[Pw_forum] Convergence Problem for Ni111-3 layer system
Arles V. Gil Rebaza
arvifis at gmail.com
Sat Jul 11 13:26:39 CEST 2015
dear Youssef
1) starting_magnetization(1) = 3 ..?? must be between 0 to 1, read the QE
manual
2) diagonalization='cg' try with "david", is faster that "cg"
3) why ion_dynamics = 'damp' , try with default "bfgs"
4) try to use US pseudos, an converge the "ecutwfc" value
Best
Arles V. Gil Rebaza
Instituto de Fisica La Plata
La Plata - Argentina
2015-07-11 6:43 GMT-03:00 YousafMasood <masyousaf1 at unist.ac.kr>:
> Dear Youssef,
>
> Sorry for late follow up. I was going through calculation so thought
> should report success or failure. Calculation is still running. Suspecting
> it will not converge. I reduce the convergence criteria. Kindly check the
> modified input file after incorporating few advises from you and others. Is
> there any way to reduce the computational time too in my case ? Many thanks
> for your support and help. I am attaching iput file, Total energy, scf etc.
> Kindly share your expert opinion.
>
> Masood Yousaf
>
> /
> &system
> ibrav= 0
> nat= 20, ntyp= 4
> nspin =2
> starting_magnetization(1) = 3
> ecutwfc =60.0
> occupations='smearing'
> degauss=0.002
> smearing='mv',
> /
> &electrons
> conv_thr=1.0D-9
> mixing_mode='plain'
> & nbsp; scf_must_converge=.false.
> mixing_beta=0.1D0
> diagonalization='cg'
> ! electron_maxstep=400
> /
> &ions
> ion_dynamics = 'damp'
> /
> ! &cell
> ! cell_dynamics = 'damp-w'
> ! cell_factor = 10.1D0
> /
> CELL_PARAMETERS {angstrom}
> 4.9363447999999996 0.0000000000000000 0.0000000000000000
> 2.4681723999999998 4.2750000000000004 0.0000000000000000
> 0.0000000000000000 0.0000000000000000 24.0000000000000000
> ATOMIC_SPECIES
> Ni 58.6934 Ni.pbe-mt_fhi.UPF
> C 12.0111 C.pbe-mt_fhi.UPF
> O 15.9994 O.pbe-mt_fhi.UPF
> H 1.0079 H.pbe-mt_fhi.UPF
> ATOMIC_POSITIONS {angstrom}
> Ni 3.405403921 &nb sp; 3.130350917 14.125611319
> Ni &n! bsp;&nbs p; 4.629231951 2.413953476 11.993008972
> Ni 3.405335257 1.693362450 9.952775371
> Ni 5.875912644 3.121368147 14.007672166
> Ni 2.180126938 2.413095897 11.992165894
> Ni 5.873608812 1.692968740 9.939562247
> Ni 2.174105005 0.985635204 14.000549963
> Ni 3.403748259 0.271476931 11.980366231
> Ni 4.638154877 3.830367033 9.957550283
> Ni 4.637721775 0.985632002 14.002757397
> Ni 0.936925856 0.263591625 11.992128235
> Ni &nb sp; 7.109452037 3.829909532 9.959948515
> C 3.410796313 2.964670060 15.863641211
> O 3.491259539 2.778273408 16.996923216
> H 5.658836330 2.633353812 16.273547156
> H 6.240276767 2.196239539 16.454541239
> H 5.182202451 0.924687802 16.798637017
> H 4.870843632 0.455836653 17.307149238
> H 3.154834438 0.288028437 16.530522777
> H 2.698159980 -0.182844444 16.905529536
> K_POINTS {automatic}
> 5 5 1 0 0 0
>
> ! total energy   ; = &nb! sp;  ; -884.51570952 Ry
> ! total energy = -884.51925115 Ry
> ! total energy = -884.52294577 Ry
> ! total energy = -884.52558122 Ry
> ! total energy = -884.53718613 Ry
> ! total energy = -884.52346777 Ry
> ! total energy = -884.53779873 Ry
> ! total energy = -884.53477074 Ry
> ! total energy = -884.54152710 Ry
> ! total energy = -884.54220774 Ry
> ! total energy = -884.54456334 Ry
> ! total energy = -884.54604077 Ry
> ! total energy = -884.54809193 Ry
> ! total energy = -884.55287347 Ry
> ! total energy &nbs! p; = -884.55752065 Ry
> ! total energy = -884.55912769 Ry
> ! total energy = -884.56152035 Ry
> ! total energy = -884.56460789 Ry
> ! total energy = -884.56881765 Ry
> ! total energy = -884.57155725 Ry
> ! total energy = -884.57267502 R y
>
> ...................................................................
>
> Total force = 0.089496 Total SCF correction = 0.034628
> Total force = 0.197707 Total SCF correction = 0.162788
> Total force = 0.078250 Total SCF correction = 0.066883
> Total force = 0.101765 Total SCF correction = 0.035117
> Total force = 0.155583 Total SCF correction = 0.063486
> Total force = 0.300181 Total SCF correction = 0.002450
> Total forc! e =  ; 0.120349 Total SCF correction =
> 0.012629
> Total force = 0.095108 Total SCF correction = 0.025083
> Total force = 0.030481 Total SCF correction = 0.012054
> Total force = 0.053816 Total SCF correction = 0.010666
> Total force = 0.056327 Total SCF correction = 0.015080
> Total force = 0.145837 Total SCF correction = 0.016311
> Total force = 0.173223 Total S CF correction = 0.007079
> Total force = 0.111422 Total SCF correction = 0.002340
> Total force = 0.027879 Total SCF correction = 0.001915
> Total force = 0.038896 Total SCF correction = 0.018196
> Total force = 0.053953 Total SCF correction = 0.009868
> Total force = 0.064131 Total SCF correction = 0.007218
> Total force = 0.062632 Total SCF correction = 0.010755
> & nbsp; Total force = 0.06! 8752&nbs p; Total SCF correction
> = 0.028441
> Total force = 0.044486 Total SCF correction = 0.011410
>
> .........................................................................................
> I also get these in different iterations
>
> c_bands: 4 eigenvalues not converged
> c_bands: 4 eigenvalues not converged
> c_bands: 5 eigenvalues not converged
> c_bands: 4 eigenvalues not converged
> c_bands: 1 eigenvalues not converged
> c_bands: 3 eigenvalues not converged
>
>
>
> ------------ Original Message ------------
> *From :* "Youssef"<aharbil at gmail.com>
> *To :* pw_forum at pwscf.org
> *Subject :* Re: [Pw_forum] Convergence Problem for Ni111-3 layer system
> *Date :* 2015/07/09 21:12
>
> Dear Massoud,
>
>
> If I was you, first thing I do is to minimize the electronic convergence
> threshold to 1.0D-9 Ry, the calculated forces are simply wrong (>10x scf
> Correction).
> ! conv_thr=1.0D-8 is ignored, QE took the default value of 1.0D-6 which
> isn't enough in your case.
>
> Youssef Aharbil,
> Laboratory of Physics and Chemistry of Materials
> Faculty of sciences Ben msik, Casablanca
> Morocco
>
>
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--
###---------> Arles V. <---------###
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