[QE-users] 答复: 答复: 答复: DFT+U can not converge
LEUNG Clarence
liangxy123 at hotmail.com
Fri Dec 28 06:48:56 CET 2018
Dear QE users,
I have use scf_must_converge=.false., and get smooth convergence.
Total force = 0.011588 Total SCF correction = 0.010225
Total force = 0.009720 Total SCF correction = 0.002143
Total force = 0.008993 Total SCF correction = 0.001269
Total force = 0.010939 Total SCF correction = 0.000728
Total force = 0.010684 Total SCF correction = 0.002371
Total force = 0.010162 Total SCF correction = 0.002441
Total force = 0.009236 Total SCF correction = 0.001665
Total force = 0.008681 Total SCF correction = 0.002074
Total force = 0.008707 Total SCF correction = 0.001811
Total force = 0.007998 Total SCF correction = 0.001910
Total force = 0.006598 Total SCF correction = 0.000974
Total force = 0.007097 Total SCF correction = 0.000900
Total force = 0.007623 Total SCF correction = 0.001054
Total force = 0.007940 Total SCF correction = 0.001737
Total force = 0.007199 Total SCF correction = 0.001033
Total force = 0.007141 Total SCF correction = 0.001243
Total force = 0.006646 Total SCF correction = 0.000793
Total force = 0.006089 Total SCF correction = 0.001036
However, at the latest step, new conv_thr = 0.0000002856 Ry,
the scf can not reach the requirement and fluctuated between 0.0000043 and 0.0000046 for long time. The modeling unchanged.
estimated scf accuracy < 0.00000044 Ry
estimated scf accuracy < 0.00000044 Ry
estimated scf accuracy < 0.00000044 Ry
estimated scf accuracy < 0.00000045 Ry
estimated scf accuracy < 0.00000044 Ry
estimated scf accuracy < 0.00000043 Ry
estimated scf accuracy < 0.00000045 Ry
estimated scf accuracy < 0.00000045 Ry
estimated scf accuracy < 0.00000046 Ry
estimated scf accuracy < 0.00000044 Ry
estimated scf accuracy < 0.00000043 Ry
estimated scf accuracy < 0.00000042 Ry
estimated scf accuracy < 0.00000043 Ry
estimated scf accuracy < 0.00000042 Ry
estimated scf accuracy < 0.00000042 Ry
estimated scf accuracy < 0.00000043 Ry
estimated scf accuracy < 0.00000043 Ry
estimated scf accuracy < 0.00000044 Ry
estimated scf accuracy < 0.00000044 Ry
estimated scf accuracy < 0.00000043 Ry
estimated scf accuracy < 0.00000043 Ry
estimated scf accuracy < 0.00000050 Ry
estimated scf accuracy < 0.00000054 Ry
estimated scf accuracy < 0.00000044 Ry
estimated scf accuracy < 0.00000046 Ry
estimated scf accuracy < 0.00000045 Ry
estimated scf accuracy < 0.00000044 Ry
estimated scf accuracy < 0.00000044 Ry
estimated scf accuracy < 0.00000043 Ry
estimated scf accuracy < 0.00000044 Ry
Best regards,
LIANG Xiongyi
________________________________
发件人: users <users-bounces at lists.quantum-espresso.org> 代表 LEUNG Clarence <liangxy123 at hotmail.com>
发送时间: 2018年12月19日 21:15
收件人: Quantum Espresso users Forum
主题: [QE-users] 答复: 答复: DFT+U can not converge
Thanks very much. Both cases I will try with and without saturation.
________________________________
发件人: users <users-bounces at lists.quantum-espresso.org> 代表 Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
发送时间: 2018年12月19日 21:11
收件人: users at lists.quantum-espresso.org
主题: Re: [QE-users] 答复: DFT+U can not converge
Yes, I suppose so, but it is not easy to say exactly how it has to be
done in this case (H or OH saturation? surface reconstruction?). If
you are lucky, you may find something in literature...
Best
Giuseppe
LEUNG Clarence <liangxy123 at hotmail.com> ha scritto:
> Dear Giuseppe,
>
> Thanks for your suggest.
>
> My structure is (3 1 0) surface of Co3(PO4)2 with 15 angstrom
> vacuum. You mean that the unsaturated bond should be passivated by H
> or something？
>
> LIANG Xiongyi
> ________________________________
> 发件人: users <users-bounces at lists.quantum-espresso.org> 代表 Giuseppe
> Mattioli <giuseppe.mattioli at ism.cnr.it>
> 发送时间: 2018年12月19日 19:30
> 收件人: users at lists.quantum-espresso.org
> 主题: Re: [QE-users] DFT+U can not converge
>
>
> Dear Liang Xiongyi
>
> In my opinion, your initial structure is possibly wrong or missing
> necessary saturation (i.e. twofold-coordinated P atoms on the surface
> and P=O free terminations, which are likely unstable in gas phase).
> However, and generally speaking, if your calculation is going
> somewhere not so far from convergence, you can overcome a difficult
> initial step by using this very useful switch:
>
> scf_must_converge=.false.
>
> Coupled with a suitable electron_maxstep variable, it will calculate
> forces and move atoms when scf ends. If the structure is meaningful
> and not wrong (and this may not be the case) in a few steps you should
> recover an acceptably smooth convergence.
> HTH
> Giuseppe
>
> LEUNG Clarence <liangxy123 at hotmail.com> ha scritto:
>
>> Dear QEusers,
>>
>> When I use QE6.3 to perform DFT+U to relax a slab, it is very
>> difficult to converge and even can not converge (more than 300 scf
>> steps). Thanks for your suggestion in advances.
>>
>> The input file is:
>>
>> &CONTROL
>> calculation='relax',
>> nstep = 200 ,
>> wf_collect = .true. ,
>> etot_conv_thr = 3.5D-6 ,
>> forc_conv_thr = 4.0D-4,
>> /
>>
>> &SYSTEM
>> ibrav=0,
>> celldm(1)=9.6431795847d0,
>> nat=109,
>> ntyp=3,
>> ecutwfc=60,
>> ecutrho=480,
>> input_dft='PBE',
>> occupations='smearing',
>> smearing = 'gaussian' ,
>> degauss = 0.01 ,
>> nspin = 2 ,
>> starting_magnetization(1) = 0.5 ,
>> lda_plus_u = .true. ,
>> Hubbard_U(1) = 3.32 ,
>> vdw_corr = dft-d3 ,
>> /
>> &ELECTRONS
>> conv_thr=1d-05,
>> mixing_beta=0.3d0,
>> mixing_mode ='local-TF',
>> electron_maxstep = 600 ,
>> /
>> &IONS
>> /
>> &CELL
>> /
>>
>> ATOMIC_SPECIES
>> Co 58.933200d0 Co.pbe-spn-rrkjus_psl.0.3.1.UPF
>> O 15.999400d0 O.pbe-n-rrkjus_psl.1.0.0.UPF
>> P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF
>>
>> ATOMIC_POSITIONS {crystal}
>> O 0.175510868 0.823201091 0.004041902 0 0 0
>> Co 0.752963028 0.655948399 0.004313566 0 0 0
>> O 0.301125723 0.416151961 0.004879997 0 0 0
>> Co 0.846799898 0.775755648 0.005275182 0 0 0
>> Co 0.346800351 0.275755641 0.005275204 0 0 0
>> O 0.392474471 0.135359341 0.005670234 0 0 0
>> Co 0.940637166 0.895562903 0.006236666 0 0 0
>> O 0.518089326 0.728310212 0.006508330 0 0 0
>> O 0.902313840 0.059368885 0.017959393 0 0 0
>> O 0.807187857 0.964594997 0.020457557 0 0 0
>> O 0.036878250 0.705581722 0.023890599 0 0 0
>> P 0.893919682 0.538810250 0.026242849 0 0 0
>> Co 0.451343782 0.481124665 0.033750041 0 0 0
>> O 0.028914218 0.314809876 0.034323347 0 0 0
>> P 0.323165643 0.700374526 0.044655886 0 0 0
>> O 0.412931350 0.644218586 0.045243797 0 0 0
>> O 0.180081232 0.532598515 0.046685149 0 0 0
>> O 0.551818853 0.324973894 0.062282695 0 0 0
>> O 0.318968869 0.213353805 0.063724007 0 0 0
>> P 0.408734429 0.157197863 0.064311920 0 0 0
>> O 0.702985853 0.542762514 0.074644459 0 0 0
>> Co 0.280556437 0.376447725 0.075217763 0 0 0
>> P 0.837980537 0.318762141 0.082724954 0 0 0
>> O 0.695021832 0.151990660 0.085077236 0 0 0
>> O 0.924712372 0.892977386 0.088510276 0 0 0
>> O 0.829586379 0.798203506 0.091008410 0 0 0
>> O 0.213810893 0.129262179 0.102459474 0 0 0
>> Co 0.791263053 0.962009487 0.102731138 0 0 0
>> O 0.339425748 0.722213050 0.103297569 0 0 0
>> Co 0.885099923 0.081816736 0.103692754 0 0 0
>> Co 0.385100377 0.581816730 0.103692776 0 0 0
>> O 0.430774496 0.441420429 0.104087807 0 0 0
>> Co 0.978937191 0.201623991 0.104654238 0 0 0
>> O 0.556389351 0.034371300 0.104925902 0 0 0
>> O 0.940613865 0.365429972 0.116376965 0 0 0
>> O 0.845487883 0.270656085 0.118875129 0 0 0
>> O 0.075178275 0.011642810 0.122308171 0 0 0
>> P 0.932219708 0.844871338 0.124660421 0 0 0
>> Co 0.489643808 0.787185753 0.132167613 0 0 0
>> O 0.067214244 0.620870964 0.132740919 0 0 0
>> P 0.361354279 0.006083789 0.142115621
>> O 0.446802131 0.950135511 0.145110715
>> O 0.214381915 0.837791409 0.146887224
>> O 0.593110221 0.629859448 0.161855388
>> O 0.355569602 0.519337757 0.162613913
>> P 0.444333889 0.463046511 0.162481449
>> O 0.733915313 0.849462282 0.171314557
>> Co 0.331397450 0.684149370 0.174777754
>> P 0.880835007 0.624048906 0.181575275
>> O 0.729016571 0.457586972 0.184340848
>> O 0.943694570 0.199413194 0.185888622
>> O 0.842699539 0.103890146 0.188690045
>> O 0.246376254 0.435621465 0.201025875
>> Co 0.819907469 0.267437250 0.200281311
>> O 0.371654672 0.028624679 0.201597106
>> Co 0.919293748 0.386217687 0.198228118
>> Co 0.408991643 0.881622266 0.208931455
>> O 0.502982285 0.747275057 0.201700410
>> Co 0.015942502 0.506736170 0.203798000
>> O 0.581988259 0.338815157 0.205761317
>> O 0.989082264 0.670263393 0.214923633
>> O 0.891588821 0.575388161 0.217463006
>> O 0.102116329 0.316952504 0.225311380
>> P 0.946018990 0.150667428 0.220957196
>> Co 0.509889754 0.092572883 0.231027714
>> O 0.087929910 0.910622245 0.254736182
>> P 0.390071467 0.310008795 0.243522265
>> O 0.475452219 0.253683339 0.241349488
>> O 0.235229551 0.143749020 0.238654386
>> O 0.612387032 0.940393783 0.254302766
>> O 0.441611912 0.824444770 0.264038723
>> P 0.540200975 0.770461487 0.260363655
>> O 0.761099937 0.156388759 0.269996408
>> Co 0.350068981 0.991380761 0.270128489
>> P 0.873321153 0.936340371 0.286294166
>> O 0.833246668 0.765227606 0.276230271
>> O -0.000361722 0.500532992 0.288698932
>> O 0.881119075 0.405321157 0.282221320
>> O 0.360000301 0.737045056 0.298351129
>> Co 0.882972312 0.575549749 0.299644501
>> O 0.422605865 0.327653597 0.304586136
>> Co 0.978817281 0.686215697 0.299070830
>> Co 0.413208161 0.191270814 0.293687127
>> O 0.508789991 0.058470538 0.306778792
>> Co 0.104885226 0.777001345 0.337018699
>> O 0.655258778 0.642479617 0.299146914
>> O -0.013826595 0.991404406 0.298780328
>> O 0.795664337 0.914010571 0.342626007
>> O 0.182057906 0.620327437 0.315087245
>> P -0.025531312 0.449691921 0.318993246
>> Co 0.536676633 0.394337417 0.322803232
>> O 0.111523355 0.238614584 0.330445421
>> P 0.458259125 0.623697091 0.344422574
>> O 0.563543106 0.565239764 0.345713118
>> O 0.245933114 0.438564927 0.345886633
>> O 0.755827316 0.261536514 0.398125722
>> O 0.347085887 0.142061029 0.350995120
>> P 0.418798485 0.087516712 0.363471914
>> O 0.760091719 0.450332386 0.364446953
>> Co 0.425302156 0.268828519 0.364933404
>> P 1.000978059 0.228830728 0.389926937
>> O 0.665322447 0.083338404 0.398947262
>> O 0.175348426 0.819170270 0.393432843
>> O 0.972375724 0.715594688 0.364967608
>> O 0.192491280 0.055768375 0.386972733
>> Co 0.947698792 0.864533921 0.380242742
>> O 0.461116896 0.646777652 0.398656956
>> Co -0.128695091 0.044030025 0.349922760
>> Co 0.459662371 0.500794114 0.364054027
>>
>>
>> K_POINTS {automatic}
>> 3 3 1 0 0 0
>>
>> CELL_PARAMETERS {alat}
>> 1.000000000000d0 0.000000000000d0 0.000000000000d0
>> -0.125138500246d0 5.222389311845d0 0.000000000000d0
>> 0.000000000000d0 0.000000000000d0 4.847983163860d0
>>
>> LIANG Xiongyi
>> CIty University of Hong Kong
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
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