[Pw_forum] supercell

[ashkan shekaari]

dear users

i wanna make a defect in mos2 monolayer .

the supercell has 48 atoms : 16 Mo and 32 S .

i substituted a Pb instead of a Mo atom : 15 Mo , 1 Pb , 32 S .

i ran the program with 2 cores

but the calculation does not enter in self consistent cycles and
terminated without

any error .

 i just have at the end of output  file :

           " 2 total processes killed (some possibly by mpirun during cleanup)"

and at the terminal :

"mpirun noticed that process rank 0 with PID 3475 on node nano exited
on signal 9 (Killed)"

what is this ?

input file goes here :

&control
 calculation = 'scf'
 prefix='msc',
 tstress = .true.
 tprnfor = .true.
 pseudo_dir = '/home/nano/pseudo/',
 outdir='./'
 verbosity = 'high'
/

&system
 ibrav = 0,
 celldm(1) = 5.986,
 nat = 48,
 ntyp = 3,
 ecutwfc = 40.0,
 ecutrho = 150.0,
 occupations = 'smearing'
 smearing = 'm-p'
 degauss = 0.01
/

&electrons
 mixing_beta = 0.7
 conv_thr = 1.0d-7
/

ATOMIC_SPECIES
Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF
S  16.0 S.pbe-n-rrkjus_psl.0.1.UPF
Pb 82.0 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF

CELL_PARAMETERS {alat}
   4.000000000   0.000000000   0.000000000
   0.000000000   4.000000000   0.000000000
   0.000000000   0.000000000   4.600000000

ATOMIC_POSITIONS {alat}
Mo       0.000000000  -0.051917165   0.000000000
Mo       1.000000000  -0.051917165   0.000000000
Mo       2.000000000  -0.051917165   0.000000000
Mo       3.000000000  -0.051917165   0.000000000
Mo       2.500000000   0.814108239   0.000000000
Mo       1.500000000   0.814108239   0.000000000
Mo       0.500000000   0.814108239   0.000000000
Mo      -0.500000000   0.814108239   0.000000000
Pb       0.000000000   1.680133643   0.000000000
Mo       1.000000000   1.680133643   0.000000000
Mo       2.000000000   1.680133643   0.000000000
Mo       1.500000000   2.546159047   0.000000000
Mo       0.500000000   2.546159047   0.000000000
Mo      -0.500000000   2.546159047   0.000000000
Mo      -1.500000000   2.546159047   0.000000000
Mo      -1.000000000   1.680133643   0.000000000
S        3.000000000   0.529246928   0.493323246
S        3.000000000   0.529246928  -0.493323246
S        2.000000000   0.529246928   0.493323246
S        2.000000000   0.529246928  -0.493323246
S        1.000000000   0.529246928   0.493323246
S        1.000000000   0.529246928  -0.493323246
S        0.000000000   0.529246928   0.493323246
S        0.000000000   0.529246928  -0.493323246
S       -0.500000000   1.395272332  -0.493323246
S       -0.500000000   1.395272332   0.493323246
S        0.500000000   1.395272332  -0.493323246
S        0.500000000   1.395272332   0.493323246
S        1.500000000   1.395272332  -0.493323246
S        1.500000000   1.395272332   0.493323246
S        2.500000000   1.395272332  -0.493323246
S        2.500000000   1.395272332   0.493323246
S        2.000000000   2.261297736   0.493323246
S        2.000000000   2.261297736  -0.493323246
S        1.000000000   2.261297736   0.493323246
S        1.000000000   2.261297736  -0.493323246
S        0.000000000   2.261297736   0.493323246
S        0.000000000   2.261297736  -0.493323246
S       -1.000000000   2.261297736   0.493323246
S       -1.000000000   2.261297736  -0.493323246
S       -1.500000000   3.127323139  -0.493323246
S       -1.500000000   3.127323139   0.493323246
S       -0.500000000   3.127323139  -0.493323246
S       -0.500000000   3.127323139   0.493323246
S        0.500000000   3.127323139  -0.493323246
S        0.500000000   3.127323139   0.493323246
S        1.500000000   3.127323139   0.493323246
S        1.500000000   3.127323139  -0.493323246
K_POINTS {automatic}
4 4 4 0 0 0




-- 
Best wishes
Ashkan Shekaari