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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">>>celldm(1) = 0 ??!! In any choice of ibra, Celldm cannot be zero!<br>
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this is a strange choice for celldm, however the units of CELL_PARAMETERS are set to angstroms (as opposed to alat) so it should be OK (i.e. not zero cell size)<br>
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<div style="direction: ltr;" id="divRpF692237"><font color="#000000" face="Tahoma" size="2"><b>From:</b> pw_forum-bounces@pwscf.org [pw_forum-bounces@pwscf.org] on behalf of Hadi Arefi [hadi.arefi@tyndall.ie]<br>
<b>Sent:</b> Friday, January 24, 2014 1:58 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] Question on SCF<br>
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<p class="MsoNormal" style="">celldm(1) = 0 ??!! In any choice of ibra, Celldm cannot be zero!</p>
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<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D"> </span></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt; font-family:"Tahoma","sans-serif"" lang="EN-US">From:</span></b><span style="font-size:10.0pt; font-family:"Tahoma","sans-serif"" lang="EN-US"> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org]
<b>On Behalf Of </b>Heng Luo<br>
<b>Sent:</b> 23 January 2014 21:05<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> [Pw_forum] Question on SCF</span></p>
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<p class="MsoNormal">To whom it concerns,<br clear="all">
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<p class="MsoNormal">I am trying to use QuantumEspresso to do some geometry optimization calculations. But my self-consistency does not converge. I have tried your ideas in the official site, but it is still not working. Can you give me some suggestion?</p>
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<p class="MsoNormal">Here is my input data:</p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal" style="">&control</p>
<p class="MsoNormal" style=""> calculation = 'vc-relax'</p>
<p class="MsoNormal" style=""> pseudo_dir = '/home/frankhen/espresso/pseudo/'</p>
<p class="MsoNormal" style=""> restart_mode = 'from_scratch'</p>
<p class="MsoNormal" style=""> prefix = 'sto',</p>
<p class="MsoNormal" style=""> verbosity = 'high',</p>
<p class="MsoNormal" style="">/</p>
<p class="MsoNormal" style="">&system</p>
<p class="MsoNormal" style=""> ibrav = 0</p>
<p class="MsoNormal" style=""> celldm(1) = 0</p>
<p class="MsoNormal" style=""> nat = 39,</p>
<p class="MsoNormal" style=""> ntyp = 5,</p>
<p class="MsoNormal" style=""> ecutwfc = 25.0,</p>
<p class="MsoNormal" style=""> ecutrho = 250.0,</p>
<p class="MsoNormal" style=""> occupations = 'smearing',</p>
<p class="MsoNormal" style=""> degauss = 0.05,</p>
<p class="MsoNormal" style="">/</p>
<p class="MsoNormal" style="">&electrons</p>
<p class="MsoNormal" style=""> conv_thr = 1.D-4,</p>
<p class="MsoNormal" style=""> electron_maxstep = 10000,</p>
<p class="MsoNormal" style=""> mixing_beta = 0.3,</p>
<p class="MsoNormal" style=""> diagonalization = 'cg',</p>
<p class="MsoNormal" style="">/</p>
<p class="MsoNormal" style="">&ions</p>
<p class="MsoNormal" style="">/</p>
<p class="MsoNormal" style="">&CELL</p>
<p class="MsoNormal" style=""> cell_dynamics = 'damp-w' ,</p>
<p class="MsoNormal" style=""> press = 0.00 ,</p>
<p class="MsoNormal" style=""> wmass = 0.00700000</p>
<p class="MsoNormal" style=""> /</p>
<p class="MsoNormal" style="">ATOMIC_SPECIES</p>
<p class="MsoNormal" style=""> Fe 55.85 Fe.pbe-sp-van_ak.UPF</p>
<p class="MsoNormal" style=""> Co 58.93 Co.pbe-sp-van.UPF</p>
<p class="MsoNormal" style=""> La 138.91 La.pbe-nsp-van.UPF</p>
<p class="MsoNormal" style=""> Sr 87.62 Sr.pbe-nsp-van.UPF</p>
<p class="MsoNormal" style=""> O 15.9994 O.pbe-van_ak.UPF</p>
<p class="MsoNormal" style="">ATOMIC_POSITIONS</p>
<p class="MsoNormal" style="">Fe 0.5 0 0 1 1 1</p>
<p class="MsoNormal" style="">Fe 0 0.5 0 1 1 1</p>
<p class="MsoNormal" style="">Fe 0 0 0.5 1 1 1</p>
<p class="MsoNormal" style="">Fe 0 0.5 0.5 1 1 1</p>
<p class="MsoNormal" style="">Fe 0.5 0 0.5 1 1 1</p>
<p class="MsoNormal" style="">Fe 0.5 0.5 0 1 1 1</p>
<p class="MsoNormal" style="">Co 0 0 0 1 1 1</p>
<p class="MsoNormal" style="">Co 0.5 0.5 0.5 1 1 1</p>
<p class="MsoNormal" style="">La 0.25 0.25 0.25 1 1 1</p>
<p class="MsoNormal" style="">La 0.25 0.75 0.25 1 1 1</p>
<p class="MsoNormal" style="">La 0.25 0.25 0.75 1 1 1</p>
<p class="MsoNormal" style="">La 0.75 0.25 0.75 1 1 1</p>
<p class="MsoNormal" style="">La 0.75 0.75 0.25 1 1 1</p>
<p class="MsoNormal" style="">La 0.75 0.75 0.75 1 1 1</p>
<p class="MsoNormal" style="">Sr 0.75 0.25 0.25 1 1 1</p>
<p class="MsoNormal" style="">Sr 0.25 0.75 0.75 1 1 1</p>
<p class="MsoNormal" style="">O 0 0.25 0 1 1 1</p>
<p class="MsoNormal" style="">O 0 0 0.25 1 1 1</p>
<p class="MsoNormal" style="">O 0.75 0 0 1 1 1</p>
<p class="MsoNormal" style="">O 0.5 0.25 0 1 1 1</p>
<p class="MsoNormal" style="">O 0.5 0 0.25 1 1 1</p>
<p class="MsoNormal" style="">O 0.25 0.5 0 1 1 1</p>
<p class="MsoNormal" style="">O 0 0.75 0 1 1 1</p>
<p class="MsoNormal" style="">O 0 0.5 0.25 1 1 1</p>
<p class="MsoNormal" style="">O 0.25 0 0.5 1 1 1</p>
<p class="MsoNormal" style="">O 0 0.25 0.5 1 1 1</p>
<p class="MsoNormal" style="">O 0 0 0.75 1 1 1</p>
<p class="MsoNormal" style="">O 0.25 0.5 0.5 1 1 1</p>
<p class="MsoNormal" style="">O 0 0.75 0.5 1 1 1</p>
<p class="MsoNormal" style="">O 0 0.5 0.75 1 1 1</p>
<p class="MsoNormal" style="">O 0.75 0 0.5 1 1 1</p>
<p class="MsoNormal" style="">O 0.5 0.25 0.5 1 1 1</p>
<p class="MsoNormal" style="">O 0.5 0 0.75 1 1 1</p>
<p class="MsoNormal" style="">O 0.75 0.5 0 1 1 1</p>
<p class="MsoNormal" style="">O 0.5 0.75 0 1 1 1</p>
<p class="MsoNormal" style="">O 0.5 0.5 0.25 1 1 1</p>
<p class="MsoNormal" style="">O 0.75 0.5 0.5 1 1 1</p>
<p class="MsoNormal" style="">O 0.5 0.75 0.5 1 1 1</p>
<p class="MsoNormal" style="">O 0.5 0.5 0.75 1 1 1</p>
<p class="MsoNormal" style="">K_POINTS {automatic}</p>
<p class="MsoNormal" style=""> 2 2 2 0 0 0</p>
<p class="MsoNormal" style="">CELL_PARAMETERS {angstrom}</p>
<p class="MsoNormal" style="">14.74 0.0 0.0</p>
<p class="MsoNormal" style="">0.0 14.74 0.0</p>
<p class="MsoNormal" style="">0.0 0.0 14.74</p>
<p class="MsoNormal" style=""> </p>
<p class="MsoNormal" style="">Sincerely,</p>
<p class="MsoNormal" style="">Heng</p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">-- </p>
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<p class="MsoNormal">Heng Luo</p>
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<p class="MsoNormal">Ph.D candidate</p>
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<p class="MsoNormal">Department of Mechanical Engineering</p>
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<p class="MsoNormal">15 Saint Mary's Street, Room 122</p>
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<p class="MsoNormal">Brookline, Ma 02446</p>
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<p class="MsoNormal">Boston University</p>
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<p class="MsoNormal">Office: 617-353-8469</p>
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