[Pw_forum] Not Convergent DFT+U

[Iwan Darmadi]

Dear all,


I tried to do DFT+U calculation on Ti-doped ZnO system. After 100 iterations, the calculation still didn't converge.

I also have tried to increase my ecut_wfc, ecut_rho and k_points, but nothing change.


Could anyone give me advice to solve this problem ?


I attach my input file below.

Best regards,

ID.


***

Iwan Darmadi
 Undergrad.Student - Department of Physics

 Universitas Indonesia
-------------------------------------------
&CONTROL

calculation = 'scf' ,
restart_mode = 'restart' ,
outdir = '/home/iwand_temp2/' ,
pseudo_dir = '/home/espresso-5.0/pseudo1/' ,
prefix = 'M1U' ,
wf_collect = .true.,
disk_io = 'high', 

/
&SYSTEM
ibrav = 4,
A = 6.4010 ,
C = 10.4 ,
nat = 32,
ntyp = 3,
ecutwfc = 50. ,
ecutrho = 450. ,
occupations = 'smearing',
smearing = 'mp',
degauss = 0.02,
lda_plus_u = .true.,
Hubbard_U(1) = 5.0 ,
Hubbard_U(2) = 1.0d-10 ,
Hubbard_U(3) = 3.0,

/
&ELECTRONS
conv_thr = 1.d-4 ,
mixing_beta = 3.d-01,

/
ATOMIC_SPECIES
Zn   65.40000  Zn.pbe-van.UPF
O   16.00000  O.pbe-van_ak.UPF 
Ti   48.0      Ti.pbe-sp-van_ak.UPF

ATOMIC_POSITIONS angstrom
O   -1.6002500000    2.7717143050    0.0000000000
Zn   -1.6002500000    2.7717143050    1.9576958400
O   -0.0000000110    1.8478095380    2.5813500000
Zn   -0.0000000110    1.8478095380    4.5390458400
O   -1.6002500000    2.7717143050    5.1627000000
Zn   -1.6002500000    2.7717143050    7.1203958400
O   -0.0000000110    1.8478095380    7.7440500000
Zn   -0.0000000110    1.8478095380    9.7017458400
O   -3.2005000000    5.5434286100    0.0000000000
Zn   -3.2005000000    5.5434286100    1.9576958400
O   -1.6002500110    4.6195238430    2.5813500000
Zn   -1.6002500110    4.6195238430    4.5390458400
O   -3.2005000000    5.5434286100    5.1627000000
Zn   -3.2005000000    5.5434286100    7.1203958400
O   -1.6002500110    4.6195238430    7.7440500000
Zn   -1.6002500110    4.6195238430    9.7017458400
O    1.6002500000    2.7717143050    0.0000000000
Zn    1.6002500000    2.7717143050    1.9576958400
O    3.2004999890    1.8478095380    2.5813500000
Zn    3.2004999890    1.8478095380    4.5390458400
O    1.6002500000    2.7717143050    5.1627000000
Ti    1.6002500000    2.7717143050    7.1203958400
O    3.2004999890    1.8478095380    7.7440500000
Zn    3.2004999890    1.8478095380    9.7017458400
O    0.0000000000    5.5434286100    0.0000000000
Zn    0.0000000000    5.5434286100    1.9576958400
O    1.6002499890    4.6195238430    2.5813500000
Zn    1.6002499890    4.6195238430    4.5390458400
O    0.0000000000    5.5434286100    5.1627000000
Zn    0.0000000000    5.5434286100    7.1203958400
O    1.6002499890    4.6195238430    7.7440500000
Zn    1.6002499890    4.6195238430    9.7017458400

K_POINTS automatic 
4 4 3   0 0 0 
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