[Pw_forum] plane averaged local potential

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[Pw_forum] (no subject)

kajal jindal wrote: > Hii, > > I am working on ZnO doped with Nitrogen .I have used 2*2*2 ZnO > supercell ..If i replace 1 Zn atom by 1 N atom in that supercell,doped > N atom does not make any bonds with the surrounding atoms even after > optimizing the lattice constants and atomic

[Pw_forum] About gaussian cubic format

with regards to the Tone comments, infact i am using guassian cubic so that i can do bader population analysis. I am thankful to all for your timely help. with best regards saqib University of strasbourg, France.

[Pw_forum] About gaussian cubic format

On Wed, 2009-10-28 at 16:55 +0100, Lorenzo Paulatto wrote: > In data 28 ottobre 2009 alle ore 16:49:42, saqib javaid > ha scritto: > > i found that > > inter atomic distances are the same as in SCF input file, but origin for > > plotting has changed. I hope i am clear enough this time... > >

[Pw_forum] About gaussian cubic format

In data 28 ottobre 2009 alle ore 16:49:42, saqib javaid ha scritto: > i found that > inter atomic distances are the same as in SCF input file, but origin for > plotting has changed. I hope i am clear enough this time... Dear Saqib, it does not come from the Gaussian file, but from XCrysDen

[Pw_forum] About gaussian cubic format

Thanks a lot for your reply. What i mean by "do not match" is the fact that atomic coordinates are different from what i gave in SCF input file. When i load the guassina cubic file in the Xcrysden, i found that inter atomic distances are the same as in SCF input file, but origin for plotting

[Pw_forum] About gaussian cubic format

saqib javaid wrote: > the xyz coordinates of the atoms given in the output file (...) > do not match the coordinates used in SCF input file. what do you mean by "do not match"? if you visualize the charge and the atoms, do they look misplaced? > Secondly, is there any way to increase the no.

[Pw_forum] About gaussian cubic format

Dear PWSCF users, I have a question regarding gaussian cubic format (output_format=6 in pp input file). I have used this format to get charge density. However, the xyz coordinates of the atoms given in the output file (which should be in bohr as per a previous post) do not match the

[Pw_forum] about the nelec in the outputfile

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[Pw_forum] plane averaged local potential

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[Pw_forum] electronic-phonon coupling error

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[Pw_forum] About Debye Temp.

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[Pw_forum] convergence problems using GIPAW

Davide, > is your system metallic? > the material I am studying is Li2MnO3. It is an insulator, at low temperature there might exist a weak antiferromagnetic interaction between Mn ions. In this material I predominantley wanted to calculate the hyperfine interaction between Mn ion and Li

[Pw_forum] about the nelec in the outputfile

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[Pw_forum] Charge ordering with QE

Dear QE community, I am currently studying charge-density wave ordered materials form the theoretical point of view. In my system, VS2, the Vanadium planes order in an hexagonal 2D lattice and are sandwiched by two Sulfur planes. As a basic approach, an hexagonal unit cell with one V and two

[Pw_forum] mixing_mode: "local-TF" and "TF".

Dear Users, Recently, when i did some calculations of molecular dynamics using pwscf code, i found that the mixing_mode of local-TF and TF can improve the convergence greatly. However, i did not understand how it works. Could anybody tell me? I know the Thomas-Fermi theory, which is the

[Pw_forum] mixing_mode: "local-TF" and "TF".

Jiayu Dai wrote: > i found that the mixing_mode of local-TF and TF can improve the > convergence greatly.[...] Are there any references about it? there is some explanation in the paper describing QE: J. Phys.: Condens. Matter 21, 395502 (2009). The relevant reference is D. Raczkowski, A.

[Pw_forum] Left and right going Bloch's states from PWCOND

Dear Alexander, You are correct, left and right moving states are in general not related. I was wrong about trying to create a pair. Thanks for clarification. I have a few more questions. 1. I want to find out the reflection coefficient in the code. In transmit.f90, transmission coefficient

[Pw_forum] Looking for Manganse pseudopotential

Hello world! I'm looking for a Manganse pseudopotencial. At the QE home page there is one but with semicore states in valence. Does anybody have a pseudo without semicore. Of course, Scalar-Relativistic Calculation and GGA ( the PBE one) and Ultrasoft are the main caracteristics Thanks

[Pw_forum] about the nelec in the outputfile

Did you check carefully? If you change the tot_charge, the number of electron must be charged accordingly. The starting charge is generated to be a non-charge system but then will be renormalized accordingly. That number 200 is the total electron in your unit cell corresponding to the neutral