ABINIT Discussion Forums

Dear Abinit users Please let me know how to overcome my difficulty: I got the atom positions (Wykoff) from Phys.Rev.B 85, 144120(2012) and then using this url: m I got its cif file. The I used software Mercury to get the atom positions to prepare my input file. I think I have followed a standard pro...

Dear Mutta
I start from experimental data but do you mean I should fix all atoms but Ti in z direction and then let the crystal to be relaxed?
Best regards,Payam Norouzzadeh

Dear Mutta I was following your problem in optimization of PbTiO3 in tetragonal phase. I have the same problem. The optimized structure is very close to cubic phase. Could you please let me know what was your structural optimization procedure? How did you solve the problem?did you get different valu...

Hello ABINIT users

Does anyone know what are the rprim values for different types of orthorhombic structures( base centered,body centered,fcc,....?

Best regards,Payam Norouzzadeh

Hello ABINIT users I have merged more than 300 databases to have the final database. When I apply anaddb to analyze the data I get following error : Informations are missing in the DDB. In blok 3 the following element is missing : idir1,ipert1,idir2,ipert2= 1 3 1 3 Action : add the required informat...

Dear Lukacevic

Thank you very much for your help and introducing a very useful paper.

Best regards,Payam Norouzzadeh

Dear Lukacevic Thank you for your attention. As you can see the thermodynamical flag is on but I can't see any density of states in output file.I will be thankful if you help me. Best regards,Payam Norouzzadeh !Flags ifcflag 1 ! Interatomic force constant flag thmflag 1 ! Thermodynamical properties ...

Hello ABINIT Users
Does anyone know how ABINIT prints the Phonon density of states? I used prtdos 1 and ng2qpt 20 20 20 but didn't find relevant result in output file. It should be somewhere close to thermodynamical properties but I did not see anything.
Best regards,Payam Norouzzadeh

Hello Mina
As Prof.Gonze mentioned use the examples in tests folder :
cd tests
grep spgroup */Input/*in

after running relevant example with desired space group you can find symrel and tnons in output file.
Regards,Payam Norouzzadeh

Hello ABINIT Users Because of following error I want to change the value of tolerance : symatm : ERROR - Largest error (above) is so large (0.01) that either input atomic coordinates (xred) are wrong or space group symmetry data is wrong. Action : correct your input file. How can I do that ?(which f...

Dear Hamide Thank you for your reply. Actually I am using experimental data in xred. Also I use rprim for a primitive orthorhombic crystal ( as it is reported in papers) but ABINIT recognizes it as a primitive triclinic with a different space group.How can I fix it? I will be thankful if you help me...

Hello All I know the atom positions of the material I am working with and also its space group but there is no any report about its crystal structure like BCC,FCC or Hexagonal ... Does anyone know how can I use spgroup instead of rprim? can I use spgroup to reproduce ideal atom positions instead of ...

Dear Mverstra
Thank you very much for your reply.
Best regards,Payam Norouzzadeh

Hello ABINIT Users
I looked at tutorial but did not find how to use ANADDB to extract or calculate phonon dos.
Could you please help me?
Best regards,Payam Norouzzadeh

Hello ABINIT users

Does anyone know how to derive or calculate dynamical matrix for a specific system? Is there any utility to derive it from out files? I need to know all the elements of dynamical matrix for a system.

Best regards,Payam Norouzzadeh

Hello ABINIT Users Does anyone know how to calculate the thermal conductivity? For calculation of thermodynamical properties of materials there are some sample files or tutorials but I did not find any about thermal conductivity. Please let me know if there is any sample file,example,tutorial or use...

Hello Prof.Nishimatsu
I modified the input file as you mentioned but still the problem is the same.
I got thermodynamical properties but can't plot phonon band structure due to that problem.
I will be thankful if you help me more.
Best regards,Payam Norouzzadeh

Hello Abinit users I have produced band2eps.freq and band2eps.disp files using anaddb successfully but when I try to produce phonon band structure I get in trouble and error message: inprep8 : open file anaddb2_band2eps.freq PGIFO-F-231/formatted read/unit=2/error on data conversion. File name = ana...

Thank you Prof.Gonze for your reply.
I have 46 atoms in system. Is there any sample file to show how I can deal with the relevant input variables ?
Best regards,Payam Norouzzadeh

Hello ABINIT users Because of time restriction on running jobs I have to perform response function calculations for different k points and also atoms individually. I mean I have to do calculations for one atom and one kpoint and repeat it for other kpoints and same atom. Then go to next atom and so ...

Hello All
Is there any example or sample file to show how we can use spgroup flag to introduce the structure instead of using rprim,....?
Best regards,Payam Norouzzadeh

Hello ABINIT users I get following error while I work with anaddb: Informations are missing in the DDB. In blok 3 the following element is missing : idir1,ipert1,idir2,ipert2= 1 3 1 3 Action : add the required information in the DDB, or modify your input file. It should not happen because I set i in...

Hello ABINIT users I have a problem in applying anaddb to find phonon dispersion and thermodynamical properties of my system. I followed the examples to find a grid of kpoints for my system that is a BCC structure. I calculated response functions for each kpoint and merged the databases but when I a...

Hello ABINIT users

I am getting the following warning in phonon calculations:
The dynamical matrix was incomplete : phonon frequencies may be wrong
Does anyone knows what is wrong and how can I fix it?
Thanks in advance.

Best regards,Payam Norouzzadeh

Dear ABINIT users I have calculated DDBs for 12 -points of my desired system successfully and all relevant parameters are the same like :natom, ntypat, nband, acell, amu, ecut, ixc, lloc, ngfft, occ, rprim, typat, xred, zion. Unfortunately the mrgddb can not read them correctly and merge them and ea...