Search found 64 matches

by sheng
Fri Sep 16, 2016 10:28 am
Forum: Post-processing Tools
Topic: AbinitBandStructureMaker.py does not work
Replies: 3
Views: 2599

Re: AbinitBandStructureMaker.py does not work

Hi
I am also encountering this problem now. Have you found a way to resolve this problem?
Thank you.
by sheng
Thu Sep 15, 2016 5:48 am
Forum: Ground state
Topic: Problem with ScaLAPACK
Replies: 0
Views: 1182

Problem with ScaLAPACK

Dear all, Once in a while my calculation will be interrupted with the error --- !ERROR src_file: m_slk.F90 src_line: 2264 mpi_rank: 36 message: | Problem to compute eigenvalues and eigenvectors with ScaLAPACK, INFO= 1 ... There seems to be no problem with my input file, and I can complete the calcul...
by sheng
Tue Sep 13, 2016 12:09 pm
Forum: Ground state
Topic: LDA+U with U correction on p-orbitals
Replies: 2
Views: 2771

Re: LDA+U with U correction on p-orbitals

Dear Amadon Thank you for your clarification regarding the application of DFT+U on the p orbitals. According to your explanation, the PAW atomic data must be generated with the "vanderbilt" scheme if dmaputopt=4. Is it a strict condition? Many of the JTH v1.0 PAW datasets are generated usi...
by sheng
Fri Jul 29, 2016 10:28 am
Forum: Ground state
Topic: MPI_Abort error in Abinit 8.0.8 [SOLVED]
Replies: 2
Views: 2203

Re: MPI_Abort error in Abinit 8.0.8 [SOLVED]

Thanks Jordan for the clarification.
by sheng
Thu Jul 28, 2016 10:54 am
Forum: Ground state
Topic: MPI_Abort error in Abinit 8.0.8 [SOLVED]
Replies: 2
Views: 2203

MPI_Abort error in Abinit 8.0.8 [SOLVED]

As the title says I encounter MPI_Abort error for one of my calculation of a supercell. The Abinit 8.0.8 I use is compiled with IntelMPI (ifort 15.0) and it passed all of the test suites. The supercell is generated using Phonopy program with the intention to do finite difference calculations. The pr...
by sheng
Thu Jul 28, 2016 9:40 am
Forum: Configuration
Topic: problem for install abinit 8.0.8 [SOLVED]
Replies: 11
Views: 7872

Re: problem for install abinit 8.0.8 [SOLVED]

For IntelMPI compilers, mpicc, mpif90, mpicxx etc is just wrappers to the actual compilers. It means that the same commands can be used refer to either the gnu version of intel version, depending on the environmental variables. The default configuration is to link to the gnu versions, which is why y...
by sheng
Thu Jun 02, 2016 4:59 am
Forum: Configuration
Topic: Unable to make test for Abinit 8.0.6 [SOLVED]
Replies: 2
Views: 2257

Unable to make test for Abinit 8.0.6 [SOLVED]

Dear all, As per title I am unable to make test for the newest Abinit 8.0.6. In the ~abinit/test subdirectory, this is what I get when trying to make some tests: [sheng@comsics tests]$ ./runtests.py Traceback (most recent call last): File "./runtests.py", line 33, in <module> import tests ...
by sheng
Tue Mar 22, 2016 9:12 am
Forum: Ground state
Topic: Possible bug: ScfConvergenceWarning
Replies: 3
Views: 2599

Re: Possible bug: ScfConvergenceWarning

Hi, In the PAW calculation nstep is set at 1000, the same as norm conserving calculation. If this is not the case, an error saying "SCF cycle is not enough to converge ....." or something like that will appear. For the norm conserving I can still detect the problem by grepping the keyword ...
by sheng
Mon Mar 21, 2016 3:09 am
Forum: Ground state
Topic: Possible bug: ScfConvergenceWarning
Replies: 3
Views: 2599

Possible bug: ScfConvergenceWarning

I discovered a weird behaviour during structural relaxation of a slab geometry. The convergence in an iteration simply stopped even though the toldff requirement is not yet met. The toldff is my case is set to 5.0d-6. The following is from the log file (norm-conserving potentials are used): ITER STE...
by sheng
Tue Dec 22, 2015 4:09 am
Forum: Configuration
Topic: Version of PLASMA library supported by Abinit
Replies: 4
Views: 3808

Re: Version of PLASMA library supported by Abinit

Thank the first part is solved by changing "use plasma, except_dp => dp, except_sp => sp" to "use plasma", but the second error remains: ../../../src/28_numeric_noabirule/abi_xgemm.f90:79.11: Included at ../../../src/28_numeric_noabirule/m_abi_linalg.F90:921: & c_loc(A),LDA,c...
by sheng
Sun Dec 20, 2015 11:32 am
Forum: Configuration
Topic: Version of PLASMA library supported by Abinit
Replies: 4
Views: 3808

Version of PLASMA library supported by Abinit

As titled I wish to know the version of PLASMA library supported by Abinit. I tried the latest version of PLASMA 2.8.0, which results in the error: use plasma, except_dp => dp, except_sp => sp 1 Error: Symbol 'dp' referenced at (1) not found in module 'plasma' ../../../src/28_numeric_noabirule/m_abi...
by sheng
Tue Nov 10, 2015 1:25 pm
Forum: Pseudopotentials and PAW datasets
Topic: GaAs wurtzite
Replies: 21
Views: 10986

Re: GaAs wurtzite

Correct. You just need to input the Wyckoff positions in xred, and Abinit will generate all available mirror images. So in your case just provide two coordinates for xred. You don't need to mention the site symmetries 2b, Abinit will identify them according to the atomic coordinates you input. In sh...
by sheng
Mon Nov 09, 2015 2:27 pm
Forum: Pseudopotentials and PAW datasets
Topic: GaAs wurtzite
Replies: 21
Views: 10986

Re: GaAs wurtzite

First of all did you understand the concept and function of Wyckoff position?
You don't need to input all atom positions explicitly if you use Wyckoff position.
Hint: Your structures only need natrd=2
by sheng
Sat Nov 07, 2015 5:54 am
Forum: Pseudopotentials and PAW datasets
Topic: GaAs wurtzite
Replies: 21
Views: 10986

Re: GaAs wurtzite

Are you familiar with the concept of Wyckoff positions? You can get the Wyckoff positions for every space group from the Bilbao Crystallographic Server. Read the input variables descriptions for spgroup, natrd and brvltt. natrd refers to the minimum number of site symmetries in your structure. xred ...
by sheng
Tue Nov 03, 2015 12:28 pm
Forum: Pseudopotentials and PAW datasets
Topic: GaAs wurtzite
Replies: 21
Views: 10986

Re: GaAs wurtzite

Try to construct the structure using Abinit symmetry builder instead of giving the atomic positions directly.
In the input file specify the space group and Wyckoff position (see input variables: spgroup, natrd etc).
by sheng
Tue Oct 20, 2015 2:39 pm
Forum: Configuration
Topic: Changes in Abinit 7.10.5 [SOLVED]
Replies: 1
Views: 1574

Changes in Abinit 7.10.5 [SOLVED]

Hi

I noticed Abinit version 7.10.5 is available for download but I cannot find any change log stating the improvement or bug fixes compared to 7.10.4.
Can any of the developers shed some light on this?

Regards
Sheng
by sheng
Sun Sep 13, 2015 12:23 pm
Forum: Input file
Topic: Wrong DOS plot of graphene
Replies: 5
Views: 2051

Re: Wrong DOS plot of graphene

Two points: 1) Do DOS calculation in serial mode. I got wrong results previously using parallel mode, and if you browse through the forum you can also find people reporting about inconsistencies in its intensity. 2) Your fermi energy is -0.03430 Hartree. In your graph above did you shift your fermi ...
by sheng
Mon Sep 07, 2015 12:12 pm
Forum: Ground state
Topic: Different PDOSs for symmetrical atoms
Replies: 0
Views: 1122

Different PDOSs for symmetrical atoms

I am calculating PDOS for all the atoms of cubic phase of BaTiO3. The three oxygen atoms in cubic phase are symmetrical and identical to each other, so I expect their PDOS should be identical. However the intensity and trend of the PDOS are different for each of the three oxygen atoms. The diagram i...
by sheng
Tue Aug 18, 2015 11:10 am
Forum: Input file
Topic: PAW slab convergence issue
Replies: 1
Views: 1376

Re: PAW slab convergence issue

I have managed to converge using iprcel=0 and smearing without band parallelization, although it takes about 140 iterations to complete which takes me about 10 hours to reach tolvrs 1d-10. Extrapolation preconditioning (iprcel > 0) remains troublesome, where the potential residual nres remained at o...
by sheng
Tue Aug 11, 2015 2:28 pm
Forum: Ground state
Topic: error when do a groud state calculation [SOLVED]
Replies: 4
Views: 1953

Re: error when do a groud state calculation [SOLVED]

Any reason to split ddk response calculation into 3 directions for dataset 3,4,5 respectively instead of using rf 1 1 1?
by sheng
Tue Aug 11, 2015 5:56 am
Forum: Ground state
Topic: error when do a groud state calculation [SOLVED]
Replies: 4
Views: 1953

Re: error when do a groud state calculation [SOLVED]

Not sure if this is your case, but I got that error when my memory is insufficient. Try not cramp a lot of process inside one node to gain more memory usage for one process.
by sheng
Tue Aug 11, 2015 5:53 am
Forum: Input file
Topic: PAW slab convergence issue
Replies: 1
Views: 1376

PAW slab convergence issue

I am having difficulties trying to converge a ten unit cell slab plus two unit cell vacuum using JTH PAW potentials. Below is my input file (I omit atomic position for brevity): ndtset 1 #Definition of the structural parameters #************************************ acell 3.994 3.994 48.432 angstrom ...
by sheng
Thu Aug 06, 2015 3:17 pm
Forum: Input file
Topic: Wrong DOS plot of graphene
Replies: 5
Views: 2051

Re: Wrong DOS plot of graphene

May I know you perform parallel or serial calculation?
by sheng
Fri Jun 12, 2015 5:20 pm
Forum: Response calculations
Topic: PAW+phonons
Replies: 44
Views: 24134

Re: PAW+phonons

Just to report that 7.10.4 has the same problem. Anaddb only manages to bring one acoustic mode to zero whereas the other two modes have frequencies of about negative one hundred. There is no such error for ncpp.
by sheng
Wed Jun 03, 2015 2:21 pm
Forum: Response calculations
Topic: symmetry of phonon modes
Replies: 13
Views: 7288

Re: symmetry of phonon modes

Thanks for the information, now I can assign the operation according the symrel variable. The irreps are usually associated with a mode at Gamma, irrespective of the direction you choose to look at the LO TO splitting in. I notice there is a mismatch of order of irreps mode when LO TO splitting is a...