ABINIT Discussion Forums

Dear Gregory and ABINIT friends, Again, segmentation fault occurred. <snip> ... forrtl: severe (174): SIGSEGV, segmentation fault occurred ... </snip> So, also this set of parameters does not work for me. It would be interesting to reproduce the calculation on a different cluster/machine to check if...

The restartxf flag does indeed help ... but only partially. If one analyses the previous calculation, then it appears that the calculation stopped at image 6 of time step 2: Previous calculation: $grep STRING ../5M5V2x2_test2/pd.log STRING METHOD - TIME STEP 1 STRING METHOD - CELL # 1/ 7 STRING METH...

Dear ABINIT friends,

I encounter the same problem.

What is the procedure to continue an interrupted minimum energy path calculation?

I cannot find the info in the tutorials.

Can someone help me out?

Dear ABINIT friends, All my systems, that I'm currently investigating, have S2-symmetry. The reason for this symmetry is a correction for a possible artificial uniform electric field due to periodic boundary conditions. There is an inversion centre and atoms come in twofold: original and symmetry re...

I try to perform a phonon response function calculation. I have optimised an oxygen atom adsorbed in an fcc hollow site on Pd(111). I have added ``rfphon 1`` to the original input file, that I have used for the geometry optimisation. Upon running the job, I received the following error msg: --- !ERR...

Dear ABINIT friends, I like to calculate the energy barrier of a hopping oxygen atom on a Pd(111) surface. I like to perform a minimum energy path calculation. I like to use the string method with 7 images. The initial and final image are already optimised. 13 k-points will be used for every image. ...

Dear Eric,

Thnx for the clarification. It certainly helps.

The following link explains the nomenclature of the cryptic ixc = 11 and ixc = -101130 notation:
https://docs.abinit.org/variables/basic/#ixc

I feel guilty for not checking this out before I submitted the topic.

Dear Boris, Thank you for your feedback, I appreciate this a lot. It is good to hear that one might ignore this warning. However the log file is completely flooded by this warning. It is hard to detect other warnings. It might be a solution to show only 10 warnings of this type and to summarise the ...

During the geometry optimisation, the following WARNING appears frequently: --- !WARNING src_file: mkdenpos.F90 src_line: 176 message: | Density went too small (lower than xc_denpos) at 130203 points and was set to xc_denpos = 1.00E-14. Lowest was -0.64E-04. Likely due to too low boxcut or too low e...

Dear ABINIT friends, In the log file of a geometry optimisation calculation, I noticed the following WARNING: --- !WARNING src_file: pspatm.F90 src_line: 402 message: | Pseudopotential file pspxc= -101130, not equal to input ixc= 11. These parameters must agree to get the same xc in ABINIT code as i...

Dear Eric, Thank you for the response. I really appreciate it. In the meantime, I have already changed occopt from 3 to 7. I'm not quite sure, but I have the impression that this already increased the convergence speed. In a benchmark calculation, I measured a reduction of almost half of the number ...

Dear Eric,

Did you have an overlap ratio of 0.04 % and did you set pawovlp to 5 (default value)?

ABINIT should continue calculation with this setting and measurement, to my opinion.

Dear abinit friends, Contrary to the manual (m), the default value of pawovlp is not correctly processed by abinit: If pawovlp >5, then pawovlp is correctly processed. If pawovlp <=5, then pawovlp is unexpectedly set to another value or otherwise incorrectly processed. I encountered an overlap of 0....

Dear ABINIT friends, Since a couple of months I'm using ABINIT to model chemical reactions on metal slabs. In general ABINIT works well and the calculations succeed. However in most, if not all, calculations the convergence of total energy is quite slow. I tend to build up the accuracy of my calcula...

Anyone?

Is there any news or progress related to this issue/question?

I'm going to build up a new infrastructure for modelling at VITO and I'm evaluating different codes.