[Pw_forum] convergence can't achieved with QE6.0.2 and 5.4.0
Q.J.Wang
wangqj1 at 126.com
Fri May 5 09:26:53 CEST 2017
Dear QE developers,
I use QE6.0 to relax a slab structure, the total force can't converge, however, when I use the old version QE5.0.2, it works well. The input file as following:
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
pseudo_dir = '/home/wang/pseudo' ,
prefix = 'pz' ,
nstep = 300 ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 8,
celldm(1) = 28.346,
celldm(2) = 0.488,
celldm(3) = 0.596,
nat = 16,
ntyp = 3,
ecutwfc = 35 ,
ecutrho = 260 ,
nosym = .false. ,
occupations = 'smearing' ,
degauss = 0.02 ,
nspin = 2 ,
starting_magnetization(3) = 0.5,
exxdiv_treatment = 'gygi-baldereschi' ,
lda_plus_u = .true. ,
lda_plus_u_kind = 0 ,
Hubbard_U(3) = 4.5,
Hubbard_J0(3) = 0.5,
/
&ELECTRONS
electron_maxstep = 300,
mixing_mode = 'local-TF' ,
mixing_beta = 0.5 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
S 32.06 S.pbe-n-kjpaw_psl.0.1.UPF
the output of total force as following:
Total force = 0.179008 Total SCF correction = 0.000823
Total force = 0.171478 Total SCF correction = 0.000407
Total force = 0.175945 Total SCF correction = 0.000308
Total force = 0.177956 Total SCF correction = 0.000359
Total force = 0.178776 Total SCF correction = 0.001001
Total force = 0.178474 Total SCF correction = 0.000729
Total force = 0.178728 Total SCF correction = 0.000708
Total force = 0.178990 Total SCF correction = 0.001360
Total force = 0.179038 Total SCF correction = 0.000795
Total force = 0.179180 Total SCF correction = 0.001179
Total force = 0.179002 Total SCF correction = 0.000072
Total force = 0.179010 Total SCF correction = 0.000053
Total force = 0.179015 Total SCF correction = 0.000048
Total force = 0.179000 Total SCF correction = 0.000097
Total force = 0.179011 Total SCF correction = 0.000024
Total force = 0.171511 Total SCF correction = 0.000063
Total force = 0.175929 Total SCF correction = 0.000087
Total force = 0.177800 Total SCF correction = 0.000042
Total force = 0.178470 Total SCF correction = 0.000047
Total force = 0.178760 Total SCF correction = 0.000036
Total force = 0.178912 Total SCF correction = 0.000083
Total force = 0.178980 Total SCF correction = 0.000034
Total force = 0.179021 Total SCF correction = 0.000043
Total force = 0.179013 Total SCF correction = 0.000048
Total force = 0.179027 Total SCF correction = 0.000075
Total force = 0.179031 Total SCF correction = 0.000082
Total force = 0.171513 Total SCF correction = 0.000050
Total force = 0.175935 Total SCF correction = 0.000068
Total force = 0.177775 Total SCF correction = 0.000068
Total force = 0.178488 Total SCF correction = 0.000042
Total force = 0.178756 Total SCF correction = 0.000040
Total force = 0.178920 Total SCF correction = 0.000044
Total force = 0.178985 Total SCF correction = 0.000046
Total force = 0.179013 Total SCF correction = 0.000037
Total force = 0.179018 Total SCF correction = 0.000052
Total force = 0.179048 Total SCF correction = 0.000053
Total force = 0.179045 Total SCF correction = 0.000051
Total force = 0.171557 Total SCF correction = 0.000080
Total force = 0.175893 Total SCF correction = 0.000071
Total force = 0.177798 Total SCF correction = 0.000046
Total force = 0.178474 Total SCF correction = 0.000045
Total force = 0.178779 Total SCF correction = 0.000066
Total force = 0.178905 Total SCF correction = 0.000046
Total force = 0.178972 Total SCF correction = 0.000036
Total force = 0.178996 Total SCF correction = 0.000044
Total force = 0.179008 Total SCF correction = 0.000044
Total force = 0.179035 Total SCF correction = 0.000023
Total force = 0.179040 Total SCF correction = 0.000077
Total force = 0.171507 Total SCF correction = 0.000040
Total force = 0.175926 Total SCF correction = 0.000035
Total force = 0.177814 Total SCF correction = 0.000050
Total force = 0.178510 Total SCF correction = 0.000044
Total force = 0.178777 Total SCF correction = 0.000090
Total force = 0.178913 Total SCF correction = 0.000043
Total force = 0.178975 Total SCF correction = 0.000052
Total force = 0.179031 Total SCF correction = 0.000066
Total force = 0.179029 Total SCF correction = 0.000058
Total force = 0.179044 Total SCF correction = 0.000098
Total force = 0.179058 Total SCF correction = 0.000048
Total force = 0.171515 Total SCF correction = 0.000049
Total force = 0.175924 Total SCF correction = 0.000034
Total force = 0.177808 Total SCF correction = 0.000036
Total force = 0.178481 Total SCF correction = 0.000045
Total force = 0.178790 Total SCF correction = 0.000067
Total force = 0.178916 Total SCF correction = 0.000046
Total force = 0.178946 Total SCF correction = 0.000079
Total force = 0.178997 Total SCF correction = 0.000074
Total force = 0.179008 Total SCF correction = 0.000085
Total force = 0.179042 Total SCF correction = 0.000052
Total force = 0.179052 Total SCF correction = 0.000036
Total force = 0.171498 Total SCF correction = 0.000026
Total force = 0.175925 Total SCF correction = 0.000034
Total force = 0.177796 Total SCF correction = 0.000041
Total force = 0.178471 Total SCF correction = 0.000043
Total force = 0.178756 Total SCF correction = 0.000037
Total force = 0.178902 Total SCF correction = 0.000061
Total force = 0.178956 Total SCF correction = 0.000067
Total force = 0.179002 Total SCF correction = 0.000051
Total force = 0.179005 Total SCF correction = 0.000056
Total force = 0.179043 Total SCF correction = 0.000032
Total force = 0.179043 Total SCF correction = 0.000052
Total force = 0.171504 Total SCF correction = 0.000068
Total force = 0.175927 Total SCF correction = 0.000027
Total force = 0.177807 Total SCF correction = 0.000038
Total force = 0.178496 Total SCF correction = 0.000046
Total force = 0.178760 Total SCF correction = 0.000038
Total force = 0.178917 Total SCF correction = 0.000045
Total force = 0.178980 Total SCF correction = 0.000039
Total force = 0.179006 Total SCF correction = 0.000045
Total force = 0.179034 Total SCF correction = 0.000073
Total force = 0.179052 Total SCF correction = 0.000046
Total force = 0.179061 Total SCF correction = 0.000073
Total force = 0.171533 Total SCF correction = 0.000085
Total force = 0.175924 Total SCF correction = 0.000036
Total force = 0.177814 Total SCF correction = 0.000057
Total force = 0.178477 Total SCF correction = 0.000046
Total force = 0.178763 Total SCF correction = 0.000046
Total force = 0.178909 Total SCF correction = 0.000045
Total force = 0.178974 Total SCF correction = 0.000079
Total force = 0.179010 Total SCF correction = 0.000023
Total force = 0.178990 Total SCF correction = 0.000083
Total force = 0.179034 Total SCF correction = 0.000052
Total force = 0.179040 Total SCF correction = 0.000031
Total force = 0.171532 Total SCF correction = 0.000063
Total force = 0.175919 Total SCF correction = 0.000044
Total force = 0.177811 Total SCF correction = 0.000048
Total force = 0.178493 Total SCF correction = 0.000047
Total force = 0.178768 Total SCF correction = 0.000036
The total force seems nearly invariable. I also use QE5.4.0 to run the input file, the total force still can't converge after 300 scf cycles and 2 bfgs steps.
How can I deal with this problem?
Any help would be greatly appreciated.
--
Best regards
Q.J.Wang
XiangTan University
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