[QE-users] Prussian blue analogue slab cannot converge
LEUNG Clarence
liangxy123 at hotmail.com
Sat Sep 26 12:09:06 CEST 2020
Dear QE users,
When I run vc-relax of Prussian blue analogue unitcell, it can converge very well and get good lattice parameter close to experiment.
However, when I run 001 slab with the same computational setting, it can not converge and the estimated scf accuracy is more than 500.
The structure of slab and the input file are as follows:
[cid:36fc2216-3a25-4d5e-8f6b-33e97bc71e90][cid:2489ea40-b68f-43a8-9f28-094b93a7be45]
&CONTROL
nstep = 200 ,
wf_collect = .true. ,
verbosity='low',
max_seconds = 320000 ,
etot_conv_thr = 3.5D-6 ,
forc_conv_thr = 4.0D-4 ,
/
&SYSTEM
ibrav=6,
celldm(1)=18.9046311775d0, celldm(3)=2.4990253801d0,
nat=78,
ntyp=4,
ecutwfc=75,
ecutrho=500,
input_dft='PBE',
occupations='smearing',
smearing = 'gaussian' ,
degauss = 0.01 ,
nspin = 2 ,
starting_magnetization(1) = 0.5 ,
vdw_corr = 'DFT-D3' ,
lda_plus_u = .true. ,
Hubbard_U(2) = 6.0 ,
Hubbard_U(4) = 4.0 ,
/
&ELECTRONS
conv_thr=1d-06,
mixing_beta=0.3d0,
mixing_mode ='local-TF',
electron_maxstep = 200 ,
scf_must_converge = .false. ,
/
ATOMIC_SPECIES
C 12.010700d0 C.pbe-n-kjpaw_psl.1.0.0.UPF
Fe 55.845000d0 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
N 14.006700d0 N.pbe-n-kjpaw_psl.0.1.UPF
Ni 58.693400d0 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
K_POINTS {automatic}
1 1 1 0 0 0
ATOMIC_POSITIONS {crystal}
N 0.3044384514d0 0.0008445405d0 0.1997401336d0 0 0 0
N 0.4991552556d0 0.1955612427d0 0.1997401336d0 0 0 0
N 0.0008445405d0 0.3044384514d0 0.1997401336d0 0 0 0
N 0.1955612427d0 0.4991552556d0 0.1997401336d0 0 0 0
C 0.1883763778d0 0.0005237722d0 0.1998684910d0 0 0 0
C 0.0005237722d0 0.1883763778d0 0.1998684910d0 0 0 0
C 0.4994760240d0 0.3116234184d0 0.1998684910d0 0 0 0
C 0.3116234184d0 0.4994760240d0 0.1998684910d0 0 0 0
Ni 0.0000000000d0 0.0000000000d0 0.2000780816d0 0 0 0
Fe 0.4999997961d0 0.0000000000d0 0.2000780816d0 0 0 0
Fe 0.0000000000d0 0.4999997961d0 0.2000780816d0 0 0 0
Ni 0.4999997961d0 0.4999997961d0 0.2000780816d0 0 0 0
C 0.6883765817d0 0.5005235682d0 0.2002876721d0 0 0 0
C 0.5005235682d0 0.6883765817d0 0.2002876721d0 0 0 0
C 0.9994761259d0 0.8116235203d0 0.2002876721d0 0 0 0
C 0.8116235203d0 0.9994761259d0 0.2002876721d0 0 0 0
N 0.8044386554d0 0.5008443366d0 0.2004160295d0 0 0 0
N 0.9991553575d0 0.6955614466d0 0.2004160295d0 0 0 0
N 0.5008443366d0 0.8044386554d0 0.2004160295d0 0 0 0
N 0.6955614466d0 0.9991553575d0 0.2004160295d0 0 0 0
C 0.5005235682d0 0.5005235682d0 0.2754580194d0
C 0.9994761259d0 0.9994761259d0 0.2754580194d0
N 0.9991553575d0 0.5008443366d0 0.2783331270d0
N 0.5008443366d0 0.9991553575d0 0.2783331270d0
Ni 0.7500001020d0 0.7500001020d0 0.3001170408d0
N 0.5008443366d0 0.5008443366d0 0.3219009954d0
N 0.9991553575d0 0.9991553575d0 0.3219009954d0
C 0.9994761259d0 0.5005235682d0 0.3247760622d0
C 0.5005235682d0 0.9994761259d0 0.3247760622d0
N 0.6955614466d0 0.5008443366d0 0.3998180521d0
N 0.5008443366d0 0.6955614466d0 0.3998180521d0
N 0.9991553575d0 0.8044386554d0 0.3998180521d0
N 0.8044386554d0 0.9991553575d0 0.3998180521d0
C 0.8116235203d0 0.5005235682d0 0.3999464094d0
C 0.9994761259d0 0.6883765817d0 0.3999464094d0
C 0.5005235682d0 0.8116235203d0 0.3999464094d0
C 0.6883765817d0 0.9994761259d0 0.3999464094d0
Fe 0.0000000000d0 0.0000000000d0 0.4001560000d0
Ni 0.4999997961d0 0.0000000000d0 0.4001560000d0
Ni 0.0000000000d0 0.4999997961d0 0.4001560000d0
Fe 0.4999997961d0 0.4999997961d0 0.4001560000d0
C 0.3116234184d0 0.0005237722d0 0.4003656314d0
C 0.4994760240d0 0.1883763778d0 0.4003656314d0
C 0.0005237722d0 0.3116234184d0 0.4003656314d0
C 0.1883763778d0 0.4994760240d0 0.4003656314d0
N 0.1955612427d0 0.0008445405d0 0.4004939888d0
N 0.0008445405d0 0.1955612427d0 0.4004939888d0
N 0.4991552556d0 0.3044384514d0 0.4004939888d0
N 0.3044384514d0 0.4991552556d0 0.4004939888d0
C 0.4994760240d0 0.0005237722d0 0.4755359786d0
C 0.0005237722d0 0.4994760240d0 0.4755359786d0
N 0.0008445405d0 0.0008445405d0 0.4784110454d0
N 0.4991552556d0 0.4991552556d0 0.4784110454d0
Ni 0.2499998981d0 0.2499998981d0 0.5001949592d0
N 0.4991552556d0 0.0008445405d0 0.5219789138d0
N 0.0008445405d0 0.4991552556d0 0.5219789138d0
C 0.0005237722d0 0.0005237722d0 0.5248539806d0
C 0.4994760240d0 0.4994760240d0 0.5248539806d0
N 0.3044384514d0 0.0008445405d0 0.5998961336d0
N 0.4991552556d0 0.1955612427d0 0.5998961336d0
N 0.0008445405d0 0.3044384514d0 0.5998961336d0
N 0.1955612427d0 0.4991552556d0 0.5998961336d0
C 0.1883763778d0 0.0005237722d0 0.6000244910d0
C 0.0005237722d0 0.1883763778d0 0.6000244910d0
C 0.4994760240d0 0.3116234184d0 0.6000244910d0
C 0.3116234184d0 0.4994760240d0 0.6000244910d0
Ni 0.0000000000d0 0.0000000000d0 0.6002340816d0
Fe 0.4999997961d0 0.0000000000d0 0.6002340816d0
Fe 0.0000000000d0 0.4999997961d0 0.6002340816d0
Ni 0.4999997961d0 0.4999997961d0 0.6002340816d0
C 0.6883765817d0 0.5005235682d0 0.6004436721d0
C 0.5005235682d0 0.6883765817d0 0.6004436721d0
C 0.9994761259d0 0.8116235203d0 0.6004436721d0
C 0.8116235203d0 0.9994761259d0 0.6004436721d0
N 0.8044386554d0 0.5008443366d0 0.6005720295d0
N 0.9991553575d0 0.6955614466d0 0.6005720295d0
N 0.5008443366d0 0.8044386554d0 0.6005720295d0
N 0.6955614466d0 0.9991553575d0 0.6005720295d0
Many thanks,
LIANG Xiongyi
City University of Hong Kong
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