ABINIT Discussion Forums

I'm sorry I got a mistake in calculate band structure with VASP.
But I still want to know how to modify the Fermi energy in Abinit, or some thing (such as tsmear, etc) that affect the Fermi energy.

Best wishes,
Yang

Dear every one, Now I want to reproduce the electronic band structure of Nb. I calculated it with Abinit (NC potential) and VASP (PAW) code, respectively. However, there is a big difference for Fermi energy between them, as showing below. I want know how to reset the Fermi level in Abinit? By the wa...

Dear Yang, DFPT works for both NC and PAW (if using the latest version) the only special requirement is to use pawxcdev=0 if you want to use PAW+GGA DFPT. Best wishes, Eric Dear Eric, I'm confusing with the special requirement of set pawxcdev=0 when we use PAW+GGA DFPT. The document said (m): Be ca...

Dear Yang, Are you using GGA or LDA in your calculation with PAW potential? Otherwise, shifting to HGH norm-conserving means that the ecut must be much larger than for PAW. If it is for production I would advise you to use the pseudodojo norm-conserving potentials: http://www.pseudo-dojo.org In &qu...

I changed Psp to hgh, and the problems solved.

Hi everyone, I want to calculate the phonon dispersion of Nb with spin orbit coupling. The Psp is GBRV. However, when abinit 8.10.3 calculate the q point : qpt2 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00, the abinit crashed and give me the informations below: --- !BUG src_file: m...

Dear Eric,
I'm working on the magnetic perovskite with others. I'm not sure if it is problem to show it out. I'm very sorry for that. If they have any ideas ,I will let you know. By the way, I have used the DFT+U to correct the d-electron self-interaction.

Thank you,
Chao Yang

Dear Eric, I have tried your suggestions, I set a very large initio magnet moment, and also increase nline and increase nnsclo to 2.Then do the scf calculation with Abinit. However, the results are still not comparable with the Exp. Do you know the magnetic ground state problem of HCP ion under high...

I think set toldfe 1e-9 is too expensive and generally speaking it's no need to use a so strict criterion. Some times even for calculate the phonon dispersions, most people will set toldfe 1e-7. Maybe help you.

Dear onion2440, If you don't give more details about your system, it'll be hard to reply to you. You could have to initialize the spinat to a much larger value than the target one, you can also increase nline and increase nnsclo to 2 (thought this will make much slower calculations, then you can se...

By the way, I have tested the energy cutoff, the kpt. And since I need to use GGA+U, I have to use the PAW method.

thank everyone for yours helps.

Dear all, Now I encounter a problem when I try to find the magnetic ground state of a material. However, The PAW PP of Abinit cannot show me the right one compare with the experiment. Since the all-electron method like Wien2k always have better performance in studying the magnetic properties, here I...

Dear all, I'm interested in the thermal conductivity calculations in Abinit. However, until now it seems can only calculate the electronic part thermal conductivity. Now I find that the code PhonTS (m for example) can calculate the lattice part thermal conductivity, But it needs the second and/or th...

Hello Chao, if you turn off elphflag, of course, it ignores the epc and goes through normal anaddb phonons. The code is complaining it does not find one of the elements in the GKK database you have provided. Could you check all of the GKK files are correctly included? Your input files seem alright ...

Dear every one, sorry to trouble you again. I want to repeat the mode-specific electron-phonon coupling strength of the article (Fig. 3 b-c) : I. Loa, et al. Lattice dynamics and superconductivity in cerium at high pressure[J]. Physical review letters, 2012, 108(4): 045502. however, I can only obtai...

Hello,
Now I want to use LDA+DMFT method embedded in Abinit to calculate the electronic band structures of strong correlated materials, however, I can't find the corresponding tutorial. Any suggestions would be helpful.

thank you for your help.
Best
Chao yang

Dear everyone, recently I am doing dmft calculation along with the dmft tutorial. Now I have a question that, how to decide the value of the Parameter: tsmear ? since in dmft method, one can only set occopt=3, the tsmear seems have no choice other than the environment temperature. any suggestions ar...

Dear everyone, I set the prtnest command in the anaddb input file but there is no results output. Does anyone encount the same problem? BTW, the prtnest is characterized by DEVELOP label and we can't used in production runs, but only during development time. So I want no how to enter the development...

thank you, it's very helpful.

onion2440

jbeuken wrote:Hi,

8.0.x is tested on our test farm with : gcc 4.6.4 , 4.7.4, 4.8.2, 4.9.3, 5.3 et 6.1

REM :
I compile the compilers myself...
I have some times problems with compiler package like 5.3.1 from ubuntu 15.10 ( not yet tested with 16.04 )

jmb

Dear every one,does abinit 8 only compatible with >=gcc 5?

thank you a lot

onion2440

Dear everyone, I want simulate the oxygen concentration using VCA(Virtual-crystal approximation )method with the input parameters showing below. ntypalch 3 mixalch 0.999999999999 0.000000000001 0 0 0 0 0 0 0.0 0.88 0 0 0 0 0 0 0.0 0.88 But now i encount the errors: --- !ERROR message: | For the alch...

Dear onion2440, When you have to perform a DFPT calculation at a general q-point, you have to generate a new ground state wavefunction that includes the k+q point by simply performing a non-self consistent calculation at k+q as discussed here: m This is why you got an error message about the need o...

Dear everyone, Against the tutorial I do the Parallelism of response-function calculations course(tdfpt_02.in,...). It's no problem when no change introduced to the input files. But when I changed the qpt to a general one(e.g. from (qpt 0.25 -0.125 0.125 ) to ( qpt 0.01 0 0)),the abinit broken with ...

Intel16 compiler is still not fully supported, which might be you issue. Can you try to compile abinit with ./configure --prefix=/opt/para3/abinit-7.10.5/build --enable-mpi="yes" --with-mpi-prefix="/opt/apps/intel16/cray_mpich/7.3.0/" FCFLAGS_OPTIM="-O2 -no-vec" Also, ...

Dear everyone,happy new year! first I compile abinit with the command: ./configure --prefix=/opt/para3/abinit-7.10.5/build --enable-mpi="yes" --with-mpi-prefix="/opt/apps/intel16/cray_mpich/7.3.0/" it goes with no error except that it tell's me: make[2]: Nothing to be done for `i...