Dear WIEN2k developers and users,Hi!I have run a small supercell with 30 atoms using the workstation with 16 cpu and 32 GB RAM ,and everything was fine including the relaxation of the atoms without any problem ,but for huge supercell with 100 atoms ,I have submitted a job for the relaxation of the atoms in the supercell since 25 days ago and still running(the forces on the atoms are not yet converged even getting smaller and smaller ,some of the atoms have been converged for less than 1 mRy/a.u and others not ). Am I moving in the right path?The following is the procedure:1- Initialize the calculation2- run scf cycle(without optimize positions) and -fc 1 3- save_lapw initial_structure4- run scf cycle with optimization of positions as: ( run_lapw -fc 1 -cc 0.001 -ec 0.0001 with optimize position(MSR1a) and change MSR1 into MSR1a in case.inm
Everything was fine for 30 atoms supecell. For the 100 atoms supercell ,the procedure was as follows:1- Initialize the calculation2- run scf cycle(without optimze positions) and -fc 1 After this I got in cycle 4 ETEST: 19.1702556800000000 CTEST: 12.3041727 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error cp: cannot stat ‘.in.tmp’: No such file or directory To get rid of this error I have followed the procedure in the WIEN2k-FAQ: The SCF cycle fails after a few iterations as:1. remove the broyden and the scf files(rm *.broy* case.scf)2. generate a new starting density(x dstart)3.reduce the mixing parameter from 0.2 to 0.1 in case.inm and change to PRATT-mixing.4. restart the scf(run_lapw -fc -p 10) instead of 1 mRy/a.u. After 10 cycles the force is converged Finally, I have run scf cycle with optimization of positions as: ( run_lapw -fc 1 -cc 0.001 -ec 0.0001 with optimize position(MSR1a) and change MSR1 into MSR1a in case.inmThe job is still running since 25 days ago.( I have used 10 kpts in IBZ).Another job has been submitted with 6 kpts in IBZ and still running since two weeks ago..I want to make sure that I am using the correct procedure or not.Your help is highly appreciated.Thanks a lot in advance.With best regardsMohammed
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