[Pw_forum] scf convergence is hard to reach with DFT+U+SOC using QE5.0
Fpzheng
fpzheng2013 at pku.edu.cn
Sun Jun 8 18:45:33 CEST 2014
Dear all
Hi,
I face a serious problem that the convergence of scf calculation is hard to reach in the calculation of DFT+U and Spin Orbit Coupling.
I greatly appreciate to give me some suggestions to deal with my problem.
Thanks in advance!
Feipeng Zheng
PHD students of Peking University, China
My input file and the information about convergence are listed below:
(1)Input
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
&control
prefix = 'cn'
calculation = 'scf'
restart_mode = 'from_scratch'
wf_collect = .false.
tstress = .true.
tprnfor = .true.
outdir = './outdir'
wfcdir = './wfcdir'
pseudo_dir = './'
/
&system
ibrav = -12
A=5.4270000458
B=9.3950004578
C=5.614
cosAB=0
cosBC=0
cosAC=-0.3261786758
nat = 24
ntyp = 4
nbnd = 216
ecutwfc = 60.0
occupations = 'smearing' ,
smearing = 'gaussian' ,
degauss = 0.01 ,
lda_plus_u = .true.,
lda_plus_u_kind = 1,
Hubbard_U(1)=1.7 , Hubbard_U(2)=1.7 ,Hubbard_J(1,1)=0.6, Hubbard_J(1,2)=0.6
lspinorb=.true., noncolin=.true.,
starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5, starting_magnetization(3)=0, starting_magnetization(4)=0
/
&electrons
electron_maxstep = 200
conv_thr = 1.0d-6
mixing_mode = 'plain'
mixing_beta = 0.3
mixing_ndim = 8
diagonalization = 'david'
diago_david_ndim = 4
/
ATOMIC_SPECIES
Ir1 192.217 Ir.rel-pbesol-n-rrkjus_psl.0.2.3.UPF
Ir2 192.217 Ir.rel-pbesol-n-rrkjus_psl.0.2.3.UPF
Na 22.98977 Na.rel-pbesol-spn-rrkjus_psl.0.2.UPF
O 15.9994 O.rel-pbesol-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Ir1 0.500000000 0.166999996 0.000000000
Ir1 0.000000000 0.333000004 0.000000000
Ir2 0.500000000 0.833000004 0.000000000
Ir2 0.000000000 0.666999996 0.000000000
Na 0.000000000 0.000000000 0.000000000
Na 0.500000000 0.500000000 0.000000000
Na 0.500000000 0.000000000 0.500000000
Na 0.000000000 0.500000000 0.500000000
Na 0.500000000 0.340000004 0.500000000
Na 0.500000000 0.659999967 0.500000000
Na 0.000000000 0.840000033 0.500000000
Na 0.000000000 0.159999996 0.500000000
O 0.748000026 0.178000003 0.788999975
O 0.251999974 0.822000027 0.211000025
O 0.251999974 0.178000003 0.211000025
O 0.748000026 0.822000027 0.788999975
O 0.248000026 0.677999973 0.788999975
O 0.751999974 0.321999997 0.211000025
O 0.751999974 0.677999973 0.211000025
O 0.248000026 0.321999997 0.788999975
O 0.711000025 0.000000000 0.203999996
O 0.288999975 0.000000000 0.796000004
O 0.211000025 0.500000000 0.203999996
O 0.788999975 0.500000000 0.796000004
K_POINTS automatic
6 3 6 1 1 1
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(2)Information about the convergence
estimated scf accuracy < 5.92167692 Ry
estimated scf accuracy < 0.97254388 Ry
estimated scf accuracy < 0.22957473 Ry
estimated scf accuracy < 0.05303115 Ry
estimated scf accuracy < 0.01821857 Ry
estimated scf accuracy < 0.01087345 Ry
estimated scf accuracy < 0.00752675 Ry
estimated scf accuracy < 0.00439903 Ry
estimated scf accuracy < 0.00976111 Ry
estimated scf accuracy < 0.00971859 Ry
estimated scf accuracy < 0.00379758 Ry
estimated scf accuracy < 0.00549082 Ry
estimated scf accuracy < 0.00292167 Ry
estimated scf accuracy < 0.00297945 Ry
estimated scf accuracy < 0.00296944 Ry
estimated scf accuracy < 0.00357511 Ry
estimated scf accuracy < 0.01859299 Ry
estimated scf accuracy < 0.01614578 Ry
estimated scf accuracy < 0.00284335 Ry
estimated scf accuracy < 0.00220986 Ry
estimated scf accuracy < 0.00199116 Ry
estimated scf accuracy < 0.00394812 Ry
estimated scf accuracy < 0.00187060 Ry
estimated scf accuracy < 0.00109610 Ry
estimated scf accuracy < 0.00136364 Ry
estimated scf accuracy < 0.00148185 Ry
estimated scf accuracy < 0.00149291 Ry
estimated scf accuracy < 0.00128022 Ry
estimated scf accuracy < 0.00126421 Ry
estimated scf accuracy < 0.00119635 Ry
estimated scf accuracy < 0.00154749 Ry
estimated scf accuracy < 0.00087598 Ry
estimated scf accuracy < 0.00177820 Ry
estimated scf accuracy < 0.00173430 Ry
estimated scf accuracy < 0.00212876 Ry
estimated scf accuracy < 0.00153512 Ry
estimated scf accuracy < 0.00131154 Ry
estimated scf accuracy < 0.00139106 Ry
estimated scf accuracy < 0.00202859 Ry
estimated scf accuracy < 0.00183535 Ry
estimated scf accuracy < 0.00110236 Ry
estimated scf accuracy < 0.00125853 Ry
estimated scf accuracy < 0.00114915 Ry
estimated scf accuracy < 0.00165795 Ry
estimated scf accuracy < 0.00070753 Ry
estimated scf accuracy < 0.00103440 Ry
estimated scf accuracy < 0.00076983 Ry
estimated scf accuracy < 0.00106630 Ry
estimated scf accuracy < 0.00138150 Ry
estimated scf accuracy < 0.00135628 Ry
estimated scf accuracy < 0.00139915 Ry
estimated scf accuracy < 0.00081134 Ry
estimated scf accuracy < 0.00133499 Ry
estimated scf accuracy < 0.00158556 Ry
estimated scf accuracy < 0.00161960 Ry
estimated scf accuracy < 0.00244889 Ry
estimated scf accuracy < 0.00166725 Ry
estimated scf accuracy < 0.00116166 Ry
estimated scf accuracy < 0.00171726 Ry
estimated scf accuracy < 0.00207491 Ry
estimated scf accuracy < 0.00207093 Ry
estimated scf accuracy < 0.00175628 Ry
estimated scf accuracy < 0.00173412 Ry
estimated scf accuracy < 0.00170433 Ry
estimated scf accuracy < 0.00257291 Ry
estimated scf accuracy < 0.00199391 Ry
estimated scf accuracy < 0.00193952 Ry
estimated scf accuracy < 0.00126945 Ry
estimated scf accuracy < 0.00125673 Ry
estimated scf accuracy < 0.00157669 Ry
estimated scf accuracy < 0.00227168 Ry
estimated scf accuracy < 0.00152062 Ry
estimated scf accuracy < 0.00120945 Ry
estimated scf accuracy < 0.00156651 Ry
estimated scf accuracy < 0.00143003 Ry
estimated scf accuracy < 0.00160748 Ry
estimated scf accuracy < 0.00118836 Ry
estimated scf accuracy < 0.00122127 Ry
estimated scf accuracy < 0.00120106 Ry
estimated scf accuracy < 0.00130648 Ry
estimated scf accuracy < 0.00136426 Ry
estimated scf accuracy < 0.00122502 Ry
estimated scf accuracy < 0.00108343 Ry
estimated scf accuracy < 0.00265258 Ry
estimated scf accuracy < 0.00159231 Ry
estimated scf accuracy < 0.00161320 Ry
estimated scf accuracy < 0.00260174 Ry
estimated scf accuracy < 0.00144941 Ry
estimated scf accuracy < 0.00233780 Ry
estimated scf accuracy < 0.00184648 Ry
estimated scf accuracy < 0.00132588 Ry
estimated scf accuracy < 0.00134312 Ry
estimated scf accuracy < 0.00209603 Ry
estimated scf accuracy < 0.00163010 Ry
estimated scf accuracy < 0.00135211 Ry
estimated scf accuracy < 0.00140337 Ry
estimated scf accuracy < 0.00312293 Ry
estimated scf accuracy < 0.00176500 Ry
estimated scf accuracy < 0.00268589 Ry
estimated scf accuracy < 0.00249467 Ry
estimated scf accuracy < 0.00185384 Ry
estimated scf accuracy < 0.00217734 Ry
estimated scf accuracy < 0.00245582 Ry
estimated scf accuracy < 0.00263931 Ry
estimated scf accuracy < 0.00214840 Ry
estimated scf accuracy < 0.00271914 Ry
estimated scf accuracy < 0.00272293 Ry
estimated scf accuracy < 0.00298563 Ry
estimated scf accuracy < 0.00203851 Ry
estimated scf accuracy < 0.00216732 Ry
estimated scf accuracy < 0.00206684 Ry
estimated scf accuracy < 0.00200724 Ry
estimated scf accuracy < 0.00224128 Ry
estimated scf accuracy < 0.00211667 Ry
estimated scf accuracy < 0.00197926 Ry
estimated scf accuracy < 0.00278075 Ry
estimated scf accuracy < 0.00333196 Ry
estimated scf accuracy < 0.00381661 Ry
estimated scf accuracy < 0.00543998 Ry
estimated scf accuracy < 0.00134101 Ry
estimated scf accuracy < 0.00277809 Ry
estimated scf accuracy < 0.00150992 Ry
estimated scf accuracy < 0.00186318 Ry
estimated scf accuracy < 0.00211254 Ry
estimated scf accuracy < 0.00230520 Ry
estimated scf accuracy < 0.00370439 Ry
estimated scf accuracy < 0.00280689 Ry
estimated scf accuracy < 0.00329003 Ry
estimated scf accuracy < 0.00212648 Ry
estimated scf accuracy < 0.00252098 Ry
estimated scf accuracy < 0.00208129 Ry
estimated scf accuracy < 0.00248616 Ry
estimated scf accuracy < 0.00285185 Ry
estimated scf accuracy < 0.00380639 Ry
estimated scf accuracy < 0.00595663 Ry
estimated scf accuracy < 0.00609239 Ry
estimated scf accuracy < 0.00361332 Ry
estimated scf accuracy < 0.00378039 Ry
estimated scf accuracy < 0.00298567 Ry
estimated scf accuracy < 0.00335279 Ry
estimated scf accuracy < 0.00249541 Ry
estimated scf accuracy < 0.00404341 Ry
estimated scf accuracy < 0.00366412 Ry
estimated scf accuracy < 0.00417476 Ry
estimated scf accuracy < 0.00352050 Ry
estimated scf accuracy < 0.01228127 Ry
estimated scf accuracy < 0.00297789 Ry
estimated scf accuracy < 0.00405888 Ry
estimated scf accuracy < 0.00385294 Ry
estimated scf accuracy < 0.00480060 Ry
estimated scf accuracy < 0.00496324 Ry
estimated scf accuracy < 0.00415109 Ry
estimated scf accuracy < 0.00296269 Ry
estimated scf accuracy < 0.00300026 Ry
estimated scf accuracy < 0.00499471 Ry
estimated scf accuracy < 0.00336766 Ry
estimated scf accuracy < 0.00349984 Ry
estimated scf accuracy < 0.00528050 Ry
estimated scf accuracy < 0.00362642 Ry
estimated scf accuracy < 0.00364593 Ry
estimated scf accuracy < 0.00533317 Ry
estimated scf accuracy < 0.00348740 Ry
estimated scf accuracy < 0.00489642 Ry
estimated scf accuracy < 0.02135842 Ry
estimated scf accuracy < 0.00341085 Ry
estimated scf accuracy < 0.00718359 Ry
estimated scf accuracy < 0.00377118 Ry
estimated scf accuracy < 0.02611920 Ry
estimated scf accuracy < 0.00336025 Ry
estimated scf accuracy < 0.00411045 Ry
estimated scf accuracy < 0.00334764 Ry
estimated scf accuracy < 0.00368985 Ry
estimated scf accuracy < 0.00319746 Ry
estimated scf accuracy < 0.00965470 Ry
estimated scf accuracy < 0.00685133 Ry
estimated scf accuracy < 0.00442885 Ry
estimated scf accuracy < 0.00397514 Ry
estimated scf accuracy < 0.01779225 Ry
estimated scf accuracy < 0.00572820 Ry
estimated scf accuracy < 0.00550507 Ry
estimated scf accuracy < 0.00554672 Ry
estimated scf accuracy < 0.00374998 Ry
estimated scf accuracy < 0.00729374 Ry
estimated scf accuracy < 0.00522458 Ry
__________________________________________________
Feipeng Zheng
International Center For Quantum Materials, Peking University
TEL:15652969449
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