Search found 8 matches
- Wed Apr 03, 2013 9:30 pm
- Forum: Ground state
- Topic: Boron band structure
- Replies: 4
- Views: 3751
Re: Boron band structure
My teacher said that in my task there is 4 atoms of Boron in FCC. Bun i cant find this structure in free database. m I find only 5 and 2 atoms. Where can i find xred for my task ? #Definition of the unit cell acell 3*4.400 #red #My params # This is equivalent to 10.217 10.217 10.217 \\ rprim 0.0 0....
- Mon Dec 24, 2012 9:44 pm
- Forum: Response calculations
- Topic: UV/vis absorption via TDDFT
- Replies: 0
- Views: 2207
UV/vis absorption via TDDFT
Dear Abinit Users and Developers! I'm very curious in the calculation of optical absorption spectra of single molecule using TDDFT, and faced with a couple of questions. I started with TDDFT because it looks simpler then GW, and its limitations (finite system, not a metal) should not yield any harm ...
- Sat Oct 27, 2012 7:41 pm
- Forum: Ground state
- Topic: Atomization energy of O2 [SOLVED]
- Replies: 8
- Views: 12270
Re: Atomization energy of O2 [SOLVED]
I'm not sure, but may be it worth to try opposite spin directions instead collinear?
like:
like:
Code: Select all
spinat
0.00000000000000 0.00000000000000 1.00000000000000
0.00000000000000 0.00000000000000 -1.00000000000000- Tue May 29, 2012 10:55 pm
- Forum: Configuring and compiling ABINIT
- Topic: Problem on the installation of ABINIT-6.12.2
- Replies: 3
- Views: 4769
Re: Problem on the installation of ABINIT-6.12.2
I encouraged the same problem. It originates from scripts making documentation for BigDFT.
The only solution I found was excluding BigDFT from compilation:
The only solution I found was excluding BigDFT from compilation:
Code: Select all
./configure with_dft_flavor="atompaw+libxc+wannier90"- Tue May 29, 2012 9:55 pm
- Forum: Configuring and compiling ABINIT
- Topic: Problem on the installation of ABINIT-6.12.2
- Replies: 3
- Views: 4769
Re: Problem on the installation of ABINIT-6.12.2
I have the same problem with Abinit-6.12.3 installation: ! Font \csname\endcsname=psyr at 12.0pt not loadable: Metric (TFM) file not fou nd. <to be read again> \endgroup \set@typeset@protect l.164 I f the parameter { \color{red} calc\_inp\_wf } in the input file is se... ? {/var/lib/texmf/fonts/map/...
- Tue Jan 17, 2012 7:23 pm
- Forum: Ground state
- Topic: Symmetriser [SOLVED]
- Replies: 3
- Views: 3638
Re: Symmetriser [SOLVED]
Hello again, I've came back to this.. The problem could be in the space group #14, since the other space groups (in another compounds) worked fine for me. It is odd that program stops and frozen with such an input.. It seems to be a bug. I've made simplified input file leaving the problem unsolved: ...
- Sat Nov 19, 2011 10:35 pm
- Forum: Ground state
- Topic: an error about the number of atom?
- Replies: 3
- Views: 2371
Re: an error about the number of atom?
Hello Mina, It seems I got the same troubles, but Hello, i am sorry, i have written typat in correct an it is typat= 1 1 2 2 3 3 3 3 3 3. but i have that error again.Thank you for your attention. Mina. I think that typat should be consistent with xred and natrd , so the first were more correct. http...
- Sat Nov 19, 2011 10:19 pm
- Forum: Ground state
- Topic: Symmetriser [SOLVED]
- Replies: 3
- Views: 3638
Symmetriser [SOLVED]
Hello, dear Abinit developers and users! I'm deal with a crystalline NiPC with two big molecules of 53 atoms in a primitive unit cell. I have the atom list for one molecule and the second should be build by symmetriser, is it right? This works well for a single atom of Ni (with coords 0 0 0), but fa...