[QE-users] Covergence problem with different size of cell
Jiawei Zhao
351207763 at qq.com
Mon Dec 13 14:47:02 CET 2021
Dear QE expert/user/developer,
I am trying to relax some structures of rocksalt structure high entropy carbides. Convergence test was done and the it works fine for single cell (all of 9 types of carbides) and some super cell calculation (up to 60 atoms,6 type of atoms include C). However when I try to do a supercell consist of 96 atoms, 10 types atoms for vc-relaxation, pw.x seems struggling to achieve convergence as it gives a few hundred Ry of scf accuracy after ~40 iterations. The input file is given below.
Any comment is welcome and appreciated.
Best regards,
Jiawei Zhao
//-----------------------------------------------------------
Start of the in file
&CONTROL
calculation = "vc-relax",
prefix = "HEC_9A",
restart_mode = 'from_scratch',
pseudo_dir = "./pseudo",
outdir = "./tempdir",
tstress = ture
/
&SYSTEM
ibrav = 0,
nat = 96,
ntyp = 10,
ecutwfc = 120,
ecutrho = 900,
occupations = 'smearing',
smearing = 'gauss',
degauss = 1.D-3,
/
&ELECTRONS
electron_maxstep = 200
conv_thr = 1.D-8,
mixing_beta = 0.5,
startingwfc = 'atomic'
/
&IONS
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
press_conv_thr = 0.1
/
CELL_PARAMETERS angstrom
12.4600687027 0 0
0 12.4600715637 0
0 0 18.6901073456
ATOMIC_SPECIES
C 12.001 C.pbe-n-kjpaw_psl.1.0.0.UPF
Ti 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
Zr 91.224 Zr.pbe-spn-kjpaw_psl.1.0.0.UPF
Hf 178.49 Hf.pbe-spn-kjpaw_psl.1.0.0.UPF
V 50.9415 V.pbe-spnl-kjpaw_psl.1.0.0.UPF
Nb 180.947 Nb.pbe-spn-kjpaw_psl.1.0.0.UPF
Ta 51.9961 Ta.pbe-spn-kjpaw_psl.1.0.0.UPF
Cr 51.9961 Cr.pbe-spn-kjpaw_psl.1.0.0.UPF
Mo 95.95 Mo.pbe-spn-kjpaw_psl.1.0.0.UPF
W 183.84 W.pbe-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Ti 0.250000013 0.250000009 0.333333333
Ti 0.249999994 0.499999985 0.5
Ti 0 0.249999994 0.833333333
Ti 0.750000009 0 0.833333333
Ti 0.750000056 0.75 0
Ta 0.250000006 0.74999999 0.333333333
Ta 0 0.250000004 0.5
Ta 0.249999987 0.499999995 0.166666667
Ta 0 0.750000033 0.166666667
Ta 0.750000033 0 0.166666667
Ta 0.500000012 0.5 0
Nb 0.250000002 0 0.5
Nb 0 0 0.333333333
Nb 0 0.49999999 0.333333333
Nb 0 0.750000013 0.833333333
Nb 0.749999956 0.499999985 0.5
Nb 0.750000033 0.74999998 0.666666667
Nb 0.500000027 0.500000018 0.666666667
Hf 0.250000002 0.249999999 0.666666667
Hf 0.250000002 0.500000013 0.833333333
Cr 0.750000033 0.250000009 0.333333333
Cr 0.250000009 0 0.833333333
Cr 0.249999998 0.75 0
Cr 0.249999994 0 0.166666667
Cr 0 0.500000018 0.666666667
Mo 0.249999994 0.74999998 0.666666667
Mo 0 0.750000023 0.5
Mo 0.750000006 0.25 0
Mo 0.5 0.49999999 0.333333333
Mo 0.499999988 0.750000013 0.833333333
Mo 0.500000012 0.750000033 0.166666667
W 0.250000006 0.25 0
W 0.750000082 0.74999999 0.333333333
W 0.499999988 0.250000004 0.5
W 0 0.249999995 0.166666667
W 0.499999977 0.249999994 0.833333333
W 0 0.5 0
W 0.749999983 0.500000013 0.833333333
W 0.750000006 0.499999995 0.166666667
V 0 0 0.666666667
V 0.749999983 0 0.5
V 0.749999983 0.249999999 0.666666667
V 0.5 0 0
V 0.5 0.249999995 0.166666667
Zr 0.499999988 0 0.333333333
Zr 0 0 0
Zr 0.5 0.750000023 0.5
Zr 0.500000015 0 0.666666667
C 0.500000013 0 0.166666667
C 0.500000025 0.499999995 0.166666667
C 0.499999987 0.74999999 0.333333333
C 0.500000002 0 0.5
C 0.249999992 0.750000033 0.166666667
C 0.250000008 0 0.333333333
C 0 0 0.166666667
C 0.499999975 0.250000009 0.333333333
C 0.500000013 0.499999985 0.5
C 0.500000013 0.74999998 0.666666667
C 0.49999999 0 0.833333333
C 0.25 0.249999995 0.166666667
C 0.25 0.49999999 0.333333333
C 0.25 0.750000023 0.5
C 0.249999996 0 0.666666667
C 0 0.499999995 0.166666667
C 0 0.74999999 0.333333333
C 0 0 0.5
C 0.750000069 0.750000033 0.166666667
C 0.750000046 0 0.333333333
C 0.500000002 0.249999999 0.666666667
C 0.500000002 0.500000013 0.833333333
C 0.499999998 0.75 0
C 0.250000008 0.250000004 0.5
C 0.249999988 0.500000018 0.666666667
C 0.250000008 0.750000013 0.833333333
C 0.25 0 0
C 0 0.250000009 0.333333333
C 0 0.499999985 0.5
C 0 0.74999998 0.666666667
C 0 0 0.833333333
C 0.750000019 0.249999995 0.166666667
C 0.750000019 0.49999999 0.333333333
C 0.750000019 0.750000023 0.5
C 0.749999996 0 0.666666667
C 0.499999987 0.25 0
C 0.250000015 0.249999994 0.833333333
C 0.249999992 0.5 0
C 0 0.249999999 0.666666667
C 0 0.500000013 0.833333333
C 0 0.75 0
C 0.749999969 0.250000004 0.5
C 0.749999969 0.500000018 0.666666667
C 0.750000046 0.750000013 0.833333333
C 0.750000019 0 0
C 0 0.25 0
C 0.749999996 0.249999994 0.833333333
C 0.749999992 0.5 0
K_POINTS {automatic}
3 3 2 0 0 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211213/13415732/attachment.html>
More information about the users
mailing list