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<div name="messageBodySection" style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;">Dear Taehwan Moon,
<div><br /></div>
<div>I can’t find the &ION namelist in your script,</div>
<div><br /></div>
<div>I think you need to set ion_positions</div>
<div><br /></div>
<div>Sincerely,</div>
</div>
<div name="messageSignatureSection" style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;"><br />
Minho Lee<br />
------------------------<br />
Minho Lee<br />
CEO/Developer<br />
T. 02-3293-0204 | C. 010-2770-4080<br />
E. mino@virtuallab.co.kr | H. http://www.virtuallab.co.kr<br />
<br />
On-demand Materials Simulation<br />
https://www.materialssquare.com</div>
<div name="messageReplySection" style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;">On 2018년 9월 6일 PM 7:48 +0900, 문태환 <th4512@cau.ac.kr>, wrote:<br />
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<div>Hello! Quantum espresso users.</div>
<div>I am a beginner user of QE and Linux, and I am having a lot of computation difficulties.</div>
<div>I need to calculate the SCF, DOS, and Band structure using a CIF file with zero-dimensional organic-inorganic hybrid materials.</div>
<div>However, when the SCF calculation starts and after an hour or so has elapsed, the memory problem causes an error.</div>
<div>My computer has 32 core CPU and 64GB of memory. <span>In the case of the CPU, there is room for using 8 cores when executing calculations.</span></div>
<div><span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">(Processes (MPI) and Threads (openMP) use 8 and 4, respectively.)</span><br /></span></div>
<div><span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br /></span></span></div>
<div>The input file looks like this:</div>
<div><br /></div>
<div>
<div style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Can you give me advice to solve this problem?</div>
<div style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Please help me .. Thank you.</div>
<br /></div>
<div><br /></div>
<div>&CONTROL</div>
<div> calculation = "scf"</div>
<div> max_seconds = 8.64000e+04</div>
<div> pseudo_dir = "/home/user/.burai/.pseudopot"</div>
<div> restart_mode = "from_scratch"</div>
<div> tprnfor = .FALSE.</div>
<div> tstress = .FALSE.</div>
<div>/</div>
<div><br /></div>
<div>&SYSTEM</div>
<div> a = 1.19962e+01</div>
<div> b = 1.46765e+01</div>
<div> c = 1.38899e+01</div>
<div> constrained_magnetization = "none"</div>
<div> cosac = -5.92053e-02</div>
<div> degauss = 1.00000e-02</div>
<div> ecutrho = 5.06000e+02</div>
<div> ecutwfc = 5.62066e+01</div>
<div> ibrav = -12</div>
<div> lda_plus_u = .FALSE.</div>
<div> nat = 192</div>
<div> nosym = .FALSE.</div>
<div> nspin = 1</div>
<div> ntyp = 5</div>
<div> occupations = "smearing"</div>
<div> smearing = "guassian"</div>
<div> starting_magnetization(1) = 0.00000e+00</div>
<div>/</div>
<div><br /></div>
<div>&ELECTRONS</div>
<div> conv_thr = 1.00000e-06</div>
<div> diago_david_ndim = 4</div>
<div> diagonalization = "david"</div>
<div> electron_maxstep = 100</div>
<div> mixing_beta = 7.00000e-01</div>
<div> mixing_mode = "plain"</div>
<div> mixing_ndim = 8</div>
<div> startingpot = "atomic"</div>
<div> startingwfc = "atomic+random"</div>
<div>/</div>
<div><br /></div>
<div>K_POINTS {automatic}</div>
<div> 3 3 3 0 0 0</div>
<div><br /></div>
<div>ATOMIC_SPECIES</div>
<div>Bi 208.98038 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF</div>
<div>Br 79.90400 Br.pbe-dn-kjpaw_psl.1.0.0.UPF</div>
<div>N 14.00674 N.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div>H 1.00794 H.pbe-kjpaw_psl.1.0.0.UPF</div>
<div>C 12.01070 C.pbe-n-kjpaw_psl.1.0.0.UPF</div>
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<p style="margin-top:0; margin-bottom:0">-------------------------------------</p>
<p style="margin-top:0; margin-bottom:0">Moon TaeHwan</p>
<p style="margin-top:0; margin-bottom:0">Chung-Ang University</p>
<p style="margin-top:0; margin-bottom:0">th4512@cau.ac.kr</p>
<p style="margin-top:0; margin-bottom:0"><span style="font-family:Calibri,Helvetica,sans-serif; font-size:16px"><span style="font-family:Calibri,Helvetica,sans-serif; font-size:16px">-------------------------------------</span></span><br /></p>
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