[QE-users] Slab doesn't converge
Omer Mutasim
omermutasim at ymail.com
Sat Aug 15 16:34:27 CEST 2020
Dear AllI'm attempting to calculate the adsorption energy Sulfur (Monolayer coverage= 0.444) in 4-layer slab of Ni2P(001).The clean surface of Ni2P(001)(without Sulfur adsorbate) is converging well, but my problem is that the complex system (Sulfur + slab)is not converging even after 200 step. I've visualized the system in XcrysDen , and every thing looks fine.Is there any distance regulation for placing multiple adsorbate atoms in the surface ?Please help me , what is wrong with my input file shown below ?
Input file:
&CONTROL
calculation = "relax"
prefix = 'ML=0.444'
outdir = './outdir'
pseudo_dir = ''
restart_mode = 'from_scratch'
forc_conv_thr = 1.00000e-04
nstep = 200
tprnfor = .TRUE.
tstress = .TRUE.
/
&SYSTEM
ibrav = 0
ecutrho = 250
ecutwfc = 25
nat = 76
ntyp = 3
occupations='smearing',smearing='fermi-dirac',degauss=0.002
input_dft = "vdw-df"
vdw_corr = 'grimme-d2'
!nspin = 2
!tot_magnetization = 0
/
&ELECTRONS
conv_thr = 2.00000e-05
electron_maxstep = 200
mixing_beta = 0.7
/
&IONS
ion_dynamics='bfgs'
/
K_POINTS {automatic}
5 5 1 1 1 0
ATOMIC_SPECIES
Ni 58.69340 Ni.pbe-n-rrkjus_psl.0.1.UPF
P 30.97376 P.pbe-n-rrkjus_psl.1.0.0.UPF
S 32.065 S.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
S 2.832675042 4.906337849 6.314453602
S 1.7301191591 2.9966559176 6.314453602
S -1.1040486364 7.9046897555 6.314453602
S 7.3976857182 2.9962122819 6.314453602
S 4.5628676678 7.9031198436 6.314453602
Ni 2.272856395 0.000000000 1.604817867
Ni 2.272856395 0.000000000 4.814453602
Ni -0.559819954 4.906337849 1.604817867
Ni -0.559819954 4.906337849 4.814453602
Ni 7.938207617 0.000000000 1.604817867
Ni 7.938207617 0.000000000 4.814453602
Ni 5.105531268 4.906337849 1.604817867
Ni 5.105531268 4.906337849 4.814453602
Ni 1.696246347 2.937986477 1.604817867
Ni 1.696246347 2.937986477 4.814453602
Ni -1.136429833 7.844324033 1.604817867
Ni -1.136429833 7.844324033 4.814453602
Ni 7.361598075 2.937986477 1.604817867
Ni 7.361598075 2.937986477 4.814453602
Ni 4.528921896 7.844324033 1.604817867
Ni 4.528921896 7.844324033 4.814453602
Ni -1.136428713 1.968351665 1.604817867
Ni -1.136428713 1.968351665 4.814453602
Ni -3.969105062 6.874689513 1.604817867
Ni -3.969105062 6.874689513 4.814453602
Ni 4.528922678 1.968351665 1.604817867
Ni 4.528922678 1.968351665 4.814453602
Ni 1.696246329 6.874689513 1.604817867
Ni 1.696246329 6.874689513 4.814453602
Ni -2.095321633 3.629202410 0.000000000 0 0 0
Ni -2.095321633 3.629202410 3.209635735
Ni -4.927997813 8.535539966 0.000000000 0 0 0
Ni -4.927997813 8.535539966 3.209635735
Ni 3.570029758 3.629202410 0.000000000 0 0 0
Ni 3.570029758 3.629202410 3.209635735
Ni 0.737353578 8.535539966 0.000000000 0 0 0
Ni 0.737353578 8.535539966 3.209635735
Ni 0.737354798 1.277135585 0.000000000 0 0 0
Ni 0.737354798 1.277135585 3.209635735
Ni -2.095321635 6.183473580 0.000000000 0 0 0
Ni -2.095321635 6.183473580 3.209635735
Ni 6.402706020 1.277135585 0.000000000 0 0 0
Ni 6.402706020 1.277135585 3.209635735
Ni 3.570029587 6.183473580 0.000000000 0 0 0
Ni 3.570029587 6.183473580 3.209635735
Ni 4.190642299 0.000000000 0.000000000 0 0 0
Ni 4.190642299 0.000000000 3.209635735
Ni 1.357965950 4.906337849 0.000000000 0 0 0
Ni 1.357965950 4.906337849 3.209635735
Ni 9.855993352 0.000000000 0.000000000 0 0 0
Ni 9.855993352 0.000000000 3.209635735
Ni 7.023317003 4.906337849 0.000000000 0 0 0
Ni 7.023317003 4.906337849 3.209635735
P 0.000000000 0.000000000 1.604817867
P 0.000000000 0.000000000 4.814453602
P -2.832676349 4.906337849 1.604817867
P -2.832676349 4.906337849 4.814453602
P 5.665351391 0.000000000 1.604817867
P 5.665351391 0.000000000 4.814453602
P 2.832675042 4.906337849 1.604817867
P 2.832675042 4.906337849 4.814453602
P 2.832678179 1.635444390 0.000000000 0 0 0
P 2.832678179 1.635444390 3.209635735
P 0.000001830 6.541782239 0.000000000 0 0 0
P 0.000001830 6.541782239 3.209635735
P 8.498029570 1.635444390 0.000000000 0 0 0
P 8.498029570 1.635444390 3.209635735
P 5.665353221 6.541782239 0.000000000 0 0 0
P 5.665353221 6.541782239 3.209635735
P -0.000003306 3.270893459 0.000000000 0 0 0
P -0.000003306 3.270893459 3.209635735
P -2.832679655 8.177231307 0.000000000 0 0 0
P -2.832679655 8.177231307 3.209635735
P 5.665348254 3.270893459 0.000000000 0 0 0
P 5.665348254 3.270893459 3.209635735
P 2.832671905 8.177231307 0.000000000 0 0 0
P 2.832671905 8.177231307 3.209635735
CELL_PARAMETERS {angstrom}
11.3307027817 0.0000000000 0.0000000000
-5.6653526975 9.8126756973 0.0000000000
0.0000000000 0.0000000000 17.4192714691
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