<font face="arial,helvetica,sans-serif">Dear Prof. Giannozzi:<br> Thank you very much. <br>
I checked the diff of the outputs. The first part (before calculating)
of the output is essentially the same except some trivial information.
The main difference starts from the first iteration. In output1, it is:<br>
Computed dipole along edir(3) :<br> Elec. dipole -0.7303 Ry au, -1.8561 Debye<br> Ion. dipole -0.6420 Ry au, -1.6317 Debye<br> Dipole 42.0156 Ry au, 106.7936 Debye<br>
Dipole field 0.0883 Ry au<br><br> Potential amp. -19.3274 Ry<br> Total length 109.4531 bohr<br><br> Starting wfc are random<br><br> total cpu time spent up to now is 9.8 secs<br>
<br> per-process dynamical memory: 163.1 Mb<br><br> Self-consistent Calculation<br><br> iteration # 1 ecut= 50.00 Ry beta=0.10<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 17.1<br>
<br> negative rho (up, down): 0.195E-03 0.000E+00<br><br> Adding external electric field<br><br> Computed dipole along edir(3) :<br> Elec. dipole 3.4941 Ry au, 8.8811 Debye<br> Ion. dipole -0.6420 Ry au, -1.6317 Debye<br>
Dipole -1968.2460 Ry au, -5002.8089 Debye<br> Dipole field -4.1360 Ry au<br><br> Potential amp. 905.4020 Ry<br> Total length 109.4531 bohr<br><br><br> total cpu time spent up to now is 178.7 secs<br>
<br>while in output2 it is:<br><br> Computed dipole along edir(3) :<br> Elec. dipole -0.7303 Ry au, -1.8561 Debye<br> Ion. dipole -0.6420 Ry au, -1.6317 Debye<br> Dipole 42.0156 Ry au, 106.7936 Debye<br>
Dipole field 0.0883 Ry au<br><br> Potential amp. -19.3274 Ry<br> Total length 109.4531 bohr<br><br> Starting wfc are random<br><br> total cpu time spent up to now is 4.5 secs<br>
<br> per-process dynamical memory: 24.2 Mb<br><br> Self-consistent Calculation<br><br> iteration # 1 ecut= 50.00 Ry beta=0.10<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 18.5<br>
<br> negative rho (up, down): 0.196E-03 0.000E+00<br><br> Adding external electric field<br><br> Computed dipole along edir(3) :<br> Elec. dipole 3.4862 Ry au, 8.8612 Debye<br> Ion. dipole -0.6420 Ry au, -1.6317 Debye<br>
Dipole -1964.5250 Ry au, -4993.3512 Debye<br> Dipole field -4.1282 Ry au<br><br> Potential amp. 903.6903 Ry<br> Total length 109.4531 bohr<br><br><br> total cpu time spent up to now is 58.6 secs<br>
<br> <br> Thank you.<span class="HOEnZb"><font color="#888888"><br></font></span></font><br>Fenggong<br><div class="gmail_quote">On Mon, Sep 17, 2012 at 4:27 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="im"><br>
On Sep 17, 2012, at 22:13 , Fenggong Wang wrote:<br>
<br>
> Recently we got quite different total energy using exactly<br>
</div>> the same input files for pwscf calcuation when running<br>
> on different machines.<br>
<br>
make a diff of the outputs, just to be sure that everything<br>
else is the same.<br>
<br>
Small differences between different machines/number of<br>
processors/compilers/libraries/phases of the moon are<br>
unavoidable. 4Ry is definitely too much.<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
<br>
<br>
<br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br><span>Dr. Fenggong Wang</span><br><span>Postdoctoral Researcher</span><br><br><span>Department of Chemistry</span><br><span>University of Pennsylvania</span><br><span>231 South 34th Street, BOX 314</span><br>
<span>Philadelphia, PA 19104-6323</span><br><font color="#222222" face="arial, sans-serif">e-mail: <a href="mailto:wangfenggong@gmail.com" target="_blank">wangfenggong@gmail.com</a>; <a href="mailto:fenggong@sas.upenn.edu" target="_blank">fenggong@sas.upenn.edu</a></font><br>