Hello,
I'm trying to relax a supercell of Mn-doped SnS2 containing 150 atoms, it's not converging after many cycles.
Could anyone help to figure out the origin of this issue.
I would appreciate any help or comment about the input file
After 19 scf cycles the total force like this:
Total force = 0.142151 Total SCF correction = 0.000872
Total force = 0.128660 Total SCF correction = 0.000559 Total force = 0.113613 Total SCF correction = 0.000565
Total force = 0.060515 Total SCF correction = 0.001290 Total force = 0.093734 Total SCF correction = 0.000392 Total force = 0.036167 Total SCF correction = 0.000812 Total force = 0.019657 Total SCF correction = 0.000701 Total force = 0.017971 Total SCF correction = 0.000752 Total force = 0.022365 Total SCF correction = 0.000931 Total force = 0.032331 Total SCF correction = 0.001255 Total force = 0.053902 Total SCF correction = 0.001453 Total force = 0.088277 Total SCF correction = 0.000905 Total force = 0.092559 Total SCF correction = 0.000963 Total force = 0.086806 Total SCF correction = 0.001121 Total force = 0.087383 Total SCF correction = 0.000842 Total force = 0.087667 Total SCF correction = 0.001177 Total force = 0.087200 Total SCF correction = 0.001810 Total force = 0.086015 Total SCF correction = 0.001668 Total force = 0.085401 Total SCF correction = 0.001446
Input file:
&control
calculation ='relax'
restart_mode='from_scratch'
prefix = 'xxxxxx'
outdir = 'xxxxxx'
pseudo_dir = 'xxxxxxx'
nstep=200
etot_conv_thr = 1e-6
forc_conv_thr = 1e-3
verbosity = 'high'
/
&system
ibrav = 0,
nat = 150,
ntyp = 3,
ecutwfc=70
ecutrho=490
vdw_corr = 'dft-d3'
occupations='smearing',smearing='gaussian',degauss=0.02
/
&electrons
electron_maxstep=120
conv_thr=1e-6
mixing_beta = 0.2
/
&ions
/
ATOMIC_SPECIES
Sn 118.71000 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF
S 32.06600 S.pbe-n-kjpaw_psl.1.0.0.UPF
Mn 54.93804 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
ATOMIC_POSITIONS (angstrom)
Sn -0.000002146 2.132035732 7.510778427
Sn -1.846398950 5.330087662 7.510778427
Sn -3.692796230 8.528141022 7.510778427
Sn -5.539193153 11.726192474 7.510778427
Sn -7.385589600 14.924244881 7.510778427
Sn 3.692790508 2.132035732 7.510778427
Sn 1.846393824 5.330087662 7.510778427
Sn -0.000003338 8.528141022 7.510778427
Sn -1.846400261 11.726192474 7.510778427
Sn -3.692796707 14.924244881 7.510778427
Sn 7.385583401 2.132035732 7.510778427
Sn 5.539186478 5.330087662 7.510778427
Mn 3.692789555 8.528141022 7.510778427
Sn 1.846392632 11.726192474 7.510778427
Sn -0.000003815 14.924244881 7.510778427
Sn 11.078377724 2.132035732 7.510778427
Sn 9.231980324 5.330087662 7.510778427
Sn 7.385583401 8.528141022 7.510778427
Sn 5.539186478 11.726192474 7.510778427
Sn 3.692790031 14.924244881 7.510778427
Sn 14.771170616 2.132035732 7.510778427
Sn 12.924773216 5.330087662 7.510778427
Sn 11.078376770 8.528141022 7.510778427
Sn 9.231979370 11.726192474 7.510778427
Sn 7.385582924 14.924244881 7.510778427
Sn 1.846398592 1.066016316 1.502532125
Sn 0.000001669 4.264068604 1.502532125
Sn -1.846395016 7.462121010 1.502532125
Sn -3.692792416 10.660173416 1.502532125
Sn -5.539189339 13.858225822 1.502532125
Sn 5.539192200 1.066016316 1.502532125
Sn 3.692795038 4.264068604 1.502532125
Sn 1.846398354 7.462121010 1.502532125
Sn 0.000000954 10.660173416 1.502532125
Sn -1.846395969 13.858225822 1.502532125
Sn 9.231984138 1.066016316 1.502532125
Sn 7.385587692 4.264068604 1.502532125
Sn 5.539190769 7.462121010 1.502532125
Sn 3.692793369 10.660173416 1.502532125
Sn 1.846396446 13.858225822 1.502532125
Sn 12.924777985 1.066016316 1.502532125
Sn 11.078381538 4.264068604 1.502532125
Sn 9.231985092 7.462121010 1.502532125
Sn 7.385587215 10.660173416 1.502532125
Sn 5.539190292 13.858225822 1.502532125
Sn 16.617568970 1.066016316 1.502532125
Sn 14.771172523 4.264068604 1.502532125
Sn 12.924776077 7.462121010 1.502532125
Sn 11.078378677 10.660173416 1.502532125
Sn 9.231981277 13.858225822 1.502532125
S 1.846398592 1.066016316 8.990210533
S 0.000001669 4.264068604 8.990210533
S -1.846395016 7.462121010 8.990210533
S -3.692792416 10.660173416 8.990210533
S -5.539189339 13.858225822 8.990210533
S 5.539192200 1.066016316 8.990210533
S 3.692795038 4.264068604 8.990210533
S 1.846398354 7.462121010 8.990210533
S 0.000000954 10.660173416 8.990210533
S -1.846395969 13.858225822 8.990210533
S 9.231984138 1.066016316 8.990210533
S 7.385587692 4.264068604 8.990210533
S 5.539190769 7.462121010 8.990210533
S 3.692793369 10.660173416 8.990210533
S 1.846396446 13.858225822 8.990210533
S 12.924777985 1.066016316 8.990210533
S 11.078381538 4.264068604 8.990210533
S 9.231985092 7.462121010 8.990210533
S 7.385587215 10.660173416 8.990210533
S 5.539190292 13.858225822 8.990210533
S 16.617568970 1.066016316 8.990210533
S 14.771172523 4.264068604 8.990210533
S 12.924776077 7.462121010 8.990210533
S 11.078378677 10.660173416 8.990210533
S 9.231981277 13.858225822 8.990210533
S -0.000002146 2.132035732 2.981963873
S -1.846398950 5.330087662 2.981963873
S -3.692796230 8.528141022 2.981963873
S -5.539193153 11.726192474 2.981963873
S -7.385589600 14.924244881 2.981963873
S 3.692790508 2.132035732 2.981963873
S 1.846393824 5.330087662 2.981963873
S -0.000003338 8.528141022 2.981963873
S -1.846400261 11.726192474 2.981963873
S -3.692796707 14.924244881 2.981963873
S 7.385583401 2.132035732 2.981963873
S 5.539186478 5.330087662 2.981963873
S 3.692789555 8.528141022 2.981963873
S 1.846392632 11.726192474 2.981963873
S -0.000003815 14.924244881 2.981963873
S 11.078377724 2.132035732 2.981963873
S 9.231980324 5.330087662 2.981963873
S 7.385583401 8.528141022 2.981963873
S 5.539186478 11.726192474 2.981963873
S 3.692790031 14.924244881 2.981963873
S 14.771170616 2.132035732 2.981963873
S 12.924773216 5.330087662 2.981963873
S 11.078376770 8.528141022 2.981963873
S 9.231979370 11.726192474 2.981963873
S 7.385582924 14.924244881 2.981963873
S 0.000000000 0.000000000 0.021700744
S -1.846396804 3.198052168 0.021700744
S -3.692793608 6.396104336 0.021700744
S -5.539190769 9.594157219 0.021700744
S -7.385587215 12.792208672 0.021700744
S 3.692792892 0.000000000 0.021700744
S 1.846396089 3.198052168 0.021700744
S -0.000000715 6.396104336 0.021700744
S -1.846397877 9.594157219 0.021700744
S -3.692794323 12.792208672 0.021700744
S 7.385585785 0.000000000 0.021700744
S 5.539188862 3.198052168 0.021700744
S 3.692792177 6.396104336 0.021700744
S 1.846395016 9.594157219 0.021700744
S -0.000001431 12.792208672 0.021700744
S 11.078378677 0.000000000 0.021700744
S 9.231982231 3.198052168 0.021700744
S 7.385584831 6.396104336 0.021700744
S 5.539187908 9.594157219 0.021700744
S 3.692791462 12.792208672 0.021700744
S 14.771171570 0.000000000 0.021700744
S 12.924775124 3.198052168 0.021700744
S 11.078377724 6.396104336 0.021700744
S 9.231981277 9.594157219 0.021700744
S 7.385584354 12.792208672 0.021700744
S 0.000000000 0.000000000 6.029946804
S -1.846396804 3.198052168 6.029946804
S -3.692793608 6.396104336 6.029946804
S -5.539190769 9.594157219 6.029946804
S -7.385587215 12.792208672 6.029946804
S 3.692792892 0.000000000 6.029946804
S 1.846396089 3.198052168 6.029946804
S -0.000000715 6.396104336 6.029946804
S -1.846397877 9.594157219 6.029946804
S -3.692794323 12.792208672 6.029946804
S 7.385585785 0.000000000 6.029946804
S 5.539188862 3.198052168 6.029946804
S 3.692792177 6.396104336 6.029946804
S 1.846395016 9.594157219 6.029946804
S -0.000001431 12.792208672 6.029946804
S 11.078378677 0.000000000 6.029946804
S 9.231982231 3.198052168 6.029946804
S 7.385584831 6.396104336 6.029946804
S 5.539187908 9.594157219 6.029946804
S 3.692791462 12.792208672 6.029946804
S 14.771171570 0.000000000 6.029946804
S 12.924775124 3.198052168 6.029946804
S 11.078377724 6.396104336 6.029946804
S 9.231981277 9.594157219 6.029946804
S 7.385584354 12.792208672 6.029946804
CELL_PARAMETERS (angstrom)
18.4639644623 0.0000000000 0.0000000000
-9.2319843604 15.9902610496 0.0000000000
0.0000000000 0.0000000000 12.0164928436
K_POINTS (automatic)
2 2 4 0 0 0
Thank you
Houcine BOUZID Sungkyunkwan Universit Korea. ![]() | 