[QE-users] ESM does not converge
Antonio Crepaldi
antonio.crepaldi.lanza at gmail.com
Fri May 15 18:58:37 CEST 2020
Dear Stephen,
Thank you very much for your reply!
I followed your advice, first of all I enlarged the cell and used a larger
surface, now containing 97 atoms. The surface was previously optimized. I
switched to mv smearing and added nosym=.true. Also in this supercell, I
put a smaller charge, tot_charge=-0.1, however I still have issues with the
convergence. Is -0.1e still a too large charge? Am I making mistakes in the
definitions of the esm boundaries? Should my vacuum by larger?
Thank you very very much for your kind help.
Best,
Antonio
Here is my new input file:
&CONTROL
> calculation = 'scf'
> wf_collect = .true.
> nstep = 1000
> outdir = './Cu111_esm3-2/'
> prefix = 'Cu111_esm3-2'
> etot_conv_thr = 0.0001
> forc_conv_thr = 0.001
> pseudo_dir = '/home/acrepaldi/espresso/pseudo'
> /
> &SYSTEM
> ibrav = 4
> ecutwfc = 34
> ecutrho = 340
> occupations = 'smearing'
> degauss = 0.008
> smearing = 'mv'
> ntyp = 1
> nat = 97
> celldm(3) = 1.950331123175841
> celldm(1) = 24.223144871073202
> nosym = .true.
> assume_isolated = 'esm'
> esm_bc = 'bc3'
> esm_w = 0.
> tot_charge = -0.1
> /
> &ELECTRONS
> electron_maxstep = 300
> conv_thr = 1e-07
> mixing_mode = 'local-TF'
> mixing_beta = 0.2
> /
> &IONS
> ion_dynamics = 'bfgs'
> /
> ATOMIC_SPECIES
> Cu 63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS angstrom
> Cu -1.2818342300 2.1497983160 1.0547781490
> Cu -3.8442137240 6.6662723790 1.0630758690
> Cu 2.5636672360 1.4801339690 -3.1076805320
> Cu 1.2818306920 3.7003332330 -3.1076765280
> Cu -1.2818306920 3.7003332330 -3.1076765280
> Cu 0.0000000000 1.4801373470 -3.1076765280
> Cu 0.0000000000 2.9602679380 -1.0144549990
> Cu 1.2666169930 0.7377261250 -1.0451240320
> Cu 3.8501817830 0.7438130020 -1.0436447610
> Cu 2.5636672360 2.9602713160 -1.0144509960
> Cu -2.5655851960 4.4479831190 1.0498018860
> Cu 3.8588489050 2.1922051150 1.0545938280
> Cu 1.2633652290 2.1899676840 1.0528870540
> Cu 2.5663189350 0.0202638790 1.0158641620
> Cu 2.5653016760 1.4904355240 3.0636321780
> Cu 1.2770943870 3.7146396400 3.0821051150
> Cu -1.2818348940 3.7088583020 3.0822479220
> Cu -0.0088064650 1.4869572090 3.0554638820
> Cu 0.0000000000 5.9205358760 -3.1076805320
> Cu -1.2818365440 8.1407351400 -3.1076765280
> Cu -3.8454979280 8.1407351400 -3.1076765280
> Cu -2.5636672360 5.9205392540 -3.1076765280
> Cu -2.5636672360 7.4006698440 -1.0144549990
> Cu -1.2818324410 5.1844660840 -1.0557774440
> Cu 1.2767427830 5.1801225050 -1.0582850480
> Cu 0.0000000000 7.4006732230 -1.0144509960
> Cu -5.1478062290 8.9249388870 1.0216217120
> Cu 1.2805461470 6.6662694700 1.0630767200
> Cu -1.2818336060 6.6664150870 1.0644507460
> Cu 0.0019185370 4.4479813190 1.0498024500
> Cu 0.0005047590 5.9332432730 3.1036164550
> Cu -1.2818342550 8.1890008560 3.0652690710
> Cu -3.8512306950 8.1978653420 3.0445035050
> Cu -2.5641760560 5.9332452240 3.1036156660
> Cu -2.5636672360 10.3609377820 -3.1076805320
> Cu -5.1273344720 10.3609411600 -3.1076765280
> Cu -3.8448681170 9.6315170630 -1.0563797510
> Cu -1.2818333980 9.6285472640 -1.0577103280
> Cu -2.5444021930 8.9347212930 1.0292746800
> Cu -2.5357541340 10.4165080270 3.0041044820
> Cu -5.1772830140 10.4236538240 2.9761999970
> Cu 7.6910017080 1.4801339690 -3.1076805320
> Cu 6.4091651640 3.7003332330 -3.1076765280
> Cu 3.8455037800 3.7003332330 -3.1076765280
> Cu 5.1273344720 1.4801373470 -3.1076765280
> Cu 5.1273344720 2.9602679380 -1.0144549990
> Cu 6.4044873920 0.7438132460 -1.0436435600
> Cu 8.9880520800 0.7377254730 -1.0451263700
> Cu 7.6910017080 2.9602713160 -1.0144509960
> Cu 2.5603685030 4.4523511870 1.0525696100
> Cu 8.9913045490 2.1899702020 1.0528855930
> Cu 6.3958215410 2.1922077160 1.0545931890
> Cu 7.6883519180 0.0202657140 1.0158636110
> Cu 7.6893702940 1.4904378490 3.0636316320
> Cu 6.4033191720 3.7120861010 3.0850108250
> Cu 3.8513522660 3.7120846290 3.0850115150
> Cu 5.1273373790 1.4772849070 3.0563121120
> Cu 5.1273344720 5.9205358760 -3.1076805320
> Cu 3.8454979280 8.1407351400 -3.1076765280
> Cu 1.2818365440 8.1407351400 -3.1076765280
> Cu 2.5636672360 5.9205392540 -3.1076765280
> Cu 2.5636672360 7.4006698440 -1.0144549990
> Cu 3.8498642830 5.1866496100 -1.0567939310
> Cu 6.4048030870 5.1866492430 -1.0567939980
> Cu 5.1273344720 7.4006732230 -1.0144509960
> Cu -0.0192656820 8.9347228430 1.0292761050
> Cu 6.4080234170 6.6765545540 1.0630822040
> Cu 3.8466441260 6.6765520490 1.0630829880
> Cu 5.1273335560 4.4670125970 1.0523260110
> Cu 5.1273353760 5.9460399870 3.1080805320
> Cu 3.8580579070 8.2083647870 3.0476764990
> Cu 1.2875621630 8.1978613380 3.0445032770
> Cu 2.5709254930 5.9454036270 3.0987941090
> Cu 2.5636672360 10.3609377820 -3.1076805320
> Cu 0.0000000000 10.3609411600 -3.1076765280
> Cu 1.2812016110 9.6315170500 -1.0563791130
> Cu 3.8483376630 9.6299567910 -1.0592201500
> Cu 2.5841386670 8.9249374210 1.0216228570
> Cu 2.6136159500 10.4236538050 2.9761992030
> Cu -0.0279066730 10.4165076160 3.0041058400
> Cu 8.9728382520 3.7003332330 -3.1076765280
> Cu 10.2546689440 1.4801373470 -3.1076765280
> Cu 10.2546689440 2.9602679380 -1.0144549990
> Cu 11.5365023630 0.7336459830 -1.0201061690
> Cu 7.6942997150 4.4523548570 1.0525689910
> Cu 8.9775735990 3.7146428070 3.0821035110
> Cu 10.2634740740 1.4869594230 3.0554647610
> Cu 6.4091710160 8.1407351400 -3.1076765280
> Cu 7.6910017080 5.9205392540 -3.1076765280
> Cu 7.6910017080 7.4006698440 -1.0144549990
> Cu 8.9779254570 5.1801211170 -1.0582847160
> Cu 5.1273335610 8.9666049570 1.0092451640
> Cu 6.3966098150 8.2083675790 3.0476761790
> Cu 7.6837424670 5.9454075110 3.0987926950
> Cu 5.1273344720 10.3609411600 -3.1076765280
> Cu 6.4063295900 9.6299568960 -1.0592192710
> Cu 5.1273331280 10.4579383470 2.9253526320
K_POINTS gamma
--
PhD candidate
Department of Physics "Aldo Moro"
University of Bari
Il giorno mer 13 mag 2020 alle ore 20:56 Weitzner, Stephen Eric <
weitzner1 at llnl.gov> ha scritto:
> Dear Antonio,
>
>
>
> Can you send the output as well to show how the SCF convergence goes?
>
>
>
> A few simple things you could try:
>
>
>
> 1. Turn off symmetry with nosym = .TRUE. I believe this is a
> requirement for using ESM.
> 2. Test with a gamma centered k-grid. I cannot remember exactly, but
> it may be necessary to include the gamma point in BZ sampling for ESM to
> work properly. Someone may correct me here if I am wrong.
> 3. Reduce the total charge you are testing. A total charge of 1 excess
> electron is a pretty large surface charge density for your surface
> primitive cell. Maybe try with tot_charge = -0.1 or smaller magnitude to
> see if this converges.
> 4. You could also try changing your smearing to ‘mv’ to use
> Marzari-Vanderbilt smearing and use a slightly larger broadening, e.g.,
> degauss = 0.01 or degauss = 0.008 to see if this improves scf convergence.
>
>
>
>
>
> Hope that helps.
>
>
>
> --
>
> Stephen Weitzner, PhD
>
> Postdoctoral Research Scientist
>
> Quantum Simulations Group
>
> Lawrence Livermore National Laboratory
>
>
>
> T : (925) 422-4449
>
> E : weitzner1 at llnl.gov
>
>
>
>
>
> *From: *users <users-bounces at lists.quantum-espresso.org> on behalf of
> Antonio Crepaldi <antonio.crepaldi.lanza at gmail.com>
> *Reply-To: *Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org
> >
> *Date: *Wednesday, May 13, 2020 at 2:32 PM
> *To: *"users at lists.quantum-espresso.org" <users at lists.quantum-espresso.org
> >
> *Subject: *[QE-users] ESM does not converge
>
>
>
> Dear All,
>
>
>
> I'm computing a Cu slab with esm_bc='bc3' with total charge = -1. However,
> whenever the charge is !=0 i cannot converge the scf. Here you can find my
> input file
>
>
>
> &CONTROL
> calculation = 'scf'
> wf_collect = .true.
> nstep = 1000
> outdir = './Cu_esm3/'
> prefix = 'Cu_esm3'
> etot_conv_thr = 0.0001
> forc_conv_thr = 0.001
> pseudo_dir = '/homel/acrepaldi/pseudo'
> /
> &SYSTEM
> ibrav = 4
> ecutwfc = 34
> ecutrho = 340
> occupations = 'smearing'
> degauss = 0.002
> smearing = 'gaussian'
> ntyp = 1
> nat = 7
> celldm(3) = 11.710490425008139
> celldm(1) = 4.841111
> assume_isolated='esm',
> esm_bc='bc3'
> tot_charge = -1
> /
> &ELECTRONS
> electron_maxstep = 200
> conv_thr = 1e-08
> mixing_mode = 'local-TF'
> mixing_beta = 0.2
> /
> ATOMIC_SPECIES
> Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF
>
>
>
> ATOMIC_POSITIONS angstrom
> Cu 0.0000000000 0.0000000000 -6.2637166039
> Cu 1.2809033158 0.7395306152 -4.1821166321
> Cu 0.0000000013 1.4790602298 -2.0948941353
> Cu 0.0000000000 0.0000000000 0.0009999887
> Cu 1.2809033158 0.7395306152 2.0968941353
> Cu 0.0000000013 1.4790602298 4.1841166096
> Cu 0.0000000000 0.0000000000 6.2657166039
>
>
>
> K_POINTS automatic
> 11 11 1 1 1 0
>
>
>
> I do not understand where I am going wrong.
>
> Thank you very much for your help.
>
> Sincerely
>
>
>
> Antonio Crepaldi-Lanza
>
>
>
> --
>
> Departmente of Physics "Aldo Moro"
>
> University of Bari
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