[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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