<html><head><base href="x-msg://215/"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On May 4, 2011, at 9:33 AM, yhho wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div bgcolor="#ffffff"><div><font size="2">Hello,</font></div><div><font size="2">Because I want to calculate my molecule by cp.x, I build the input file as espresso-4.0.3/example/example29.</font></div><div><font size="2">But I got many error massages like this:</font></div><div><font size="2"></font> </div><div><font color="#ff0000" size="2"> from system_checkin : error # 1<br> nelup out of range<br></font></div><div><font size="2">I think that's coused by my wrong setting of nelup in input file.</font></div><div><font size="2">But although I tried to change the value of nelup, there's still the same error when I run cp.x</font></div><div><font size="2"></font> </div><div><font size="2">The version I used QE is 4.0.3.</font></div><div><font size="2"></font> </div><div><font size="2">Here's my input file.</font></div><div><font size="2">Please give me some suggestions about nelup setting. Thank you very much.</font></div><div><font size="2"></font> </div><div><font color="#0000ff" size="2">&CONTROL<br> calculation = 'cp',<br> restart_mode = 'from_scratch',<br> nstep = 5,<br> iprint = 10,<br> isave = 10,<br> tstress = .TRUE.,<br> tprnfor = .TRUE.,<br> dt = 10.0d0,<br> prefix = 'Glu43',<br> pseudo_dir = '$PSEUDO_DIR/',<br> outdir='$TMP_DIR/'</font></div><div><font color="#0000ff"></font> </div><div><font color="#0000ff" size="2">/</font></div><div><font color="#0000ff"></font> </div><div><font color="#0000ff" size="2">&SYSTEM<br> ibrav =0,<br> celldm(1) = 1.0D0,<br> nat =41,<br> ntyp =6,<br> ecutwfc = 30,<br> ecutrho = 300.0,<br> occupations ='smearing',<br> smearing='fd',<br> degauss =0.02,<br> nr1b=20,nr2b=20,nr3b=20<br> nspin=2,<br> nelup=6,<br> neldw=1,<br>/<br>&ELECTRONS<br> emass = 1000.d0,<br> emass_cutoff = 4.d0,<br> orthogonalization = 'Gram-Schmidt',<br> startingwfc = 'random',<br> ampre = 0.02,<br> n_inner = 8,<br> tcg = .true.,<br> passop=0.3,<br> maxiter = 250,<br> conv_thr=1.d-6<br>/<br> ion_dynamics = 'damp',<br> ion_damping = 0.,<br> ion_positions = 'from_input',<br> greasp=1.0,<br> ion_radius(1) = 0.8d0,<br> ion_temperature = 'not_controlled',<br>/</font></div><div><font color="#0000ff"></font> </div><div><font color="#0000ff" size="2">ATOMIC_SPECIES<br>C 12.01 C.pbe-van_ak.UPF<br>N 14.01 N.pbe-van_ak.UPF<br>Fe 55.85 Fe.pbe-sp-van_ak.UPF<br>Cl 35.45 Cl.pbe-n-van.UPF<br>O 16.00 O.pbe-van_ak.UPF<br>H 1.008 H.pbe-van_ak.UPF<br>ATOMIC_POSITIONS (crystal)<br>Fe 4.1641719 -0.5471554 -0.5471554<br>Cl 4.5964120 -0.9816182 -1.5908458<br>C 0.0000000 0.0000000 0.0000000<br>C 1.2973805 0.0000000 -0.3758962<br>C 1.2525726 -0.0289989 1.8170181<br>C 2.1350316 -4.1256236 2.1865112<br>C 2.9221888 -3.0442425 2.4078019<br>C 2.8226321 -3.3447077 0.2413133<br>C 6.2923254 -0.8182676 2.5823989<br>C 5.2510634 -0.2023719 3.4131521<br>C 5.5088329 0.0750602 4.8865937<br>C 4.3333907 0.8379462 5.5071409<br>C 4.5779602 1.2229945 6.9527704<br>N 0.0000000 0.0000000 1.3847892<br>N 2.0542695 0.0002705 0.7687871<br>N 2.1102671 -4.3058679 0.8117062<br>N 3.3274628 -2.5693481 1.1859156<br>O 7.3914426 -1.1172282 3.0850061<br>O 6.0627468 -0.9981431 1.3551644<br>O 4.1575035 0.0273619 2.9063284<br>O 3.6274812 1.7187097 7.6151903<br>O 5.6844234 0.9906742 7.4543204<br>O 6.3046402 -3.3176420 -0.4637370<br>O 4.8477761 1.5314745 0.3194472<br>H -0.8142000 0.0187705 1.9653079<br>H 1.6667575 0.0001924 -1.3801718<br>H 1.5611887 -0.0697114 2.8404880<br>H 1.6328039 -5.0405899 0.3297794<br>H 3.1807154 -2.6355708 3.3623162<br>H 2.9657556 -3.2174549 -0.8109516<br>H 5.5447595 -0.8771014 5.3743575<br>H 6.3541964 0.7303920 4.9296487<br>H 3.5103975 0.1546553 5.5181216<br>H 4.2582631 1.7576717 4.9649696<br>H 5.4053363 -3.2956001 -0.7980536<br>H 6.3150255 -3.0172862 0.4481679<br>H 3.9484722 1.5535164 -0.0148694<br>H 4.8581614 1.8318303 1.2313521<br>H -0.8951512 0.0338588 -0.5859376<br>H 1.6443833 -4.7879056 2.8685623<br>H 2.8399482 1.1827425 7.4958090</font></div><div><font color="#0000ff"></font> </div><div><font color="#0000ff" size="2">CELL_PARAMETERS {cubic}<br>20.000 0.0000 0.0000<br>0.0000 20.000 0.0000<br>0.0000 0.0000 20.000<br></font></div><div><font color="#0000ff" size="2"> </font></div><font color="#0000ff" size="2"></font><div><font color="#0000ff" size="2"></font> </div><div><font color="#0000ff" size="2"><font color="#000000">Best regards,</font></font></div><div><font color="#0000ff" size="2"><font color="#000000">YHHo, IAMS in Taiwan</font></font></div><div><font color="#0000ff" size="2"><font color="#000000"></font></font> </div><div><font color="#0000ff" size="2"><font color="#000000"></font></font> </div></div></span></blockquote><br></div><div>I never used this variable, but from expresso-4.0.5/INPUT_PW.txt I read:</div><div><div> Variables: nelup, neldw</div><div><br></div><div> Type: REAL</div><div> Description: number of spin-up and spin-down electrons, respectively</div><div> Note that this fixes the final value of the magnetization.</div><div> The sum must yield nelec that must also be specified</div><div> explicitly in this case. Not valid for spin-unpolarized</div><div> or noncollinear calculations, only for LSDA. Obsolescent:</div><div> use multiplicity or tot_magnetization instead.</div><div><br></div><div>Now, according to the above statement:</div><div>i) you must specify nelec as well</div><div>ii) nelup+neldw=nelec</div><div>iii) this variables are obsolescent</div><div><br></div><div>Because nat=41, it is quite unlikely that you want to make a run in which</div><div>nelup+neldw=6+1=7 electrons!!!</div><div><br></div><div><br></div><div>Giovanni</div><div><br></div></div><br><div>
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