ABINIT Discussion Forums

Hi
I am also encountering this problem now. Have you found a way to resolve this problem?
Thank you.

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...

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...

Thanks Jordan for the clarification.

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...

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...

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 ...

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 ...

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...

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...

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...

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...

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

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 ...

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).

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

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 ...

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...

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...

Any reason to split ddk response calculation into 3 directions for dataset 3,4,5 respectively instead of using rf 1 1 1?

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.

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 ...

May I know you perform parallel or serial calculation?

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.

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...