<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt">Dear Users,</span><span lang="EN-US" style="font-size:12pt"></span></p><p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"><br>
</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span><span style="font-size:12pt;text-indent:0cm">I'm interesting in calculation of static and dynamic
electronic polarization properties. If I understood User's Guide
correctly, there are two way: using ph.x (fpol) and vdw.x codes. Could you
advice some papers with theoretical background of these implementation?</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt">Which is better method for nanotubes, graphite, and
gpaphene?</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt">The other problem is connected with the example34.
No modifications of standard input files were done.</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt">The scf calculation was ok, but effective potential
calculation had problems with stability:</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> Program VdW v.4.3.2
starts on 6Dec2012 at 17:43:23 </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> This program is part of the
open-source Quantum ESPRESSO suite</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> for quantum simulation of
materials; please cite</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> "P. Giannozzi
et al., J. Phys.:Condens. Matter 21 395502 (2009);</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> URL
<a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> in publications or presentations
arising from this work. More details at</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt">
<a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a></span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> Parallel version (MPI &
OpenMP), running on 4 processor cores</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> Number of MPI processes:
1</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> Threads/MPI process:
4</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> Info: using nr1, nr2, nr3 values from
input</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> Info: using nr1s, nr2s, nr3s values from
input</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt">
file H.vbc.UPF: wavefunction(s) 1S renormalized</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> G-vector sticks info</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> --------------------</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> sticks: dense smooth
PW G-vecs: dense smooth
PW</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span><span style="font-size:12pt">Sum
1369 1369 349
38401 38401
4801</span></p>
<p class="" align="left" style="text-indent:0cm"><span style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span style="font-size:12pt">
Effective Potential Calculation</span></p>
<p class="" align="left" style="text-indent:0cm"><span style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> Charge difference
due to FFT 0.01787941</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> Charge difference
due to V_eff (initial) 0.01204687</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> iter #
1 charge diff. 0.82753376 thresh_veff
0.00960000</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> iter #
2 charge diff. 0.13281985 thresh_veff
0.00960000</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> iter #
3 charge diff. 0.84867147 thresh_veff
0.00960000</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt">
**********unstability happens**********</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> iter #
4 charge diff. 0.21607526 thresh_veff
0.00960000</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> iter #
5 charge diff. </span><span style="font-size:12pt">0.87173963
thresh_veff 0.00960000</span></p>
<p class="" align="left" style="text-indent:0cm"><span style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt">........................</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt">
**********unstability happens**********</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> WARNING: 1 eigenvalues not
converged</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> WARNING: 1 eigenvalues not
converged</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> WARNING: 1 eigenvalues not
converged</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> WARNING: 1 eigenvalues not
converged</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> WARNING: 1 eigenvalues not
converged</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> WARNING: 1 eigenvalues not
converged</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> iter #
81 charge diff. 1.99492123 thresh_veff
0.00960000</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt">
**********unstability happens**********</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt"> </span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt">T</span><span style="font-size:12pt">hanks in advance</span><span lang="EN-US" style="font-size:12pt">,</span></p>
<p class="" align="left" style="text-indent:0cm"><span lang="EN-US" style="font-size:12pt">-- <br>
Olga Sedelnikova<br>
Nikolaev Institute of Inorganic Chemistry of SB RAS</span></p>
<p class=""><span lang="EN-US" style="font-size:12pt;line-height:180%"> </span></p>