Search found 476 matches
- 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...
- 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...
- 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 ...
- 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--
- 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.
- 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...
- 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 ...
- 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.
- 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...
- 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.
- 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.
- 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'...
- 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).
- 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. ...
- 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...
- 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.
- 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
Joe
- 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.
- 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?
- 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.
- 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.
- 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--
- 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.
- 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...
- 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 ...