[Pw_forum] questions about the results of projwfc.x

quot;, you should not specify starting_magnetization. http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3119932 I think also you should provide the full input file you are using. BR ?? Dr. Ariadna Blanca Romero Research Associate Imperial College Lon

[Pw_forum] projwfc.x cannot produce the correct Lowdin charges or fail completely

iadna Blanca Romero Research Associate Imperial College London -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20141004/836b8a2c/attachment.html

[Pw_forum] Question regarding celldm input

For example, if you use ibrav=3 (bcc), you must provide the conventional lattice parameter in celldm(1). In case you are running a full relaxation you will get at the end the relaxed primitive lattice vectors from which you can get the primitive lattice parameter. You can use the relation betwe

[Pw_forum] Error when running r.x for DFT+U

nal.dat: -0.10 6.60641 -0.05 6.61609 0.00 6.62575 0.05 6.63541 0.10 6.64510 Hope you can give me some advise and thanks for the time. Kind regards, Ariadna –––––– Dr. Ariadna Blanca Romero Research Associate Imperial College London _

Re: [Pw_forum] Error when running r.x for DFT+U

Thank you Matteo, It seems that the problem was the number of characters in the name of my files, they are too long—they should be less than 20 characters. However, I still have the question regarding the lattice vectors in pos.in file. My Fe_conventional.pos.in: 5.3526 0.0 0.0 0.0 5

Re: [Pw_forum] Error when running r.x for DFT+U

Dear Matteo, Thanks for your explanation about the scale of the lattice vectors, that clarifies me all. I wanted to be completely sure, because in case we aren't using the crystal atomic positions I think we must be careful to set up the lattice vectors properly in the pos.in file. Now all see

Re: [Pw_forum] Phonon of single layer MoS2

Suza W, you are right in saying that your comment is off-topic. I think this is not the place to show racist comments if one wants to show a courteous behaviour. Kind Regards –– Dr. Ariadna Blanca Romero Research Associate Imperial College London Thomas Young Centre