[Wien] supercell with 100 atoms

[Mohammed Abujafar]

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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