[Pw_forum] SCF do not converge
Bahadır SALMANKURT
bsalmankurt at gmail.com
Wed Jul 20 16:11:03 CEST 2016
Dear Regina,
Please add the following to the &electrons section and reduce mixing_beta
to 0.5 or less
* mixing_mode='local-TF'*
I calculated this with 6x6x1 mesh in order to gain time.
result;
one-electron contribution = -9188.05659192 Ry
hartree contribution = 4706.16324373 Ry
xc contribution = -553.52233265 Ry
ewald contribution = 3996.04511660 Ry
smearing contrib. (-TS) = -0.00116989 Ry
convergence has been achieved in 21 iterations
Bests
2016-07-20 16:34 GMT+03:00 Regina Lelis de Sousa <rlsousa at mail.uft.edu.br>:
> Dear all,
> I am studying Pt(111) and Pt(100) surfaces (using a slab model) with
> PWSCF. I ran a structural relaxations for slabs containing 4 - 9 atomic
> planes (layers) and everything was fine. In all calculations a vacuum
> region of the order of 15 Angstroms was used. However, in the calculations
> with 10 atomic planes or more the SCF procedure does not converge and i do
> not understand the reason. I did some changes on SCF procedure (for
> example: I tested cg method among other things). Does anyone notice some
> mistake with the input file or with my atomic coordinates? Any help would
> be appreciated.
>
>
> The inputs and outputs are:
>
> 1 - First Try:
> $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
> &control
> calculation = 'relax'
> restart_mode='from_scratch',
> prefix='Pt_100_12_layers_15_vacuo',
> tprnfor = .true.,
> tstress =.true.,
> verbosity ='high',
> pseudo_dir = '/home/rlsousa/Pseudopot',
> /
> &system
> ibrav= 6,
> A = 2.831157456,
> C=37.2,
> nat= 12,
> ntyp= 1,
> ecutwfc =35.0,
> ecutrho = 350.0,
> occupations='smearing',
> smearing='marzari-vanderbilt',
> degauss=0.01, !I tested this.
> /
> &electrons
> mixing_beta = 0.7,
> conv_thr = 1.0d-8
> electron_maxstep = 600,
> /
> &ions
> /
> ATOMIC_SPECIES
> Pt 195.084 Pt.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS {angstrom}
> Pt 0.000000 0.000000 0.000000
> Pt 1.414214 1.414214 2.000000
> Pt 0.000000 0.000000 4.000000
> Pt 1.414214 1.414214 6.000000
> Pt 0.000000 0.000000 8.000000
> Pt 1.414214 1.414214 10.000000
> Pt 0.000000 0.000000 12.000000
> Pt 1.414214 1.414214 14.000000
> Pt 0.000000 0.000000 16.000000
> Pt 1.414214 1.414214 18.000000
> Pt 0.000000 0.000000 20.000000
> Pt 1.414214 1.414214 22.000000
> K_POINTS AUTOMATIC
> 16 16 1 1 1 1
> $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
> OUTPUT:
>
> Program PWSCF v.5.0.1 starts on 3Mar2016 at 1:58: 2
> ...
>
> ...
>
> Self-consistent Calculation
>
> iteration # 1 ecut= 35.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 4.0
>
> total cpu time spent up to now is 212.7 secs
>
> total energy = -1037.38592080 Ry
> Harris-Foulkes estimate = -1039.73360971 Ry
> estimated scf accuracy < 2.83017780 Ry
>
> iteration # 2 ecut= 35.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.36E-03, avg # of iterations = 8.9
>
> total cpu time spent up to now is 627.5 secs
>
> total energy = -1004.47885510 Ry
> Harris-Foulkes estimate = -1113.67210149 Ry
> estimated scf accuracy < 4035.50057863
>
> ...
>
>
> iteration #600 ecut= 35.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.92E-05, avg # of iterations = 11.5
>
> total cpu time spent up to now is 250301.6 secs
>
> total energy = -1025.14170975 Ry
> Harris-Foulkes estimate = -1050.93732899 Ry
> estimated scf accuracy < 312.87625423 Ry
>
> End of self-consistent calculation
>
> convergence NOT achieved after 600 iterations: stopping
>
>
>
> ===================================================================================
> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
> = EXIT CODE: 1
> = CLEANING UP REMAINING PROCESSES
> = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
>
> ===================================================================================
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 2 - Second Try:
> I did:
> &electrons
> diagonalization='cg'
> mixing_beta = 0.5,
> conv_thr = 1.0d-8
> electron_maxstep = 300,
>
> and this work fine only for Pt(100) with 10 atomic plane.
>
> $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 3 - Third Try:
> For Pt(111) with 10 atomic planes:
> $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
> &control
> calculation = 'relax'
> restart_mode='from_scratch',
> prefix='Pt_111_10_layers',
> tprnfor = .true.,
> tstress =.true.,
> verbosity ='high',
> pseudo_dir = '/home/rlsousa/pseudo/'
> /
> &system
> ibrav= 4,
> A = 2.831157456,
> C=36.0,
> nat= 10,
> ntyp= 1,
> ecutwfc =35.0,
> ecutrho = 350.0,
> occupations='smearing',
> smearing='marzari-vanderbilt',
> degauss=0.01,
> /
> &electrons
> mixing_beta = 0.7,
> conv_thr = 1.0d-8
> electron_maxstep = 600,
> /
> &ions
> /
> ATOMIC_SPECIES
> Pt 195.084 Pt.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS {angstrom}
> Pt -0.000000000 -0.000000000 -20.784609691
> Pt 0.000000000 -0.000000000 -13.856406461
> Pt 0.000000000 -0.000000000 -6.928203230
> Pt 0.000000000 0.000000000 0.000000000
> Pt 1.414213562 0.816496581 -16.165807537
> Pt 1.414213562 0.816496581 -9.237604307
> Pt 1.414213562 0.816496581 -2.309401077
> Pt -0.000000000 1.632993162 -18.475208614
> Pt -0.000000000 1.632993162 -11.547005384
> Pt -0.000000000 1.632993162 -4.618802154
> K_POINTS AUTOMATIC
> 16 16 1 1 1 1
> $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
> And the output is:
> $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
> Self-consistent Calculation
>
> iteration # 1 ecut= 35.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 3.7
>
> total cpu time spent up to now is 619.8 secs
>
> total energy = -864.90667968 Ry
> Harris-Foulkes estimate = -866.46381391 Ry
> estimated scf accuracy < 1.92161923 Ry
>
> iteration # 2 ecut= 35.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.92E-03, avg # of iterations = 8.8
>
> total cpu time spent up to now is 1789.4 secs
>
> total energy = -834.69092069 Ry
> Harris-Foulkes estimate = -912.73406647 Ry
> estimated scf accuracy < 3297.67106012 Ry
> iteration #154 ecut= 35.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 8.37E-05, avg # of iterations = 7.2
>
> negative rho (up, down): 0.577E-07 0.000E+00
>
> total cpu time spent up to now is 143089.7 secs
>
> total energy = -862.54326840 Ry
> Harris-Foulkes estimate = -876.81955048 Ry
> estimated scf accuracy < 354.34333068 Ry
>
> iteration #155 ecut= 35.00 Ry beta=0.70
> Davidson diagonalization with overlap
> $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
>
> 4 - fourth Try:
> The atomic positions for input file was optimized with a PCFF force field:
> a - For Pt(100) with 16 atomic planes, the atomic positions for input were:
> Pt 0.000001863 -0.000006550 1.917081940
> Pt -0.000000583 -0.000002969 5.858730954
> Pt -0.000001806 0.000000728 9.775507899
> Pt -0.000003453 0.000006845 13.688807549
> Pt -0.000001863 0.000006007 17.601709335
> Pt -0.000000324 0.000000339 21.516053222
> Pt 0.000003440 -0.000003229 25.439026038
> Pt 0.000005016 -0.000002994 29.455726011
> Pt 1.382821195 1.382814326 -0.121704445
> Pt 1.382818575 1.382816058 3.895001445
> Pt 1.382817093 1.382818978 7.817973036
> Pt 1.382816565 1.382824166 11.732314256
> Pt 1.382814960 1.382827050 15.645213637
> Pt 1.382818406 1.382822391 19.558517247
> Pt 1.382820459 1.382816862 23.475296312
> Pt 1.382823964 1.382815499 27.416943612
>
> But I get the same result.
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 5 - fifth try - I did not have any throuble for these cases.
> a - For Pt(100) with 9 atomic planes:
> $$$$$$$$$$$$$$$$$$$$$$$$$$$
> .....
> &system
> ibrav= 6,
> A = 2.831157456,
> C=33.2,
> nat= 9,
> ntyp= 1,
> ecutwfc =35.0,
> ecutrho = 350.0,
> occupations='smearing',
> smearing='marzari-vanderbilt',
> degauss=0.01,
> /
> &electrons
> diagonalization='cg'
> mixing_beta = 0.5,
> conv_thr = 1.0d-8
> electron_maxstep = 300,
> /
> &ions
> /
> ATOMIC_SPECIES
> Pt 195.084 Pt.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS {angstrom}
> Pt 0.000000000 -0.000000000 2.001930636
> Pt 0.000000000 -0.000000000 6.005791907
> Pt 0.000000000 -0.000000000 10.009653178
> Pt 0.000000000 -0.000000000 14.013514450
> Pt 1.415578728 1.415578728 -0.000000000
> Pt 1.415578728 1.415578728 4.003861271
> Pt 1.415578728 1.415578728 8.007722543
> Pt 1.415578728 1.415578728 12.011583814
> Pt 1.415578728 1.415578728 16.015445086
>
> .....
> $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
>
> Atomic positions for Pt(100) with 9 atomic planes:
> $$$$$$$$$$$$$$$$$$$$$$$$$$$
> b - For Pt(111) with 9 atomic planes:
> &system
> ibrav= 4,
> A = 2.831157456,
> C=36.0,
> nat= 9,
> ntyp= 1,
> ecutwfc =35.0,
> ecutrho = 350.0,
> occupations='smearing',
> smearing='marzari-vanderbilt',
> degauss=0.01,
> /
> &electrons
> mixing_beta = 0.7,
> conv_thr = 1.0d-8
> electron_maxstep = 600,
> /
> &ions
> /
> ATOMIC_SPECIES
> Pt 195.084 Pt.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS {angstrom}
> Pt 0.000000000 -0.000000000 -13.856406461
> Pt 0.000000000 -0.000000000 -6.928203230
> Pt 0.000000000 0.000000000 0.000000000
> Pt 1.414213562 0.816496581 -16.165807537
> Pt 1.414213562 0.816496581 -9.237604307
> Pt 1.414213562 0.816496581 -2.309401077
> Pt -0.000000000 1.632993162 -18.475208614
> Pt -0.000000000 1.632993162 -11.547005384
> Pt -0.000000000 1.632993162 -4.618802154
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Thanks in advance,
> regards
>
> R. Lelis-Sousa.
> UFT/TO/Brazil.
>
>
>
> --
> Tenha uma ótima semana,
>
> Atenciosamente,
>
>
> Dra. Regina Lélis de Sousa
> Professor Adjunto -- Universidade Federal do Tocantins
> Campus de Araguaína
> Rua Paraguai SN -- Esquina com a Urixamas
> Telefone: +55(63)2112-2283
> Caixa Postal 132
> CEP: 77.838-824
> Tocantins.
> "Success is knowing that you have done your best and have exploited your
> God-given or gene-given abilities to the next maximum extent. More than
> this, no
> one can do...". Prof. Alan Graham MacDiarmid
>
>
> _______________________________________________
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> Pw_forum at pwscf.org
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>
--
Bahadır SALMANKURT
Ph.D. Candidate
Department of Physics, Sakarya University, TURKEY
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