Dear all
I am running a slab surface for Ni5P4 but it is not converging even after 106
iterations.Please review my input file shown below:, and tell me what is wrong
with it
&CONTROL calculation = "relax" prefix = '001_P_slab' outdir =
'./outdir' pseudo_dir = '/home/QE-test/pseudo/' restart_mode =
'from_scratch' forc_conv_thr = 1.0e-03 etot_conv_thr = 1e-04 nstep
= 200 tefield = .TRUE dipfield = .TRUE/
&SYSTEM ibrav = 0 ecutrho = 150 ecutwfc
= 30 nat = 108 ntyp = 2
occupations='smearing',smearing='gaussian',degauss=0.005 vdw_corr = 'DFT-D2'
edir = 3 , emaxpos =0.6872, eopreg = 0.08 , eamp = 0.001, nspin = 2
starting_magnetization(1)= 0.1 starting_magnetization(2)= 0.12/&ELECTRONS
conv_thr = 1e-06 electron_maxstep = 200 mixing_beta = 0.3
/
&IONS/
K_POINTS {automatic}3 3 1 0 0 1
ATOMIC_SPECIESNi 58.69340 Ni.pbe-n-rrkjus_psl.0.1.UPFP 30.97376
P.pbe-n-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS {angstrom} 11.765383541833 0.0000000000
0.0000000000 -5.88269177091652 10.1891210324947 0.0000000000
0.0000000000 0.0000000000 30.9938690567585
ATOMIC_POSITIONS {angstrom}Ni 3.161064423101993 1.317623168185447
0.978894100813777 Ni 2.721627347814529 2.078750509312804 6.475828629193028
Ni 2.721627347814529 4.713996845683698 6.475828629193028 Ni
0.439437075287465 3.396373677498250 6.475828629193028 Ni 5.443254695629057
0.000000000000001 0.978894100813777 Ni -2.721627347814530
8.871497864309303 0.978894100813777 Ni 3.161064423101991 8.110370523181949
0.978894100813777 Ni -2.721627347814528 4.713996845683694
0.978894100813777 Ni 2.721627347814528 8.871497864309305 6.475828629193028
Ni -3.161064423101993 5.475124186811053 6.475828629193028 Ni
8.604319118731052 1.317623168185449 6.475828629193028 Ni -3.161064423101992
8.110370523181945 6.475828629193028 Ni 6.322128846203986
0.000000000000002 6.475828629193028 Ni 6.322128846203989 6.792747354996501
6.475828629193028 Ni 5.443254695629061 6.792747354996501 0.978894100813777
Ni -0.439437075287463 3.396373677498250 0.978894100813777 Ni
3.161064423101993 5.475124186811055 0.978894100813777 Ni 9.043756194018519
2.078750509312805 0.978894100813777 Ni 1.221011503971433 4.677893393491889
2.606426475976306 Ni -1.221011503971435 8.907601316501113
8.103361004355556 Ni 4.661680266945089 1.281519715993642 8.103361004355556
Ni 2.442023007942866 0.000000000000001 8.103361004355556 Ni
3.440668762973656 3.396373677498250 2.606426475976306 Ni 1.221011503971433
2.114853961504610 2.606426475976306 Ni 7.103703274887954 1.281519715993641
2.606426475976306 Ni -4.661680266945087 8.074267070990137
2.606426475976306 Ni 4.661680266945087 5.511227639002864 8.103361004355556
Ni -1.221011503971433 2.114853961504610 8.103361004355556 Ni
4.661680266945087 8.074267070990143 8.103361004355556 Ni -1.221011503971432
4.677893393491891 8.103361004355556 Ni 2.442023007942868
6.792747354996500 8.103361004355556 Ni 8.324714778859390 3.396373677498252
8.103361004355556 Ni 9.323360533890177 0.000000000000002 2.606426475976306
Ni -2.442023007942864 6.792747354996498 2.606426475976306 Ni
1.221011503971433 8.907601316501113 2.606426475976306 Ni 7.103703274887957
5.511227639002861 2.606426475976306 Ni 3.178594844579324 1.287259587508613
4.171953429658716 Ni 2.704096926337197 2.109114089989639
9.668887958037967 Ni 2.704096926337198 4.683633265006863 9.668887958037967
Ni 0.474497918242127 3.396373677498250 9.668887958037967 Ni
5.408193852674395 0.000000000000001 4.171953429658716 Ni -2.704096926337197
8.901861444986137 4.171953429658716 Ni 3.178594844579324
8.080006942505111 4.171953429658716 Ni -2.704096926337197 4.683633265006860
4.171953429658716 Ni 2.704096926337196 8.901861444986141
9.668887958037967 Ni -3.178594844579325 5.505487767487888 9.668887958037967
Ni 8.586788697253718 1.287259587508615 9.668887958037967 Ni
-3.178594844579323 8.080006942505111 9.668887958037967 Ni 6.357189689158648
0.000000000000002 9.668887958037967 Ni 6.357189689158651
6.792747354996501 9.668887958037967 Ni 5.408193852674395 6.792747354996501
4.171953429658716 Ni -0.474497918242125 3.396373677498250
4.171953429658716 Ni 3.178594844579324 5.505487767487889 4.171953429658716
Ni 9.061286615495845 2.109114089989639 4.171953429658716 Ni
0.000000000000000 0.000000000000000 2.207678845287675 Ni 0.000000000000000
0.000000000000000 7.704613373666925 Ni 0.000000000000000 6.792747354996499
2.207678845287675 Ni 5.882691770916521 3.396373677498251
2.207678845287675 Ni 0.000000000000000 6.792747354996499 7.704613373666925
Ni 5.882691770916521 3.396373677498251 7.704613373666925 P
-1.069002748610952 8.644314429021447 2.546839705688675 P 1.069002748610949
4.941180280971555 8.043774234067923 P 1.069002748610950
1.851567074024946 8.043774234067923 P 3.744686273694621 3.396373677498250
8.043774234067923 P 2.138005497221900 0.000000000000001 2.546839705688675
P 4.813689022305572 1.544806603473305 2.546839705688675 P
4.813689022305571 5.247940751523198 2.546839705688675 P -1.069002748610950
1.851567074024944 2.546839705688675 P 6.951694519527472 1.544806603473307
8.043774234067923 P -4.813689022305571 8.337553958469803
8.043774234067923 P 1.069002748610949 8.644314429021447 8.043774234067923
P 6.951694519527472 5.247940751523197 8.043774234067923 P
9.627378044611143 0.000000000000002 8.043774234067923 P -2.138005497221899
6.792747354996499 8.043774234067923 P 2.138005497221902 6.792747354996500
2.546839705688675 P 8.020697268138422 3.396373677498252
2.546839705688675 P 4.813689022305573 8.337553958469806 2.546839705688675
P -1.069002748610949 4.941180280971554 2.546839705688675 P
1.049001596589834 4.975823292482037 4.865776505830745 P -1.049001596589835
8.609671417510965 10.362711034209996 P 4.833690174326688 1.579449614983787
10.362711034209996 P 2.098003193179669 0.000000000000001
10.362711034209996 P 3.784688577736853 3.396373677498250 4.865776505830745
P 1.049001596589834 1.816924062514464 4.865776505830745 P
6.931693367506355 1.579449614983789 4.865776505830745 P -4.833690174326687
8.372196969980285 4.865776505830745 P 4.833690174326687 5.213297740012716
10.362711034209996 P -1.049001596589833 1.816924062514462
10.362711034209996 P 4.833690174326687 8.372196969980289 10.362711034209996
P -1.049001596589834 4.975823292482035 10.362711034209996 P
2.098003193179670 6.792747354996500 10.362711034209996 P 7.980694964096191
3.396373677498252 10.362711034209996 P 9.667380348653376 0.000000000000002
4.865776505830745 P -2.098003193179669 6.792747354996499
4.865776505830745 P 1.049001596589834 8.609671417510967 4.865776505830745
P 6.931693367506357 5.213297740012715 4.865776505830745 P
0.000000000000000 0.000000000000000 0.000000000000000 P 0.000000000000000
0.000000000000000 5.496934528379251 P 0.000000000000000 6.792747354996499
0.000000000000000 P 5.882691770916521 3.396373677498251
0.000000000000000 P 0.000000000000000 6.792747354996499 5.496934528379251
P 5.882691770916521 3.396373677498251 5.496934528379251 P
1.960897256972174 3.396373677498250 0.652046373756347 P 3.921794513944348
0.000000000000001 6.148980902135598 P 7.843589027888695 0.000000000000002
0.652046373756347 P -3.921794513944346 6.792747354996498
0.652046373756347 P 3.921794513944348 6.792747354996500 6.148980902135598
P -1.960897256972173 3.396373677498249 6.148980902135598
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