Search found 34 matches

by onion2440
Sat Aug 10, 2019 3:59 am
Forum: Pseudopotentials and PAW datasets
Topic: Big difference for Fermi energy between Abinit and VASP
Replies: 2
Views: 584

Re: Big difference for Fermi energy between Abinit and VASP

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
by onion2440
Fri Aug 09, 2019 4:11 pm
Forum: Pseudopotentials and PAW datasets
Topic: Big difference for Fermi energy between Abinit and VASP
Replies: 2
Views: 584

Big difference for Fermi energy between Abinit and VASP

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...
by onion2440
Thu Aug 08, 2019 5:42 am
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 30
Views: 2636

Re: DFPT phonon with soc problem:rhoijim must be allocated!

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...
by onion2440
Fri Aug 02, 2019 2:41 pm
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 30
Views: 2636

Re: DFPT phonon with soc problem:rhoijim must be allocated!

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...
by onion2440
Wed Jul 31, 2019 3:04 am
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 30
Views: 2636

Re: DFPT phonon with soc problem:rhoijim must be allocated!

I changed Psp to hgh, and the problems solved.
by onion2440
Tue Jul 30, 2019 10:33 am
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 30
Views: 2636

DFPT phonon with soc problem:rhoijim must be allocated!

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...
by onion2440
Mon Dec 17, 2018 5:28 am
Forum: Ground state
Topic: can abinit do an all-electron calculation?
Replies: 6
Views: 988

Re: can abinit do an all-electron calculation?

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
by onion2440
Mon Dec 10, 2018 1:48 am
Forum: Ground state
Topic: can abinit do an all-electron calculation?
Replies: 6
Views: 988

Re: can abinit do an all-electron calculation?

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...
by onion2440
Sun Dec 09, 2018 2:37 am
Forum: Ground state
Topic: Improving calculation performance?
Replies: 17
Views: 2643

Re: Improving calculation performance?

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.
by onion2440
Thu Dec 06, 2018 3:39 am
Forum: Ground state
Topic: can abinit do an all-electron calculation?
Replies: 6
Views: 988

Re: can abinit do an all-electron calculation?

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 onion2440
Mon Dec 03, 2018 7:06 am
Forum: Ground state
Topic: can abinit do an all-electron calculation?
Replies: 6
Views: 988

Re: can abinit do an all-electron calculation?

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.
by onion2440
Mon Dec 03, 2018 4:09 am
Forum: Ground state
Topic: can abinit do an all-electron calculation?
Replies: 6
Views: 988

can abinit do an all-electron calculation?

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...
by onion2440
Sat Dec 01, 2018 2:28 am
Forum: Link to other codes
Topic: Relate to the PhonTS: second and third force in DFPT?
Replies: 0
Views: 787

Relate to the PhonTS: second and third force in DFPT?

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...
by onion2440
Sat Sep 02, 2017 4:30 am
Forum: Response calculations
Topic: get phonon spectrum success, but not elphon coeffiecients [SOLVED]
Replies: 2
Views: 977

Re: get phonon spectrum success, but not elphon coeffiecient [SOLVED]

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 ...
by onion2440
Wed Aug 30, 2017 6:10 pm
Forum: Response calculations
Topic: get phonon spectrum success, but not elphon coeffiecients [SOLVED]
Replies: 2
Views: 977

get phonon spectrum success, but not elphon coeffiecients [SOLVED]

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...
by onion2440
Wed Jul 26, 2017 11:25 am
Forum: Ground state
Topic: how to calculate the electronic band structrues with DMFT?
Replies: 0
Views: 602

how to calculate the electronic band structrues with DMFT?

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
by onion2440
Fri Jun 16, 2017 4:13 pm
Forum: Input file
Topic: The value of the tsmear in dmft calculation
Replies: 0
Views: 581

The value of the tsmear in dmft calculation

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...
by onion2440
Thu Jul 14, 2016 8:51 am
Forum: Input file
Topic: prtnest do not output results
Replies: 0
Views: 2033

prtnest do not output results

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...
by onion2440
Tue Jun 14, 2016 2:42 pm
Forum: Configuration
Topic: Dear every one,does abinit 8 only compatible with >=gcc 5? [SOLVED]
Replies: 2
Views: 3325

Re: Dear every one,does abinit 8 only compatible with >=gcc [SOLVED]

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
by onion2440
Mon Jun 13, 2016 3:39 pm
Forum: Configuration
Topic: Dear every one,does abinit 8 only compatible with >=gcc 5? [SOLVED]
Replies: 2
Views: 3325

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

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

thank you a lot

onion2440
by onion2440
Fri Mar 25, 2016 10:26 am
Forum: Ground state
Topic: VCA for the sum of the pseudopotential coefficients must 1
Replies: 0
Views: 1644

VCA for the sum of the pseudopotential coefficients must 1

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...
by onion2440
Thu Feb 18, 2016 2:57 am
Forum: Response calculations
Topic: Parallelism of RF calculations with general qpt wrong
Replies: 2
Views: 2453

Re: Parallelism of RF calculations with general qpt wrong

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...
by onion2440
Wed Feb 17, 2016 6:13 am
Forum: Response calculations
Topic: Parallelism of RF calculations with general qpt wrong
Replies: 2
Views: 2453

Parallelism of RF calculations with general qpt wrong

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 ...
by onion2440
Mon Feb 15, 2016 2:51 pm
Forum: Configuration
Topic: compile correct but always stop at the first ITER STEP [SOLVED]
Replies: 2
Views: 1766

Re: compile correct but always stop at the first ITER STEP [SOLVED]

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, ...
by onion2440
Mon Feb 15, 2016 5:59 am
Forum: Configuration
Topic: compile correct but always stop at the first ITER STEP [SOLVED]
Replies: 2
Views: 1766

compile correct but always stop at the first ITER STEP [SOLVED]

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...