Search found 476 matches

by jzwanzig
Mon May 27, 2013 1:02 pm
Forum: Response calculations
Topic: Serial version: Convergence of dataset2 in linear response c
Replies: 8
Views: 6280

Re: Serial version: Convergence of dataset2 in linear respon

From your input file it looks like you're trying to model a high pressure phase of nitrogen, that you are treating as metallic (you have tsmear defined, you have nband = 24 though I suspect there are only 20 valenece electrons in the system--5 for each nitrogen, 4 nitrogen in the cell). So, if my gu...
by jzwanzig
Fri May 24, 2013 5:19 pm
Forum: Response calculations
Topic: parallelization problem in rfstrs
Replies: 0
Views: 1858

parallelization problem in rfstrs

Hi, I am doing a calculation of strain response, in a tetragonal system with 192 k points. I find that the rfstrs computation works on 32 processors for longitudinal strain in directions 1 and 2 but not 3 (it hangs), while on 24 processors all directions work. Note that both 32 and 24 are factors of...
by jzwanzig
Fri May 24, 2013 12:30 pm
Forum: Response calculations
Topic: ETOT in phonon calculations
Replies: 4
Views: 3517

Re: ETOT in phonon calculations

Because the total energy (ETOT) has different meanings in the different calculations. In the first run, ETOT is the total ground state energy. In the phonon runs, what is being calculated (and represented by ETOT) is the second derivative of the energy with respect to the perturbation being done to ...
by jzwanzig
Mon May 20, 2013 5:11 pm
Forum: Response calculations
Topic: Serial version: Convergence of dataset2 in linear response c
Replies: 8
Views: 6280

Re: Serial version: Convergence of dataset2 in linear respon

What do you mean? That the input file trf2_1.in itself fails? That is pretty unlikely. Have you altered it for your system? If so you will have to post it, otherwise no one can give you advice--
by jzwanzig
Tue May 14, 2013 2:22 pm
Forum: Ground state
Topic: Help!!!
Replies: 3
Views: 2755

Re: Help!!!

Please send me a direct e-mail to jzwanzig@gmail.com, we don't need to carry this back and forth on the forum.
by jzwanzig
Tue May 14, 2013 1:35 pm
Forum: Link to other codes
Topic: the convergence in ecut for SiO2 in the PAW case
Replies: 5
Views: 6695

Re: the convergence in ecut for SiO2 in the PAW case

But in the cubic high temperature phase of cristobalite there is dynamic disorder of the oxygen sites, so the CIF files typically give the fractional occupancy of the O site as 0.1667. How are you taking this into account? If you ignore it, the structure probably shouldn't converge at all, I think t...
by jzwanzig
Mon May 13, 2013 6:04 pm
Forum: Ground state
Topic: Help!!!
Replies: 3
Views: 2755

Re: Help!!!

I would suggest that you not put the relaxation in as part of the loop. I find it usually easier especially with cells of changing size, to do the optimization first, copy the optimized cell and coordinates into a new input file, and then compute with that. By the way, please don't title your posts ...
by jzwanzig
Mon May 13, 2013 4:32 pm
Forum: Link to other codes
Topic: the convergence in ecut for SiO2 in the PAW case
Replies: 5
Views: 6695

Re: the convergence in ecut for SiO2 in the PAW case

which polymorph of SiO2 are you studying? I don't recognize the input structure at all.
by jzwanzig
Mon May 06, 2013 4:00 pm
Forum: Ground state
Topic: segmentation fault in PBE0 calculation
Replies: 3
Views: 2907

Re: segmentation fault in PBE0 calculation

Your ecut and pawecutdg are incredibly large, this will require a huge amount of memory, it may be that this is crashing your system. Why is your ecut so huge? What PAW set are you using? Other issues: You evidently have one type of atom (sodium, I guess) so ntypat 1 is what you should have. There a...
by jzwanzig
Mon May 06, 2013 3:53 pm
Forum: Ground state
Topic: Crystal Structure Interfacing
Replies: 1
Views: 1888

Re: Crystal Structure Interfacing

This forum is devoted to questions about input files to the abinit software package. I believe quantum espresso operates a forum for questions about using the QE package, I suggest you direct quantum espresso questions to that forum.
by jzwanzig
Sun May 05, 2013 12:42 pm
Forum: Improving ABINIT
Topic: rprim should be included in outvars
Replies: 1
Views: 3323

Re: rprim should be included in outvars

The spacegroup is included in the output file, almost at the very top (grep the phrase "space group"). Also, rprim is echoed in the output if it is not the default value (1 0 0 0 1 0 0 0 1). If for a given input, rprim is just the default, it is not printed.
by jzwanzig
Sun May 05, 2013 12:38 pm
Forum: Response calculations
Topic: phonon structure
Replies: 4
Views: 5141

Re: phonon structure

Your first question is answered in section 1 of the 2nd tutorial on response functions, it describes the process of poperly choosing the qpts to use. This tutorial goes on to describe the anaddb input. As to where the interesting points in q space are for your structure, I have no idea because that'...
by jzwanzig
Sun May 05, 2013 12:31 pm
Forum: Link to other codes
Topic: atompaw : command not found
Replies: 5
Views: 5345

Re: atompaw : command not found

Have you built abinit itself with atompaw enabled? (this would require "atompaw" to be enabled in the abinit config file through the line --with-dft-flavor="..." where atompaw would be one of the choices).
by jzwanzig
Sat May 04, 2013 6:40 pm
Forum: Ground state
Topic: a problem in buliding a unit cell
Replies: 1
Views: 2137

Re: a problem in buliding a unit cell

The symmetry finder in abinit is extremely good. If it says your input is spacegroup 5, then it almost certainly is, and changing the spacegroup is 154 in the input won't change the fact that the atoms are located in spacegroup 5. The place to look for errors or inconsistencies in the input itself. ...
by jzwanzig
Sat May 04, 2013 6:33 pm
Forum: Ground state
Topic: Can mGGA functionals used with ionmov?
Replies: 5
Views: 4251

Re: Can mGGA functionals used with ionmov?

I just tried a similar test using the TB09 mGGA as done in the abinit test suite (libxc test 09) and forces and stresses seem to work there. Given that there seem to be about 10! different functionals around in the literature and in libxc, I'm not surprised that all features of all possibilities hav...
by jzwanzig
Sat May 04, 2013 6:05 pm
Forum: Link to other codes
Topic: UPF pseudopotential in abinit [SOLVED]
Replies: 7
Views: 8428

Re: UPF pseudopotential in abinit [SOLVED]

It's not allowing me to upload them here, send me an e-mail (jzwanzig@gmail.com) and I'll e-mail you the files.
by jzwanzig
Sat May 04, 2013 12:36 pm
Forum: Ground state
Topic: Can mGGA functionals used with ionmov?
Replies: 5
Views: 4251

Re: Can mGGA functionals used with ionmov?

which version of abinit are you using? the features around mGGA are in a state of active development at the moment.

Joe
by jzwanzig
Sat May 04, 2013 12:33 pm
Forum: Ground state
Topic: xred and wyckoff
Replies: 3
Views: 2658

Re: xred and wyckoff

The Wyckoff positions are given in fractional coordinates of the cell sides.
by jzwanzig
Sat May 04, 2013 12:30 pm
Forum: Link to other codes
Topic: atompaw : command not found
Replies: 5
Views: 5345

Re: atompaw : command not found

when you ran "make" did atompaw compile correctly?
by jzwanzig
Thu May 02, 2013 3:27 am
Forum: Response calculations
Topic: phonon structure
Replies: 4
Views: 5141

Re: phonon structure

What do you mean, "draw the phonon structure"? If you just want the phonon frequencies at Gamma, you don't have to do all the work of a Raman calculation, just do a phonon calc at the gamma point itself.
by jzwanzig
Thu May 02, 2013 3:25 am
Forum: Ground state
Topic: xred and wyckoff
Replies: 3
Views: 2658

Re: xred and wyckoff

Please give a specific example of your question.
by jzwanzig
Thu May 02, 2013 3:23 am
Forum: Link to other codes
Topic: UPF pseudopotential in abinit [SOLVED]
Replies: 7
Views: 8428

Re: UPF pseudopotential in abinit [SOLVED]

I'm pretty sure that abinit cannot read UPF files at all. Do you need a Te PAW dataset? If so I can help you. Or, do you for some reason have to use exaclty the UPF file from QE? If that's case, I probably can't help. Let me know--
by jzwanzig
Tue Apr 30, 2013 6:05 pm
Forum: Ground state
Topic: error in my Input file for band structure calculation of ZnO
Replies: 7
Views: 5336

Re: error in my Input file for band structure calculation of

Yes, it's really huge, should be around 30-40. Something is probably wrong with your input file.
by jzwanzig
Mon Apr 29, 2013 6:20 pm
Forum: Ground state
Topic: error in my Input file for band structure calculation of ZnO
Replies: 7
Views: 5336

Re: error in my Input file for band structure calculation of

the ecut necessary for convergence is a function of the pseudopotentials you are using, not the structure. The ecut needed for an AlAs calculation is irrelevant to ZnO because the pseudopotentials are different. What pseudopotentials are you using? And, if you are really getting a positive ETOT, som...
by jzwanzig
Mon Apr 29, 2013 6:15 pm
Forum: Response calculations
Topic: [Solved]Phonon Calculations Error
Replies: 4
Views: 4685

Re: Phonon Calculations Error

I ran your input file using the 7n.pspnc pseudopotential from the website, and got the same error. I tracked it down to the fact that the qpt's you are using are not coherent with the kpts you are using. To do self-consistent phonon calculations abinit needs the qpts to be chosen such that they are ...