[Pw_forum] Difficult to get converge in calculating SOC.
庞瑞(PANG Rui)
pang.r at sustc.edu.cn
Mon Jun 29 12:17:33 CEST 2015
Dear all
I am trying calculate the MAE of an organic/metal system. I found that, even with a small mixing_beta and large mixing_ndim, the scf did not converge at all. Is there any trick available to this case?The following is the typical converge behavior and the input of my file. Appreciate for any discussion.
Converge behavior....................................................................
estimated scf accuracy < 3.34538654 Ry
estimated scf accuracy < 14.83045192 Ry
estimated scf accuracy < 0.39262141 Ry
estimated scf accuracy < 0.40850406 Ry
estimated scf accuracy < 0.22568471 Ry
estimated scf accuracy < 0.08647196 Ry
estimated scf accuracy < 0.15658306 Ry
estimated scf accuracy < 0.09373475 Ry
estimated scf accuracy < 0.08371216 Ry
estimated scf accuracy < 0.10891485 Ry
estimated scf accuracy < 0.09230191 Ry
estimated scf accuracy < 0.10563857 Ry
estimated scf accuracy < 54.54948639 Ry
estimated scf accuracy < 144.94528336 Ry
estimated scf accuracy < 13.82320803 Ry
estimated scf accuracy < 53.37729956 Ry
estimated scf accuracy < 123.27061447 Ry
estimated scf accuracy < 1849.93929774 Ry
estimated scf accuracy < 11225.27994199 Ry
estimated scf accuracy < 6911.60579250 Ry
estimated scf accuracy < 698.84147630 Ry
estimated scf accuracy < 12588.17710468 Ry
estimated scf accuracy < 11904.50175034 Ry
estimated scf accuracy < 5951.51638028 Ry
estimated scf accuracy < 12102.55741594 Ry
estimated scf accuracy < 12266.77035814 Ry
INPUT FILE..........................................................................
&control
pseudo_dir = "~/QE5/pseudo"
calculation="scf"
disk_io=high
prefix='ch'
wf_collect=.true.
/
&system
ibrav= 0, nat= 62, ntyp= 5,
ecutwfc = 50.0 ecutrho=500.0
occupations='smearing',
degauss=0.01,
smearing='gauss'
vdw_corr='dft-d'
noncolin=.true.
lspinorb=.true.
starting_magnetization(4)=0.3
angle1(4)=0.0
angle2(4)=0.0
nbnd=700
/
&electrons
electron_maxstep=100
mixing_beta=0.01
mixing_ndim=24
startingwfc='atomic'
/
ATOMIC_SPECIES
H 1 H.rel-pbe-kjpaw_psl.1.0.0.UPF
C 12 C.rel-pbe-n-kjpaw_psl.1.0.0.UPF
Tl 204 Tl.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
Co 59 Co.rel-pbe-n-kjpaw_psl.1.0.0.UPF
Cu 64 Cu.rel-pbe-dn-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS (angstrom)
H 6.448990032464848 5.024686539238908 14.862516385060669
H 4.942080299692651 1.134249510190616 14.837000023419472
H 2.689909433772768 1.076306392496025 14.795615046385763
H 0.988321716976555 4.893960669352559 14.752602667179893
H 2.555453089593089 6.531065934508065 14.815108158769993
H 4.808731286631922 6.588287397640475 14.825825418373498
H 6.504059087237102 2.771749310239053 14.842055033781369
H 1.044568855463978 2.638826928538159 14.781398951972349
C 4.444063295465934 5.606124664354216 14.480045068529005
C 5.495298609593323 4.606367124185577 14.499761066449627
C 5.528202979070802 3.144124632183247 14.491070575428461
C 4.526598529838573 2.092411388139605 14.482750064595024
C 3.063218891719866 2.057468085396106 14.458415759678498
C 2.010369570425365 3.059389827105918 14.448230637494417
C 1.978066480747392 4.521532037451916 14.437951516211596
C 2.981387393180410 5.573608837633371 14.473935015053934
Co -0.036944849763284 0.002825563711494 12.372267267622036
Co 2.464276793667474 -0.000693320134825 12.373651596342718
Co 5.141141169989901 0.008717835199900 12.396184078188154
Co -0.033186019076360 2.427058564794874 12.394066306999941
Co 2.356292338276437 2.368971931245980 12.602549764685506
Co 5.259986407475084 2.398156127964283 12.635702869678001
Co -0.039600405031877 5.234388171137685 12.397867351516114
Co 2.343181682989455 5.282779081399722 12.603742647263699
Co 5.233067985573347 5.300187258700264 12.636931241096249
Cu 1.250974938813503 1.274105128722899 10.663773331941732
Cu 3.813430699052776 1.316270651865364 10.798596327417558
Cu 6.351721233280817 1.281298355195541 10.674277884741272
Cu 1.265471111163331 3.830941975307642 10.817834785292041
Cu 3.803538550337430 3.837337236814203 11.010752397767792
Cu 6.332165234077773 3.839294687895233 10.827425399670226
Cu 1.248159783916307 6.389714123538353 10.670081932090236
Cu 3.808684948247882 6.358517878628058 10.798814064443981
Cu 6.351037830332909 6.390860628405258 10.679229828069253
Cu -0.029162365335514 -0.001581100906649 8.901955503411138
Cu 2.555990554263801 -0.000451546708715 8.952058787851046
Cu 5.067757071953546 -0.000073654813912 8.945404384935101
Cu -0.029567019301813 2.579198080290412 8.954498433219760
Cu 2.554234271375396 2.583298710858998 8.988272027696764
Cu 5.065548467244114 2.586523406168860 8.984040535879943
Cu -0.028970761074974 5.088652868765235 8.955250304759348
Cu 2.553117286095049 5.084999373050042 8.989957372491107
Cu 5.064423845299988 5.086708171904145 8.984613045447386
Cu 1.274310736539062 1.291203244384598 7.173111045791243
Cu 3.816438016050670 1.288841430235895 7.159734348423151
Cu 6.360321135916939 1.291740847273146 7.165834567744249
Cu 1.270001901342986 3.832998597923055 7.159039298092704
Cu 3.813224770258858 3.833959625743381 7.150870874344337
Cu 6.364425140566813 3.834453901889156 7.154433064536950
Cu 1.274730923415838 6.374483238364151 7.173050867177615
Cu 3.815378262037681 6.378038821220687 7.159138737516049
Cu 6.360792257697893 6.374326018983973 7.165102322734191
Cu -0.010835079650032 -0.001414927142152 5.450212486273782
Cu 2.539651816988324 -0.001599109504488 5.422130381667305
Cu 5.100707803177550 -0.000931219600022 5.420141997373920
Cu -0.011297028214885 2.550809733968002 5.418125599060871
Cu 2.540307731245106 2.551363390749699 5.402803619398529
Cu 5.098791809141260 2.553199729504168 5.402987213953015
Cu -0.011098443968666 5.114398560124062 5.417088932565742
Cu 2.539816516717746 5.112682084050382 5.402104125884702
Cu 5.098089789531304 5.113505101177561 5.402256710345958
Tl 3.722248003398104 3.823973614908337 16.709063233460618
K_POINTS automatic
4 4 1 0 0 0
CELL_PARAMETERS angstrom
7.667936645865039 0.000000000000000 0.000000000000000
0.000000000000000 7.667936645865040 0.000000000000000
0.000000000000000 0.000000000000000 25.0
------------------
庞瑞(PANG Rui)
South University of Science and Technology of China/Department of Physics
No.1088,Xueyuan Road, Shenzhen,Guangdong
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