[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    &nbsp ;         = &nb! sp;&nbsp ; -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 =&nbsp ;    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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>
>
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