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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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Dear Stefano and Axel, thanks for your replies. Actually question can be
rephrased as follows. Thanks to the Hellmann-Feynman theorem
in order to compute the ionic forces I need only the partial
derivatives of the total energy with respect to the ionic coordinates
(see for instance 7.5 and 7.8 in
of_wfc="2"
number_of_proj="2"/>
6.513442611103688E-005 6.595371633350159E-005 6.678331195832729E-005
6.762334261151813E-005
...
how can i modify the file to pass reading wavefunctions?
many thanks!!
jinxi
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> ? Gabriele Sclauzero, EPFL SB ITP CSEA
>PH H2 462, Station 3, CH-1015 Lausanne
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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On Dec 7, 2011, at 10:29 , jinxi wrote:
>But how can i know what is ''error number 10?''
by searching the documentation and the archives of the mailing
list?
P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax
+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni
(skype)
La morale est une logique de l'action comme la logique est une morale de la
pens?e - Jean Piaget
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PH H2 462, Station 3, CH-1015 Lausanne
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On Dec 7, 2011, at 9:20 , jinxi wrote:
> I guess there's something wrong with my pseudopotential file.
there is nothing wrong in your pseudopotential file
P.
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Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax
Dear all,
I am using neb.x in QE-4.3.2 to do neb calculations. However, unlike
the older versions, I do not see the PW.out (containing the outputs of
the scf calculations for each image) file for each of the images in
the directories containing the wavefunction files for the images of
the path.
On Dec 7, 2011, at 9:28 , WF wrote:
>Is the ?tbiba_b? should be tpiba_b as used elsewhere?
>
yes. It is fixed in the next version. Thank you
P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
t;? Gabriele Sclauzero,?EPFL SB ITP CSEA
>>?? PH H2 462, Station 3,?CH-1015 Lausanne
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? Gabriele Sclauzero,?EPFL SB ITP CSEA
?? PH H2 462, Station 3,?CH-1015 Lausanne
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Regards,
Henry Otunga.
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