I have been trying to optimize the electronic structure of the Mn2CoSn for a while. Finally, I just found the suitable parameters for a smooth calculation without errors.
But the electronic structure does not seem to converge after 500 steps. I have checked the net magnetic moment/f.u and it seems to converge after a few iterations and there is no oscilalltions on it.
Could you please shed light on this?
Best regards,
ipek
here is the last part of the magnetic moment versus step number
Dear Users,
I have been trying to optimize the electronic structure of the Mn2CoSn for a while. Finally, I just found the suitable parameters for a smooth calculation without errors.
But the electronic structure does not seem to converge after 500 steps. I have checked the net magnetic moment/f.u and it seems to converge after a few iterations and there is no oscilalltions on it.
Could you please shed light on this?
Best regards,
ipek
here is the last part of the magnetic moment versus step number
500 3.068855712
501 3.064657340
502 3.068715708
503 3.065625796
504 3.066500516
505 3.068961233
506 3.070070627
507 3.064945872
508 3.071205934
509 3.067281560
510 3.065236184
511 3.068781298
512 3.065051193
513 3.066001916
514 3.070809595
515 3.069843891
516 3.068305703
517 3.069318867
518 3.066488770
519 3.066300377
520 3.071906667
521 3.067933566
522 3.068803054
523 3.067966822
524 3.068867134
525 3.065292057
526 3.068958852
527 3.068264523
528 3.071497678
Hello Semran,
What is the content of the INFO.OUT file? Did it the SCF converge? diverge? oscillate?
Please post both the elk.in and INFO.OUT....please only the last few hundred lines of INFO.OUT if it went through 500 cycles.
Best,
RN