<div dir="ltr"><br><div class="gmail_quote"><div dir="ltr"><div>Dear All</div><div>I am a new user for qe. Since my case study will only take a look at into O elment while it contains other element which don't have a gipaw pseudo in QE. Then I tried to start the calculation for ethonal with by using C.pbe-n-kjpaw_psl.0.1.upf, H.pbe-kjpaw.upf and O.pbe-van_gipaw.upf.</div>
<div>However, my gipaw calculation stopped at :</div><span lang="EN-CA"><div></div><p> negative rho (up, down): 0.369E-01 0.000E+00. Also a error were seen in the log file. </p><p> </p><p>Here is my input for gipaw:</p>
<span lang="EN-CA"><p>
&inputgipaw</p><p>
</p><p> job = 'nmr'</p><p>
</p><p> prefix='ethanol'</p><p>
</p><p> tmp_dir = './scratch/'</p><p>
</p><p> q_gipaw = 0.01</p><p>
</p><p> spline_ps = .true.</p><p>
</p><p> use_nmr_macroscopic_shape = .true.</p><p>
</p><p>/</p><p>
</p></span><p> </p><p> </p><div>Here is the optupt:</div><div></div><span lang="EN-CA"><div><font size="1">
</font></div><p> Program GIPAW v.4.3 starts on 8May2013 at 23: 0:39 </p><div>
</div><p> This program is part of the open-source Quantum ESPRESSO suite</p><div>
</div><p> for quantum simulation of materials; please cite</p><div>
</div><p> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</p><div>
</div><p> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", </p><div>
</div><p> in publications or presentations arising from this work. More details at</p><div>
</div><p> <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO" target="_blank">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a></p><div>
</div><p> Parallel version (MPI), running on 1 processors</p><div>
</div><p> Info: using nr1, nr2, nr3 values from input</p><div>
</div><p> Info: using nr1s, nr2s, nr3s values from input</p><div>
</div><p> file C.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized</p><div>
</div><p> WARNING: atomic wfc # 2 for atom type 3 has zero norm</p><div>
</div><p> WARNING: atomic wfc # 4 for atom type 3 has zero norm</p><div>
</div><p> WARNING: atomic wfc # 5 for atom type 3 has zero norm</p><div>
</div><p> </p><div>
</div><p> Stick Mesh</p><div>
</div><p> ----------</p><div>
</div><p> nst = 641, nstw = 193, nsts = 641</p><div>
</div><p> <a href="http://n.st" target="_blank">n.st</a> n.stw n.sts n.g <a href="http://n.gw" target="_blank">n.gw</a> <a href="http://n.gs" target="_blank">n.gs</a></p><div>
</div><p> min 641 193 641 12053 2103 12053</p><div>
</div><p> max 641 193 641 12053 2103 12053</p><div>
</div><p> 641 193 641 12053 2103 12053</p><div>
</div><p> </p><div>
</div><p> Check: negative/imaginary core charge= -0.000201 0.000000</p><div>
</div><p> negative rho (up, down): 0.369E-01 0.000E+00</p><div>
</div><div> </div><div>Here is the error in the log file:</div><span lang="EN-CA"><p>forrtl: severe (43): file name specification error, unit 14, file "Unknown"</p><div>
</div><p>Image PC Routine Line Source </p><div>
</div><p>gipaw.x 00000000008E724A Unknown Unknown Unknown</p><div>
</div><p>gipaw.x 00000000008E5D46 Unknown Unknown Unknown</p><div>
</div><p>gipaw.x 0000000000899FA0 Unknown Unknown Unknown</p><div>
</div><p>gipaw.x 000000000083588E Unknown Unknown Unknown</p><div>
</div><p>gipaw.x 0000000000834DCF Unknown Unknown Unknown</p><div>
</div><p>gipaw.x 0000000000848BBD Unknown Unknown Unknown</p><div>
</div><p>gipaw.x 000000000043FDB6 paw_gipaw_mp_read 174 paw_gipaw.f90</p><div>
</div><p>gipaw.x 0000000000433CFF gipaw_module_mp_g 410 gipaw_module.f90</p><div>
</div><p>gipaw.x 000000000043FB2C MAIN__ 67 gipaw_main.f90</p><div>
</div><p>gipaw.x 000000000043203C Unknown Unknown Unknown</p><div>
</div><p>libc.so.6 000000364001D994 Unknown Unknown Unknown</p><div>
</div><p>gipaw.x 0000000000431F39 Unknown Unknown Unknown</p><div>
</div><div> </div><div>Here is my input for scf </div><div><span lang="EN-CA"><p> &CONTROL</p>
<p> calculation = 'scf'</p>
<p> restart_mode = 'from_scratch'</p>
<p> prefix = 'ethanol'</p>
<p> tstress = .true.</p>
<p> tprnfor = .true.</p>
<p> pseudo_dir = './'</p>
<p> outdir = './scratch/' </p>
<p> /</p>
<p> &SYSTEM</p>
<p> ibrav = 1,</p>
<p> celldm(1) = 10.D0</p>
<p> nat = 9,</p>
<p> ntyp = 3,</p>
<p> ecutwfc = 20.0D0 </p>
<p> nosym = .true. </p>
<p> occupations = 'smearing' </p>
<p> degauss = 0.005D0 </p>
<p> /</p>
<p> &ELECTRONS</p>
<p> conv_thr = 1.D-8 </p>
<p> mixing_beta = 0.5D0</p>
<p> /</p>
<p>ATOMIC_SPECIES</p>
<p> H 1.00000 H.pbe-kjpaw.UPF</p>
<p> C 12.00000 C.pbe-n-kjpaw_psl.0.1.UPF</p>
<p> O 16.00000 O.pbe-van_gipaw.UPF</p>
<p>ATOMIC_POSITIONS angstrom </p>
<p>H 3.980599 4.178342 3.295079</p>
<p>H 5.033394 3.43043 4.504759</p>
<p>H 5.71907 4.552257 3.315353</p>
<p>H 3.720235 5.329505 5.509909</p>
<p>H 4.412171 6.433572 4.317001</p>
<p>H 5.911611 5.032284 6.242202</p>
<p>C 4.84694 4.350631 3.941136</p>
<p>C 4.603025 5.518738 4.882532</p>
<p>O 5.746254 5.812705 5.6871</p>
<p>K_POINTS automatic</p>
<p>1 1 1 1 1 1 </p>
<p> </p>Thanks</span></div></span><span class="HOEnZb"><font color="#888888"><div></div></font></span></span><span class="HOEnZb"><font color="#888888"><div></div></font></span></span><span class="HOEnZb"><font color="#888888"><p>
</p><p><br clear="all"><br>-- <br></p><div>Ms. Xue Yong(雍雪)<br>Department of Physics and Engineering Physics<br>University of Saskatchewan<br>116 Science Place<br>
Saskatoon, SK S7N 5E2<br>Canada</div><div>Tel: <a href="tel:%2B1%20306%20261%202369" target="_blank" value="+13062612369">+1 306 261 2369</a></div>
</font></span></div>
</div><br><br clear="all"><br>-- <br><div>Ms. Xue Yong(雍雪)<br>Department of Physics and Engineering Physics<br>University of Saskatchewan<br>116 Science Place<br>Saskatoon, SK S7N 5E2<br>Canada</div><div>Tel: +1 306 261 2369</div>
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