 0, 0);" class=""> from sym_rho_init_shell : error # 2</span><br class=""><span style="color: rgb(255, 0, 0);" class=""> lone vector</span><br class="">When I use xcrysden to visualize my structure it looks okay but I don't know what the reason is for the error. I put my input file in case you need to look at:<span class="Apple-converted-space"> </span><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="color: rgb(0, 111, 201);" class=""></span><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="color: rgb(0, 111, 201);" class=""></span><span style="color: rgb(0, 111, 201);" class="">&CONTROL</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> calculation = 'relax' ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> restart_mode = 'from_scratch' ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> wf_collect = .true. ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> outdir = './scratch' ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> wfcdir = './scratch' ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> pseudo_dir = '/global/espresso/pseudo' ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> prefix = 'CHA' ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> verbosity = 'high' ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> etot_conv_thr = 1e-5 ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> forc_conv_thr = 1e-4 ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> nstep = 50 ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> tstress = .true. ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> tprnfor = .true. ,</span><br class=""><br class=""><span style="color: rgb(0, 111, 201);" class=""> /</span><br class=""><br class=""><span style="color: rgb(0, 111, 201);" class="">&SYSTEM</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> ibrav = 0,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> nat = 108,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> ntyp = 2,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> nr1= 32,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> nr2=32,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> nr3=32,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> ecutwfc = 30 ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> ecutrho = 300 ,</span><br class=""><br class=""><span style="color: rgb(0, 111, 201);" class="">/</span><br class=""><br class=""><span style="color: rgb(0, 111, 201);" class="">&ELECTRONS</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> electron_maxstep = 100,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> conv_thr = 3e-8 ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> mixing_mode = 'plain' ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> mixing_beta = 0.7 ,</span><br class=""><span style="color: rgb(0, 111, 201);" class=""> diagonalization = 'david' ,</span><br class=""><br class=""><span style="color: rgb(0, 111, 201);" class="">/ &IONS<br class=""> ion_dynamics = 'bfgs' ,<br class=""> trust_radius_ini = 0.5 ,<br class=""> /<br class=""><br class="">CELL_PARAMETERS angstrom<br class=""> 13.6750 0.000000 0.000000<br class="">-6.83750 11.84290 0.000000<br class="">-0.00000 -0.00000 14.76700<br class=""><br class="">ATOMIC_SPECIES<br class=""> Si 28.08600 Si.pbe-n-rrkjus_psl.0.1.UPF<br class=""> O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF<br class=""> ATOMIC_POSITIONS angstrom<br class=""> O 11.66477 1.16060 1.81191<br class=""> O 11.23606 3.67248 2.46166<br class=""> O 0.00068 2.84822 1.94186<br class=""> O -1.76202 3.05191 0.00000<br class="">Si 12.12289 2.68123 1.55201<br class=""> O 6.83750 9.52169 1.81191<br class=""> O 2.01022 1.16060 1.81191<br class=""> O -4.82728 10.68229 12.95509<br class=""> O 4.82727 10.68229 12.95509<br class=""> O -0.00000 2.32121 12.95509<br class=""> O 4.82727 5.10824 6.73424<br class=""> O 6.83750 1.62642 6.73424<br class=""> O 8.84772 5.10824 6.73424<br class=""> O 8.84772 2.78703 3.11042<br class=""> O 4.82727 2.78703 3.11042<br class=""> O 6.83750 6.26884 3.11042<br class=""> O -2.01023 9.05587 11.65658<br class=""> O -0.00000 5.57406 11.65658<br class=""> O 2.01022 9.05587 11.65658<br class=""> O 2.01022 6.73466 8.03276<br class=""> O -2.01023 6.73466 8.03276<br class=""> O -0.00000 10.21647 8.03276<br class=""> O 4.87650 7.89448 2.46166<br class=""> O 4.39993 0.27594 2.46166<br class=""> O -2.43757 11.56696 12.30534<br class=""> O 4.39856 8.17041 12.30534<br class=""> O -1.96100 3.94842 12.30534<br class=""> O -4.39857 8.17041 12.30534<br class=""> O 1.96099 3.94842 12.30534<br class=""> O 2.43757 11.56696 12.30534<br class=""> O 9.27507 0.27594 2.46166<br class=""> O 2.43894 3.67248 2.46166<br class=""> O 8.79849 7.89448 2.46166<br class=""> O 4.39856 7.62011 7.38399<br class=""> O -1.96100 11.84211 7.38399<br class=""> O -2.43757 4.22357 7.38399<br class=""> O 2.43757 4.22357 7.38399<br class=""> O -4.39856 7.62011 7.38399<br class=""> O 1.96099 11.84211 7.38399<br class=""> O 4.37053 10.41938 1.94186<br class=""> O -4.37121 10.41820 1.94186<br class=""> O 2.46629 1.42470 12.82514<br class=""> O 6.83818 8.99468 12.82514<br class=""> O 11.20803 1.42352 12.82514<br class=""> O 6.83818 6.79585 6.86419<br class=""> O 4.37053 2.52412 6.86419<br class=""> O 9.30379 2.52293 6.86419<br class=""> O 9.30379 5.37233 2.98047<br class=""> O 6.83818 1.09942 2.98047<br class=""> O 4.37053 5.37115 2.98047<br class=""> O 0.00068 10.74348 11.78653<br class=""> O -2.46697 6.47175 11.78653<br class=""> O 2.46629 6.47056 11.78653<br class=""> O 2.46629 9.31996 7.90281<br class=""> O 0.00068 5.04705 7.90281<br class=""> O -2.46697 9.31878 7.90281<br class=""> O 5.07548 8.79098 0.00000<br class=""> O 3.52405 0.00000 0.00000<br class=""> O -5.07548 8.79098 0.00000<br class=""> O 1.76202 3.05191 0.00000<br class=""> O 10.15095 0.00000 0.00000<br class=""> O 5.07548 6.99955 4.92233<br class=""> O 5.07548 0.89572 4.92233<br class=""> O 10.36155 3.94763 4.92233<br class=""> O 8.59952 0.89572 4.92233<br class=""> O 8.59952 6.99955 4.92233<br class=""> O 3.31345 3.94763 4.92233<br class=""> O -1.76202 10.94718 9.84467<br class=""> O -1.76202 4.84335 9.84467<br class=""> O 3.52405 7.89526 9.84467<br class=""> O 1.76202 4.84335 9.84467<br class=""> O 1.76202 10.94718 9.84467<br class=""> O -3.52405 7.89526 9.84467<br class="">Si 5.29154 9.15811 1.55201<br class="">Si 3.09807 0.00355 1.55201<br class="">Si -3.73943 11.83934 13.21499<br class="">Si 5.28539 9.16166 13.21499<br class="">Si -1.54596 2.68478 13.21499<br class="">Si -5.28539 9.16166 13.21499<br class="">Si 1.54596 2.68478 13.21499<br class="">Si 3.73943 11.83934 13.21499<br class="">Si 10.57693 0.00355 1.55201<br class="">Si 1.55211 2.68123 1.55201<br class="">Si 8.38346 9.15811 1.55201<br class="">Si 5.28539 6.62886 6.47435<br class="">Si 5.29154 1.26285 6.47435<br class="">Si 9.93557 3.95118 6.47435<br class="">Si 9.93557 3.94408 3.37032<br class="">Si 5.28539 1.26640 3.37032<br class="">Si 5.29154 6.63242 3.37032<br class="">Si 8.38961 1.26640 3.37032<br class="">Si 8.38346 6.63242 3.37032<br class="">Si 3.73943 3.94408 3.37032<br class="">Si 3.73943 3.95118 6.47435<br class="">Si 8.38961 6.62886 6.47435<br class="">Si 8.38346 1.26285 6.47435<br class="">Si -1.55211 10.57650 11.39668<br class="">Si -1.54596 5.21048 11.39668<br class="">Si 3.09807 7.89882 11.39668<br class="">Si 3.09807 7.89171 8.29265<br class="">Si -1.55211 5.21403 8.29265<br class="">Si -1.54596 10.58005 8.29265<br class="">Si 1.55211 5.21403 8.29265<br class="">Si 1.54596 10.58005 8.29265<br class="">Si -3.09807 7.89171 8.29265<br class="">Si -3.09807 7.89882 11.39668<br class="">Si 1.55211 10.57650 11.39668<br class="">Si 1.54596 5.21048 11.39668<br class=""><br class="">K_POINTS automatic<br class="">4 4 4 1 1 1<br class=""></span></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""><span style="color: rgb(0, 111, 201);" class=""></span></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="color: rgb(0, 111, 201);" class=""><span style="" class="">Any help would be thoroughly appreciated.</span><br class=""></span></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="color: rgb(0, 111, 201);" class=""></span><br class=""><br class=""></div><div id="Signature" class=""><div id="divtagdefaultwrapper" style="font-size: 12pt; background-color: rgb(255, 255, 255); font-family: Calibri, Arial, Helvetica, sans-serif;" class=""><div style="margin-top: 0px; margin-bottom: 0px;" class="">Amir M. Mofrad<span class=""> <span class="Apple-converted-space"> </span><br class=""></span></div></div></div></div><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: 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: 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: 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: 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: 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="">Pw_forum@pwscf.org</a><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: 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: 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="">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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