Search found 7 matches

by luca
21 Aug 2016, 19:20
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 41279

Re: Problems converging TDDFT calculations

The SCF convergence was another issue, that we tried to solve previously. The choice of .ARH DAVID .CONVDYN STANDARD is the one that ensures we always get an SCF to converge, even if slowly. We found it after many try and errors. However, it may very well be that it is insufficient. I will try one t...
by luca
19 Aug 2016, 14:35
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 41279

Re: Problems converging TDDFT calculations

Hi Pete, Thanks for your reply. We are producing a huge number of structures, and only a limited set of them shows this strange behavior. It would seem very un-physical if there was a "Nature" cause behind. One never knows, obviously, but ... in this case I'm pretty sure there is something else. We ...
by luca
19 Aug 2016, 10:41
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 41279

Re: Problems converging TDDFT calculations

Dear LSDalton forum, we are still having some difficulties with our TD-DFT calculations. While doing a geometry scan, that is moving one or very few atoms very very little at a time, we often encounters geometries where nothing works out as in those surrounding, creating strange and unexpected artif...
by luca
13 Mar 2014, 14:24
Forum: Installing Dalton
Topic: Problems with parallel Dalton and DFT
Replies: 8
Views: 13414

Re: Problems with parallel Dalton and DFT

No problem and no hurry. I'll try and compile also a 32bit version of openmpi.
Best!
/Luca
by luca
13 Mar 2014, 10:55
Forum: Installing Dalton
Topic: Problems with parallel Dalton and DFT
Replies: 8
Views: 13414

Re: Problems with parallel Dalton and DFT

Hi Radovan,
I tried to compile Dalton in parallel but without --int64. Unfortunately I receive the same error as before. However, I did not change the OpenMPI libraries, which are still compiled with 64bit integers.
/Luca
by luca
12 Mar 2014, 10:52
Forum: Installing Dalton
Topic: Problems with parallel Dalton and DFT
Replies: 8
Views: 13414

Re: Problems with parallel Dalton and DFT

Hi Radovan,
Unfortunately yes, we would like to have 64bit integers. Is there any keyword I can add to setup in order to have a more complete error output or any way to increase the print level?
Thanks!
/Luca
by luca
11 Mar 2014, 14:02
Forum: Installing Dalton
Topic: Problems with parallel Dalton and DFT
Replies: 8
Views: 13414

Problems with parallel Dalton and DFT

Dear Dalton, I receive an error whenever I try to run any DFT calculation in parallel. Let me give you the details of my installation. Dalton 2013.2 Intel compilers + MKL vers. 13.0.1.117 Open MPI vers. 1.6.5 cmake vers 2.8.9 Dalton was compiled using: ./setup --mpi --mkl=parallel --int64 --fc=mpif9...