ABINIT Discussion Forums

Dear Boris, Many thanks for your response to my query and initiative to help. I am working on an amorphous system of 108 atoms. The job with trf2_1.in had 2 datasets. Dataset 1 did the SCF calculations. It went through completely producing DS1_DDB. The 2nd dataset involved the displacement of 108 at...

I wish to get the DDB file with displacement of 108 atoms. Should I run this as a single job only..? Due to wall time restriction, I submitted the first 50 atoms as one job and then the remaining atoms displaced in the 2nd job. I have all the output files, but only 1 DDB which has only the data(2nd ...

I am working with 108 atoms. I did the response function displacing all atoms in all directions (rfatpol 1 108). Since the job stopped in a few hours after calculating up to 20 atoms, I resubmitted the job with (rfatpol 20 108). I got 2 trf2_1.out files one for each job. Later when I used mrgddb and...

Thank you Matthieu..!! It worked..!!
Uma

I am trying to do a structural optimisation on a 108 atom amorphous system. It always stops at the 6th step (ntime=6 out of 10) just before writing the charge density file. The last lines in my log file before the 'child exit'..: ioarr: writing density data ioarr: file name is AN-t81-trf2_2o_TIM6_DE...

Dear ABINIT experts, I am trying to do a structural optimisation to ensure isotropic stress conditions in my choice of parameters for the ground state calculations. I am working with an amorphous system of 108 atoms. The code works fine when the scaling factor for acell is small. When I make it more...

I am trying to calculate the thermodynamic properties of an amorphous system of 108 atoms. Since my response calculations are done only at Gamma point,I have just 2 DDB files as a result of my response calculations. I am not able to get a working input file for anaddb tool. I need to know what the t...

Got the solution from an earlier post. Just manually change the ngfft in the DDB's to match. Then mrgddb runs smooth.
Thanks.
Uma

Dear Delaveau, Thank you for offering to help. But now my problem is solved. I was able to run the code with ABINIT7.6.2 (compiled without mpi-in-place), using 75 processors. The linear response calculations went smooth. But due to want of wall time, the job stopped which I continued as another job....

Dear ABINIT experts, I am trying linear response calculations on an amorphous material with 108 atoms. The package gave MPI_Allreduce errors. In this forum, geomatteo recommended that I recompile the package without MPI_INPLACE. The cluster administrators kindly reconfigured the package(ABINIT-7.6.2...

Dear ABINIT experts, I am trying linear response calculations on an amorphous material with 108 atoms. The package gave MPI_Allreduce errors. In this forum, geomatteo recommended that I recompile the package without MPI_INPLACE. The cluster administrators kindly reconfigured the package(ABINIT-7.6.2...

Dear ABINIT experts, I am trying linear response calculations on an amorphous material with 108 atoms. The package gave MPI_Allreduce errors. In this forum, geomatteo recommended that I recompile the package without MPI_INPLACE. The cluster administrators kindly reconfigured the package(ABINIT-7.6.2...

Since the cluster administrators wanted me to check if there could be any other problem(particularly memory requirements,) before reconfiguring, I submitted the job with the same input file I have posted earlier with the following changes. istwfk=1, nsym=1, nbands =270 and using 160 processors. I go...

Thank you. I shall try doing this and post the effect.
Uma

I am trying to do response function calculations (acoustic phonons ) only at gamma point for an amorphous material. I have just 2 datasets. The calculation stops after suggesting the first perturbation in dataset2 with the following message: -inwffil : will read wavefunctions from disk file AN-trf2_...

I have used ABINIT to get the phonon dispersion for crystalline structure. I now wish to do linear response calculations and get the phonon density of states and thereafter the thermodynamic quantities of an amorphous material of 108 atoms. Is this possible with ABINIT? I suppose I must do gamma poi...

Found my mistake.. I need to work with the complete set of kpts.. not just the first 50 that trf2_2.out shows..

Uma

I want to plot the phononband structure for an insulator. While using anaddb, I get the following error message: Subroutine Unknown:0:ERROR Informations are missing in the DDB. The dynamical matrix number 288 cannot be built, since no blok with wavevector -6.250000E-02 6.250000E-02 6.250000E-02 has ...

Dear Professor, Yes. I need only the phonon frequencies of Nitrogen as an insulator.I commented datasets 2 and 3. So I did not include d/dk calculations and the electric field perturbation. Also nband=10. diemac =1. This is the error message I get. Subroutine Unknown:0:ERROR scfcge : ERROR - Potenti...

Dear Professor,
With nband=10 this is the error message I received:

scfcge : ERROR -
Potential-based CG line minimization not converged after 13 restarts.
Action : read the eventual warnings about lack of convergence.
Some might be relevant. Otherwise, raise nband.

Thank you for your response Professor. But I am working on Nitrogen when it is an insulator. But at some point during my trials, the code suggested that I increase the number of bands. That is why I used nband=24 instead of my original value of 20. I shall try again with nband=20 and not specifying ...

Dear Professor, I have now attached the input file that I used for the calculation which ran to completion for all datasets, but dataset2 Energy has not converged ( tolwfr2 1.0d-22). Can you suggest a solution to achieve convergence so that the phonon frequencies based on this calculation could be r...

Dear Gabriel,

Many thanks. The problem was solved when I recompiled using mpi-io ='yes'.
Uma

As the parallel version 7.2.1 ends up with segmentation fault errors, I am trying to run the serial version to do the linear response calculations for an insulator. I am using the template trf2_1.in. The program was Ok for a 4x4x4 kmesh, diemac =2 and converged within 3000 steps. But when I increase...

Dear Gabriel, I ran the code with the following input file. I used 1 node (12 processors). acell 3*3.8037 angstrom # densty 1.2 ecut 500 eV enunit 2 localrdwf 1 ngkpt 2 2 2 nshiftk 1 shiftk 0.0 0.0 0.0 natom 4 nband 20 nnsclo 2 nline 3 nstep 30 ntypat 1 occopt 1 rprim -0.5000000000000000 0.500000000...