[QE-users] Convergence Not Achived in one-step SCF Calculation
Wenda Wu
wenda.wu at usu.edu
Tue Sep 27 21:06:31 CEST 2022
Dear Quantum Espresso users and developers,
This is Wenda Wu. I have encountered a problem in a scf calculation using QE 7.0 version software. I have made a cavity in a solvent and tried to use one-step scf calculation to get the energy of the system. However, I'm always running into 'convergence not achieved' issue no matter how I change the input geometry. I also tried to extend the number of iterations to 1000, but the estimated scf accuracy in each step was larger than 1.0 Ry.
The input file is attached below as plain text. Please let me know how I can modify the input to get it through. Your generous help will be highly appreciated!
----------
&control
calculation = 'scf'
prefix = 'Bz2VI2-sol-1-100-water-cav-scf'
pseudo_dir = 'pseudo_potentials/'
outdir = 'Bz2VI2-sol-1-100-water-cav-scf'
nstep = 1
tstress = true
/
&system
ibrav = 0
nat = 300
ntyp = 2
ecutwfc = 50.D0
ecutrho = 300.D0
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.01
/
&electrons
conv_thr = 1.D-6
mixing_beta = 0.7D0
electron_maxstep = 500
/
ATOMIC_SPECIES
H 1.000 H.pbe-rrkjus_psl.1.0.0.UPF
O 16.000 O.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
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O 14.917000000 7.795000000 3.671000000
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O 9.772000000 1.282000000 13.437000000
H 11.207000000 4.683000000 12.218000000
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H 3.937000000 9.616000000 13.058000000
H 4.011000000 11.099000000 12.757000000
O 3.745000000 10.234000000 12.306000000
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H 1.216000000 2.231000000 0.393000000
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H 12.118000000 5.942000000 9.817000000
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H 4.514000000 2.319000000 2.956000000
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H 12.051000000 6.764000000 4.501000000
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H 14.891000000 8.698000000 1.119000000
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K_POINTS {Gamma}
CELL_PARAMETERS angstrom
16.5650000000 0.0000000000 0.0000000000
0.0000000000 15.9410000000 0.0000000000
0.0000000000 0.0000000000 16.2620000000
----------
Thanks in advanced!
Sincerely yours,
Wenda Wu
PhD Student
Office: Widstoe Hall 306
Tel: 435-799-7818
Department of Chemistry & Biochemistry
Utah State University
0300 Old Main Hill
Logan, UT, 84322-0300
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