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<div>Thanks very much. Both cases I will try with and without saturation.</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>发件人:</b> users <users-bounces@lists.quantum-espresso.org> 代表 Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
<b>发送时间:</b> 2018年12月19日 21:11<br>
<b>收件人:</b> users@lists.quantum-espresso.org<br>
<b>主题:</b> Re: [QE-users] 答复: DFT+U can not converge</font>
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Yes, I suppose so, but it is not easy to say exactly how it has to be <br>
done in this case (H or OH saturation? surface reconstruction?). If <br>
you are lucky, you may find something in literature...<br>
Best<br>
Giuseppe<br>
<br>
LEUNG Clarence <liangxy123@hotmail.com> ha scritto:<br>
<br>
> Dear Giuseppe,<br>
><br>
> Thanks for your suggest.<br>
><br>
> My structure is (3 1 0) surface of Co3(PO4)2 with 15 angstrom <br>
> vacuum. You mean that the unsaturated bond should be passivated by H <br>
> or something？<br>
><br>
> LIANG Xiongyi<br>
> ________________________________<br>
> 发件人: users <users-bounces@lists.quantum-espresso.org> 代表 Giuseppe <br>
> Mattioli <giuseppe.mattioli@ism.cnr.it><br>
> 发送时间: 2018年12月19日 19:30<br>
> 收件人: users@lists.quantum-espresso.org<br>
> 主题: Re: [QE-users] DFT+U can not converge<br>
><br>
><br>
> Dear Liang Xiongyi<br>
><br>
> In my opinion, your initial structure is possibly wrong or missing<br>
> necessary saturation (i.e. twofold-coordinated P atoms on the surface<br>
> and P=O free terminations, which are likely unstable in gas phase).<br>
> However, and generally speaking, if your calculation is going<br>
> somewhere not so far from convergence, you can overcome a difficult<br>
> initial step by using this very useful switch:<br>
><br>
> scf_must_converge=.false.<br>
><br>
> Coupled with a suitable electron_maxstep variable, it will calculate<br>
> forces and move atoms when scf ends. If the structure is meaningful<br>
> and not wrong (and this may not be the case) in a few steps you should<br>
> recover an acceptably smooth convergence.<br>
> HTH<br>
> Giuseppe<br>
><br>
> LEUNG Clarence <liangxy123@hotmail.com> ha scritto:<br>
><br>
>> Dear QEusers,<br>
>><br>
>> When I use QE6.3 to perform DFT+U to relax a slab, it is very<br>
>> difficult to converge and even can not converge (more than 300 scf<br>
>> steps). Thanks for your suggestion in advances.<br>
>><br>
>> The input file is:<br>
>><br>
>> &CONTROL<br>
>> calculation='relax',<br>
>> nstep = 200 ,<br>
>> wf_collect = .true. ,<br>
>> etot_conv_thr = 3.5D-6 ,<br>
>> forc_conv_thr = 4.0D-4,<br>
>> /<br>
>><br>
>> &SYSTEM<br>
>> ibrav=0,<br>
>> celldm(1)=9.6431795847d0,<br>
>> nat=109,<br>
>> ntyp=3,<br>
>> ecutwfc=60,<br>
>> ecutrho=480,<br>
>> input_dft='PBE',<br>
>> occupations='smearing',<br>
>> smearing = 'gaussian' ,<br>
>> degauss = 0.01 ,<br>
>> nspin = 2 ,<br>
>> starting_magnetization(1) = 0.5 ,<br>
>> lda_plus_u = .true. ,<br>
>> Hubbard_U(1) = 3.32 ,<br>
>> vdw_corr = dft-d3 ,<br>
>> /<br>
>> &ELECTRONS<br>
>> conv_thr=1d-05,<br>
>> mixing_beta=0.3d0,<br>
>> mixing_mode ='local-TF',<br>
>> electron_maxstep = 600 ,<br>
>> /<br>
>> &IONS<br>
>> /<br>
>> &CELL<br>
>> /<br>
>><br>
>> ATOMIC_SPECIES<br>
>> Co 58.933200d0 Co.pbe-spn-rrkjus_psl.0.3.1.UPF<br>
>> O 15.999400d0 O.pbe-n-rrkjus_psl.1.0.0.UPF<br>
>> P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF<br>
>><br>
>> ATOMIC_POSITIONS {crystal}<br>
>> O 0.175510868 0.823201091 0.004041902 0 0 0<br>
>> Co 0.752963028 0.655948399 0.004313566 0 0 0<br>
>> O 0.301125723 0.416151961 0.004879997 0 0 0<br>
>> Co 0.846799898 0.775755648 0.005275182 0 0 0<br>
>> Co 0.346800351 0.275755641 0.005275204 0 0 0<br>
>> O 0.392474471 0.135359341 0.005670234 0 0 0<br>
>> Co 0.940637166 0.895562903 0.006236666 0 0 0<br>
>> O 0.518089326 0.728310212 0.006508330 0 0 0<br>
>> O 0.902313840 0.059368885 0.017959393 0 0 0<br>
>> O 0.807187857 0.964594997 0.020457557 0 0 0<br>
>> O 0.036878250 0.705581722 0.023890599 0 0 0<br>
>> P 0.893919682 0.538810250 0.026242849 0 0 0<br>
>> Co 0.451343782 0.481124665 0.033750041 0 0 0<br>
>> O 0.028914218 0.314809876 0.034323347 0 0 0<br>
>> P 0.323165643 0.700374526 0.044655886 0 0 0<br>
>> O 0.412931350 0.644218586 0.045243797 0 0 0<br>
>> O 0.180081232 0.532598515 0.046685149 0 0 0<br>
>> O 0.551818853 0.324973894 0.062282695 0 0 0<br>
>> O 0.318968869 0.213353805 0.063724007 0 0 0<br>
>> P 0.408734429 0.157197863 0.064311920 0 0 0<br>
>> O 0.702985853 0.542762514 0.074644459 0 0 0<br>
>> Co 0.280556437 0.376447725 0.075217763 0 0 0<br>
>> P 0.837980537 0.318762141 0.082724954 0 0 0<br>
>> O 0.695021832 0.151990660 0.085077236 0 0 0<br>
>> O 0.924712372 0.892977386 0.088510276 0 0 0<br>
>> O 0.829586379 0.798203506 0.091008410 0 0 0<br>
>> O 0.213810893 0.129262179 0.102459474 0 0 0<br>
>> Co 0.791263053 0.962009487 0.102731138 0 0 0<br>
>> O 0.339425748 0.722213050 0.103297569 0 0 0<br>
>> Co 0.885099923 0.081816736 0.103692754 0 0 0<br>
>> Co 0.385100377 0.581816730 0.103692776 0 0 0<br>
>> O 0.430774496 0.441420429 0.104087807 0 0 0<br>
>> Co 0.978937191 0.201623991 0.104654238 0 0 0<br>
>> O 0.556389351 0.034371300 0.104925902 0 0 0<br>
>> O 0.940613865 0.365429972 0.116376965 0 0 0<br>
>> O 0.845487883 0.270656085 0.118875129 0 0 0<br>
>> O 0.075178275 0.011642810 0.122308171 0 0 0<br>
>> P 0.932219708 0.844871338 0.124660421 0 0 0<br>
>> Co 0.489643808 0.787185753 0.132167613 0 0 0<br>
>> O 0.067214244 0.620870964 0.132740919 0 0 0<br>
>> P 0.361354279 0.006083789 0.142115621<br>
>> O 0.446802131 0.950135511 0.145110715<br>
>> O 0.214381915 0.837791409 0.146887224<br>
>> O 0.593110221 0.629859448 0.161855388<br>
>> O 0.355569602 0.519337757 0.162613913<br>
>> P 0.444333889 0.463046511 0.162481449<br>
>> O 0.733915313 0.849462282 0.171314557<br>
>> Co 0.331397450 0.684149370 0.174777754<br>
>> P 0.880835007 0.624048906 0.181575275<br>
>> O 0.729016571 0.457586972 0.184340848<br>
>> O 0.943694570 0.199413194 0.185888622<br>
>> O 0.842699539 0.103890146 0.188690045<br>
>> O 0.246376254 0.435621465 0.201025875<br>
>> Co 0.819907469 0.267437250 0.200281311<br>
>> O 0.371654672 0.028624679 0.201597106<br>
>> Co 0.919293748 0.386217687 0.198228118<br>
>> Co 0.408991643 0.881622266 0.208931455<br>
>> O 0.502982285 0.747275057 0.201700410<br>
>> Co 0.015942502 0.506736170 0.203798000<br>
>> O 0.581988259 0.338815157 0.205761317<br>
>> O 0.989082264 0.670263393 0.214923633<br>
>> O 0.891588821 0.575388161 0.217463006<br>
>> O 0.102116329 0.316952504 0.225311380<br>
>> P 0.946018990 0.150667428 0.220957196<br>
>> Co 0.509889754 0.092572883 0.231027714<br>
>> O 0.087929910 0.910622245 0.254736182<br>
>> P 0.390071467 0.310008795 0.243522265<br>
>> O 0.475452219 0.253683339 0.241349488<br>
>> O 0.235229551 0.143749020 0.238654386<br>
>> O 0.612387032 0.940393783 0.254302766<br>
>> O 0.441611912 0.824444770 0.264038723<br>
>> P 0.540200975 0.770461487 0.260363655<br>
>> O 0.761099937 0.156388759 0.269996408<br>
>> Co 0.350068981 0.991380761 0.270128489<br>
>> P 0.873321153 0.936340371 0.286294166<br>
>> O 0.833246668 0.765227606 0.276230271<br>
>> O -0.000361722 0.500532992 0.288698932<br>
>> O 0.881119075 0.405321157 0.282221320<br>
>> O 0.360000301 0.737045056 0.298351129<br>
>> Co 0.882972312 0.575549749 0.299644501<br>
>> O 0.422605865 0.327653597 0.304586136<br>
>> Co 0.978817281 0.686215697 0.299070830<br>
>> Co 0.413208161 0.191270814 0.293687127<br>
>> O 0.508789991 0.058470538 0.306778792<br>
>> Co 0.104885226 0.777001345 0.337018699<br>
>> O 0.655258778 0.642479617 0.299146914<br>
>> O -0.013826595 0.991404406 0.298780328<br>
>> O 0.795664337 0.914010571 0.342626007<br>
>> O 0.182057906 0.620327437 0.315087245<br>
>> P -0.025531312 0.449691921 0.318993246<br>
>> Co 0.536676633 0.394337417 0.322803232<br>
>> O 0.111523355 0.238614584 0.330445421<br>
>> P 0.458259125 0.623697091 0.344422574<br>
>> O 0.563543106 0.565239764 0.345713118<br>
>> O 0.245933114 0.438564927 0.345886633<br>
>> O 0.755827316 0.261536514 0.398125722<br>
>> O 0.347085887 0.142061029 0.350995120<br>
>> P 0.418798485 0.087516712 0.363471914<br>
>> O 0.760091719 0.450332386 0.364446953<br>
>> Co 0.425302156 0.268828519 0.364933404<br>
>> P 1.000978059 0.228830728 0.389926937<br>
>> O 0.665322447 0.083338404 0.398947262<br>
>> O 0.175348426 0.819170270 0.393432843<br>
>> O 0.972375724 0.715594688 0.364967608<br>
>> O 0.192491280 0.055768375 0.386972733<br>
>> Co 0.947698792 0.864533921 0.380242742<br>
>> O 0.461116896 0.646777652 0.398656956<br>
>> Co -0.128695091 0.044030025 0.349922760<br>
>> Co 0.459662371 0.500794114 0.364054027<br>
>><br>
>><br>
>> K_POINTS {automatic}<br>
>> 3 3 1 0 0 0<br>
>><br>
>> CELL_PARAMETERS {alat}<br>
>> 1.000000000000d0 0.000000000000d0 0.000000000000d0<br>
>> -0.125138500246d0 5.222389311845d0 0.000000000000d0<br>
>> 0.000000000000d0 0.000000000000d0 4.847983163860d0<br>
>><br>
>> LIANG Xiongyi<br>
>> CIty University of Hong Kong<br>
><br>
><br>
><br>
> GIUSEPPE MATTIOLI<br>
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
> Via Salaria Km 29,300 - C.P. 10<br>
> I-00015 - Monterotondo Scalo (RM)<br>
> Mob (*preferred*) +39 373 7305625<br>
> Tel + 39 06 90672342 - Fax +39 06 90672316<br>
> E-mail: <giuseppe.mattioli@ism.cnr.it><br>
><br>
> _______________________________________________<br>
> users mailing list<br>
> users@lists.quantum-espresso.org<br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <giuseppe.mattioli@ism.cnr.it><br>
<br>
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