[QE-users] relax does not converge
Iurii TIMROV
iurii.timrov at epfl.ch
Fri Nov 19 13:04:56 CET 2021
Dear Clarence,
> mixing_beta=0.7d0,
Try to decrease it to 0.1 or so
> vdw_corr = 'DFT-D3'
I would disable this, since you are not having a layered material
> input_dft='PBE',
Not need to specify this
> ecutwfc=75,
> ecutrho=500,
Forces and stresses converge slowly w.r.t. cutoffs, so you might consider to increase them
500/75 = 6.67. I would use a factor of 8 - 12 (known as "dual")
You might consider also changing pseudos (I recommend to check SSSP).
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of LEUNG Clarence <liangxy123 at hotmail.com>
Sent: Friday, November 19, 2021 8:31:13 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] relax does not converge
Dear QE users,
The vc-relax of unitcell of LiFePO4 with 28 atoms is converged. Then, I build 2*2 supercell of LiFePO4 with 112 atoms and do vc-relax with the same computational setting. It does not converge with very large estimated scf accuracy and Total force (more than 10 thousands). I have attached my input file below, and it is very appreciated that you can give me some suggestion.
&CONTROL
calculation='vc-relax',
prefix='LFPO',
etot_conv_thr = 3.5D-7 ,
forc_conv_thr = 2.0D-4 ,
nstep = 200 ,
wf_collect = .true. ,
/
&SYSTEM
ibrav=8,
celldm(1)=17.7752225400d0, celldm(2)=1.1011434650d0, celldm(3)=1.2897413600d0,
nat=112,
ntyp=4,
ecutwfc=75,
ecutrho=500,
input_dft='PBE',
occupations='smearing',
smearing = 'gaussian' ,
degauss = 0.01 ,
vdw_corr = 'DFT-D3' ,
nspin = 2 ,
starting_magnetization(1) = 0.5 ,
lda_plus_u = .true. ,
Hubbard_U(1) = 4.0 ,
/
&ELECTRONS
conv_thr=1d-07,
mixing_beta=0.7d0,
mixing_mode ='local-TF',
electron_maxstep = 1000 ,
scf_must_converge = .false. ,
/
&IONS
/
&CELL
cell_dofree ='ibrav'
/
ATOMIC_SPECIES
Fe 55.845000d0 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
O 15.999400d0 O.pbe-n-kjpaw_psl.1.0.0.UPF
P 30.973800d0 P.pbe-n-kjpaw_psl.1.0.0.UPF
Li 6.941 Li.pbe-s-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Li 0.0028020266d0 0.0008837106d0 -0.0007710574d0
Li 0.0028020266d0 0.0008837106d0 0.4992289426d0
Li 0.5028020266d0 0.0008837106d0 -0.0007710574d0
Li 0.5028020266d0 0.0008837106d0 0.4992289426d0
Li 0.2481620435d0 0.4989755011d0 -0.0009616159d0
Li 0.2481620435d0 0.4989755011d0 0.4990383842d0
Li 0.7481620435d0 0.4989755011d0 -0.0009616159d0
Li 0.7481620435d0 0.4989755011d0 0.4990383842d0
Li 0.2477722059d0 0.4985091240d0 0.2507564314d0
Li 0.2477722059d0 0.4985091240d0 0.7507564315d0
Li 0.7477722059d0 0.4985091240d0 0.2507564314d0
Li 0.7477722059d0 0.4985091240d0 0.7507564315d0
Li 0.0031195316d0 0.0004036088d0 0.2511788322d0
Li 0.0031195316d0 0.0004036088d0 0.7511788323d0
Li 0.5031195315d0 0.0004036088d0 0.2511788322d0
Li 0.5031195315d0 0.0004036088d0 0.7511788323d0
Fe 0.2360170476d0 0.2183813537d0 0.3752748894d0
Fe 0.2360170476d0 0.2183813537d0 0.8752748894d0
Fe 0.7360170476d0 0.2183813537d0 0.3752748894d0
Fe 0.7360170476d0 0.2183813537d0 0.8752748894d0
Fe 0.0147759848d0 0.7168261054d0 0.3750669797d0
Fe 0.0147759848d0 0.7168261054d0 0.8750669797d0
Fe 0.5147759847d0 0.7168261054d0 0.3750669797d0
Fe 0.5147759847d0 0.7168261054d0 0.8750669797d0
Fe 0.4833598124d0 0.2829059154d0 0.1248996861d0
Fe 0.4833598124d0 0.2829059154d0 0.6248996861d0
Fe 0.9833598124d0 0.2829059154d0 0.1248996861d0
Fe 0.9833598124d0 0.2829059154d0 0.6248996861d0
Fe 0.2645444168d0 0.7811747117d0 0.1251233794d0
Fe 0.2645444168d0 0.7811747117d0 0.6251233793d0
Fe 0.7645444167d0 0.7811747117d0 0.1251233794d0
Fe 0.7645444167d0 0.7811747117d0 0.6251233793d0
P 0.2086576631d0 0.0951986081d0 0.1251691065d0
P 0.2086576631d0 0.0951986081d0 0.6251691066d0
P 0.7086576631d0 0.0951986081d0 0.1251691065d0
P 0.7086576631d0 0.0951986081d0 0.6251691066d0
P 0.4549656906d0 0.4083076018d0 0.3746739334d0
P 0.4549656906d0 0.4083076018d0 0.8746739334d0
P 0.9549656907d0 0.4083076018d0 0.3746739334d0
P 0.9549656907d0 0.4083076018d0 0.8746739334d0
P 0.0413300737d0 0.5903695401d0 0.1249817297d0
P 0.0413300737d0 0.5903695401d0 0.6249817297d0
P 0.5413300737d0 0.5903695401d0 0.1249817297d0
P 0.5413300737d0 0.5903695401d0 0.6249817297d0
P 0.2946608052d0 0.9070147513d0 0.3750905985d0
P 0.2946608052d0 0.9070147513d0 0.8750905985d0
P 0.7946608052d0 0.9070147513d0 0.3750905985d0
P 0.7946608052d0 0.9070147513d0 0.8750905985d0
O 0.3727627487d0 0.0996553546d0 0.1246586783d0
O 0.3727627487d0 0.0996553546d0 0.6246586783d0
O 0.8727627488d0 0.0996553546d0 0.1246586783d0
O 0.8727627488d0 0.0996553546d0 0.6246586783d0
O 0.1183448058d0 0.4073032765d0 0.3748793998d0
O 0.1183448058d0 0.4073032765d0 0.8748793998d0
O 0.6183448058d0 0.4073032765d0 0.3748793998d0
O 0.6183448058d0 0.4073032765d0 0.8748793998d0
O 0.3780828312d0 0.5928547523d0 0.1248406873d0
O 0.3780828312d0 0.5928547523d0 0.6248406873d0
O 0.8780828311d0 0.5928547523d0 0.1248406873d0
O 0.8780828311d0 0.5928547523d0 0.6248406873d0
O 0.1311430216d0 0.9056948542d0 0.3751414458d0
O 0.1311430216d0 0.9056948542d0 0.8751414458d0
O 0.6311430217d0 0.9056948542d0 0.3751414458d0
O 0.6311430217d0 0.9056948542d0 0.8751414458d0
O 0.1036845204d0 0.4504961401d0 0.1249381265d0
O 0.1036845204d0 0.4504961401d0 0.6249381265d0
O 0.6036845203d0 0.4504961401d0 0.1249381265d0
O 0.6036845203d0 0.4504961401d0 0.6249381265d0
O 0.3593408169d0 0.0454651987d0 0.3749712718d0
O 0.3593408169d0 0.0454651987d0 0.8749712718d0
O 0.8593408168d0 0.0454651987d0 0.3749712718d0
O 0.8593408168d0 0.0454651987d0 0.8749712718d0
O 0.1467618741d0 0.9555692547d0 0.1257329289d0
O 0.1467618741d0 0.9555692547d0 0.6257329289d0
O 0.6467618741d0 0.9555692547d0 0.1257329289d0
O 0.6467618741d0 0.9555692547d0 0.6257329289d0
O 0.3903017808d0 0.5468656465d0 0.3746423031d0
O 0.3903017808d0 0.5468656465d0 0.8746423031d0
O 0.8903017808d0 0.5468656465d0 0.3746423031d0
O 0.8903017808d0 0.5468656465d0 0.8746423031d0
O 0.1400811288d0 0.1641493251d0 0.0226891710d0
O 0.1400811288d0 0.1641493251d0 0.5226891710d0
O 0.6400811289d0 0.1641493251d0 0.0226891710d0
O 0.6400811289d0 0.1641493251d0 0.5226891710d0
O 0.3874022990d0 0.3373444725d0 0.4768118347d0
O 0.3874022990d0 0.3373444725d0 0.9768118347d0
O 0.8874022990d0 0.3373444725d0 0.4768118347d0
O 0.8874022990d0 0.3373444725d0 0.9768118347d0
O 0.3873190362d0 0.3372361207d0 0.2725583277d0
O 0.3873190362d0 0.3372361207d0 0.7725583277d0
O 0.8873190362d0 0.3372361207d0 0.2725583277d0
O 0.8873190362d0 0.3372361207d0 0.7725583277d0
O 0.1414151973d0 0.1654139874d0 0.2275034267d0
O 0.1414151973d0 0.1654139874d0 0.7275034266d0
O 0.6414151973d0 0.1654139874d0 0.2275034267d0
O 0.6414151973d0 0.1654139874d0 0.7275034266d0
O 0.1098450997d0 0.6610655463d0 0.2269307379d0
O 0.1098450997d0 0.6610655463d0 0.7269307378d0
O 0.6098450997d0 0.6610655463d0 0.2269307379d0
O 0.6098450997d0 0.6610655463d0 0.7269307378d0
O 0.3615283987d0 0.8355435722d0 0.2727622665d0
O 0.3615283987d0 0.8355435722d0 0.7727622665d0
O 0.8615283987d0 0.8355435722d0 0.2727622665d0
O 0.8615283987d0 0.8355435722d0 0.7727622665d0
O 0.3615255798d0 0.8355756202d0 0.4773439176d0
O 0.3615255798d0 0.8355756202d0 0.9773439176d0
O 0.8615255798d0 0.8355756202d0 0.4773439176d0
O 0.8615255798d0 0.8355756202d0 0.9773439176d0
O 0.1100024943d0 0.6612139241d0 0.0231098062d0
O 0.1100024943d0 0.6612139241d0 0.5231098063d0
O 0.6100024943d0 0.6612139241d0 0.0231098062d0
O 0.6100024943d0 0.6612139241d0 0.5231098063d0
K_POINTS {automatic}
3 3 3 0 0 0
Thanks！
Best regards,
LIANG Xiongyi
Postdoctoral Fellow
The University of Hong Kong
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