[Pw_forum] Pw_forum Digest, Vol 108, Issue 21
Regina Lelis de Sousa
rlsousa at mail.uft.edu.br
Fri Jul 22 12:26:30 CEST 2016
Dear, Bahad?r SALMANKURT.
Thank you very much.
Best regard,
2016-07-21 7:00 GMT-03:00 <pw_forum-request at pwscf.org>:
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> Today's Topics:
>
> 1. Re: Nickel doped graphene supercell scf calculation with
> nspin=2 stopped (?????? ?????????)
> 2. How to get the real-space Hamiltonian by using wannier_ham.x
> ? ( ?? )
> 3. SCF do not converge (Regina Lelis de Sousa)
> 4. Re: SCF do not converge (Bahad?r SALMANKURT)
> 5. Re: SCF do not converge (Arles V. Gil Rebaza)
> 6. Vc_Relax distorts the whole structure
> (Mofrad, Amir Mehdi (MU-Student))
> 7. Fortran runtime error: Bad real number in item 13 of list
> input (efi dwi indari)
> 8. Re: absorption spectrum &dielectric constant of turboTDDFT
> (Manu Hegde)
> 9. Free computational material science consultancy (Gabriele Mogni)
> 10. Re: absorption spectrum &dielectric constant of turboTDDFT
> (dario rocca)
> 11. Subject: Relaxing a 2x2x2 supercell ...while reading input
> file getting "wrong number of columns in Atomic positions error"
> for silver atom created from Xcrysden (Md Mahabul Islam)
> 12. Re: Subject: Relaxing a 2x2x2 supercell ...while reading
> input file getting "wrong number of columns in Atomic positions
> error" for silver atom created from Xcrysden (Matteo Cococcioni)
> 13. Re: Subject: Relaxing a 2x2x2 supercell ...while reading
> input file getting "wrong number of columns in Atomic positions
> error" for silver atom created from Xcrysden (Phanikumar Pentyala)
> 14. Re: Subject: Relaxing a 2x2x2 supercell ...while reading
> input file getting "wrong number of columns in Atomic positions
> error" for silver atom created from Xcrysden (Dae Kwang Jun)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 20 Jul 2016 15:44:18 +0400
> From: ?????? ????????? <ars21031960 at gmail.com>
> Subject: Re: [Pw_forum] Nickel doped graphene supercell scf
> calculation with nspin=2 stopped
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAJ_PVdKK00e+FVr66bCyOEv_65=
> UJiUKPgD-dF21F+EFbKdFOQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi Rolly!
> I calculated the same object with SIESTA,
>
> https://www.researchgate.net/publication/285619763_Doping_graphene_with_a_monovacancy_bonding_and_magnetism
> and other 49 elements of periodic table
> interesting to compare (note spins are not correct).
>
> 2016-07-19 19:00 GMT+04:00 Rolly Ng <rollyng at gmail.com>:
>
> > Dear Prof. Paolo,
> >
> > I can confirm that pw.x with CPU works okay for nspin=2, so I would like
> > to report the bug for the pw-gpu.x (GPU version).
> >
> > Thanks for your attention.
> >
> > Regards,
> >
> > Rolly
> >
> >
> > On 07/18/2016 02:16 PM, Paolo Giannozzi wrote:
> > > You are using the GPU-enabled version of QE. Try the normal version
> > > first. You do not need more than a few bands over the Fermi energy.
> > > Setting mixing_mode='TF-local- improves the convergency.
> > >
> > > Paolo
> > >
> > > On Sat, Jul 16, 2016 at 6:34 PM, Rolly Ng <rollyng at gmail.com> wrote:
> > >> Dear QE experts,
> > >>
> > >> I would like to compute the DOS of Nickel doped graphene supercell
> with
> > QE
> > >> v5.3.0, and our group has already done that with DMol3.
> > >>
> > >> Our previous publication can be found here, Ding, N., Lu, X., Wu,
> > C.-M.L.,
> > >> 2012. Comput. Mater. Sci. 51, 141?145.
> > >>
> > >> Now, I like to refine the computation with QE, so at first I used
> > "relax" to
> > >> get the optimized structure of a graphene supercell with of 72 Carbon
> > atoms
> > >> and a Nickel atom was added at the center to replace one of the
> carbons.
> > >>
> > >> Then I run scf with nspin=2 and starting magnetization (1) = 0.5 where
> > (1)
> > >> refers to the Nickel atom, the scf converged. However, at the very end
> > pw.x
> > >> stopped with the following error.
> > >>
> > >> WARNING: integrated charge= 294.76903202, expected=
> 302.00000000
> > >>
> > >>
> > >>
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > >> Error in routine electrons (1):
> > >> charge is wrong
> > >>
> > >>
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > >>
> > >> stopping ...
> > >>
> > >> I googled and found that it may be related to smearing and nbnd, I
> have
> > >> already set smearing to 0.002 Ry (312K) and I have increased nbnd to
> > 400 but
> > >> it is still running.
> > >>
> > >> Can anyone help me to resolve the issue? Please find my input and
> output
> > >> attached.
> > >>
> > >> Thank you very much,
> > >> Rolly
> > >>
> > >> --
> > >> PhD. Research Fellow,
> > >> Dept. of Physics & Materials Science,
> > >> City University of Hong Kong
> > >> Tel: +852 3442 4000
> > >> Fax: +852 3442 0538
> > >>
> > >>
> > >> _______________________________________________
> > >> Pw_forum mailing list
> > >> Pw_forum at pwscf.org
> > >> http://pwscf.org/mailman/listinfo/pw_forum
> > >
> > >
> >
> > --
> > PhD. Research Fellow,
> > Dept. of Physics & Materials Science,
> > City University of Hong Kong
> > Tel: +852 3442 4000
> > Fax: +852 3442 0538
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Best wishes,
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
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> ------------------------------
>
> Message: 2
> Date: Wed, 20 Jul 2016 21:17:12 +0800
> From: " ?? " <863075773 at qq.com>
> Subject: [Pw_forum] How to get the real-space Hamiltonian by using
> wannier_ham.x ?
> To: " pw_forum " <pw_forum at pwscf.org>
> Message-ID: <tencent_5A0ACA4C59423B5070445090 at qq.com>
> Content-Type: text/plain; charset="gb18030"
>
> Hi there
> I try to construct the tight-binding model. It seems that the
> wannier_ham.x can generate hopping parameters. However, the output file
> "hamilt" only contains the Hamiltonian in k-space, where or how can I find
> the Hamiltonian elements in real space?
> Thanks
>
>
> ------------------
>
>
>
> Liang Liu
>
> School
> of Physics
> , State Key Laboratory for
> Crystal Materials,
> Shandong University
>
> No.27, Shanda Nan Road, Jinan 250100,
> China
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> ------------------------------
>
> Message: 3
> Date: Wed, 20 Jul 2016 10:34:26 -0300
> From: Regina Lelis de Sousa <rlsousa at mail.uft.edu.br>
> Subject: [Pw_forum] SCF do not converge
> To: pw_forum at pwscf.org
> Message-ID:
> <CAAz75G_BPG87nMBxUaT22OPaHhL7BungTLG0hFvu=
> P4zn-sKZw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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 ?tima semana,
>
> Atenciosamente,
>
>
> Dra. Regina L?lis de Sousa
> Professor Adjunto -- Universidade Federal do Tocantins
> Campus de Aragua?na
> 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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> ------------------------------
>
> Message: 4
> Date: Wed, 20 Jul 2016 17:11:03 +0300
> From: Bahad?r SALMANKURT <bsalmankurt at gmail.com>
> Subject: Re: [Pw_forum] SCF do not converge
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CADT9cuvUhyuBYxgVxPRwR6JPN2hVtb29gZ1nObjvZ-fuQBY+kw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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 ?tima semana,
> >
> > Atenciosamente,
> >
> >
> > Dra. Regina L?lis de Sousa
> > Professor Adjunto -- Universidade Federal do Tocantins
> > Campus de Aragua?na
> > 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
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
>
> Bahad?r SALMANKURT
> Ph.D. Candidate
> Department of Physics, Sakarya University, TURKEY
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> ------------------------------
>
> Message: 5
> Date: Wed, 20 Jul 2016 11:18:13 -0300
> From: "Arles V. Gil Rebaza" <arvifis at gmail.com>
> Subject: Re: [Pw_forum] SCF do not converge
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CABEdBFNNwmnANC_7CJLR5Gp3zVufAhAzpdmZMGUzxb8LYFH0AA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Regina, Pt have a FCC crystal structure, so if you are studing Pt(111)
> surface, you need 3 layer to have 1 slab, i.e. to describe the Pt(111)
> surface in general you should use 3, 6, 9 or 12, .etc.. layers. In the case
> of Pt(100) surface are 2, 4, 6,.. layers. May be this is the reason that
> your calculation does not converge.
>
> Best
>
> Dr. Arles V. Gil Rebaza
> Instituto de F?sica La Plata
> La Plata - Argentina
>
> 2016-07-20 10:34 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 ?tima semana,
> >
> > Atenciosamente,
> >
> >
> > Dra. Regina L?lis de Sousa
> > Professor Adjunto -- Universidade Federal do Tocantins
> > Campus de Aragua?na
> > 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
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
> ###---------> Arles V. <---------###
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> ------------------------------
>
> Message: 6
> Date: Wed, 20 Jul 2016 16:26:42 +0000
> From: "Mofrad, Amir Mehdi (MU-Student)" <amzf5 at mail.missouri.edu>
> Subject: [Pw_forum] Vc_Relax distorts the whole structure
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> BN3PR01MB13521C3312221B67D7347C93A7080 at BN3PR01MB1352.prod.exchangelabs.com
> >
>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear all,
>
>
> I want to do a cell optimization on sodalite (a type of zeolite), however,
> after I visualize the structure in xcrysden, not only it distorts the whole
> cell but also the final configuration is very different (not actually
> sodalite) from its initial one. I put my input file in case you might need
> to take a look at. Any help would be thoroughly appreciated.
>
>
> &CONTROL
> calculation = 'vc-relax' ,
> restart_mode = 'from_scratch' ,
> wf_collect = .true. ,
> outdir = './scratch' ,
> wfcdir = './scratch' ,
> pseudo_dir = '/global/espresso/pseudo' ,
> prefix = 'SOD' ,
> verbosity = 'high' ,
> etot_conv_thr = 1e-5 ,
> forc_conv_thr = 1e-4 ,
> nstep = 50 ,
> tstress = .true. ,
> tprnfor = .true. ,
> /
> &SYSTEM
> ibrav = 0,
> nat = 42,
> ntyp = 4,
> ecutwfc = 50 ,
> ecutrho = 500 ,
> /
> &ELECTRONS
> electron_maxstep = 100,
> conv_thr = 3e-8 ,
> mixing_mode = 'plain' ,
> mixing_beta = 0.7 ,
> diagonalization = 'david' ,
> /
> &IONS
> ion_dynamics = 'bfgs' ,
> trust_radius_ini = 0.5 ,
> /
> &CELL
> cell_dynamics = 'bfgs',
> /
>
> CELL_PARAMETERS bohr
> 16.720296750 0.000000000 0.000000000
> 0.000000000 16.720296750 0.000000000
> 0.000000000 0.000000000 16.720296750
>
> ATOMIC_SPECIES
> Si 28.08600 Si.pbe-n-rrkjus_psl.0.1.UPF
> O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF
> Al 26.981539 Al.pbe-n-rrkjus_psl.0.1.UPF
> Na 22.989769 Na.pbe-sp-van_ak.UPF
>
> ATOMIC_POSITIONS angstrom
> Si 2.21200 0.00000 4.42400
> Si 6.63600 0.00000 4.42400
> Si 4.42400 2.21200 0.00000
> Si 4.42400 6.63600 0.00000
> Si 0.00000 4.42400 2.21200
> Si 0.00000 4.42400 6.63600
> Al 2.21200 4.42400 0.00000
> Al 6.63600 4.42400 0.00000
> Al 0.00000 2.21200 4.42400
> Al 0.00000 6.63600 4.42400
> Al 4.42400 0.00000 2.21200
> Al 4.42400 0.00000 6.63600
> O 1.20864 3.83826 1.31835
> O 7.63936 5.00974 1.31835
> O 7.63936 3.83826 7.52965
> O 1.20864 5.00974 7.52965
> O 1.31835 1.20864 3.83826
> O 1.31835 7.63936 5.00974
> O 7.52965 7.63936 3.83826
> O 7.52965 1.20864 5.00974
> O 3.83826 1.31835 1.20864
> O 5.00974 1.31835 7.63936
> O 3.83826 7.52965 7.63936
> O 5.00974 7.52965 1.20864
> O 8.26226 5.63264 5.74235
> O 0.58574 3.21536 5.74235
> O 8.26226 3.21536 3.10565
> O 0.58574 5.63264 3.10565
> O 5.63264 5.74235 8.26226
> O 3.21536 5.74235 0.58574
> O 3.21536 3.10565 8.26226
> O 5.63264 3.10565 0.58574
> O 5.74235 8.26226 5.63264
> O 5.74235 0.58574 3.21536
> O 3.10565 8.26226 3.21536
> O 3.10565 0.58574 5.63264
> Na 1.33074 1.33074 1.33074
> Na 7.51726 1.33074 7.51726
> Na 1.33074 7.51726 7.51726
> Na 5.75474 5.75474 5.75474
> Na 5.75474 3.09326 3.09326
> Na 3.09326 5.75474 3.09326
>
>
> K_POINTS automatic
> 2 2 2 1 1 1
>
>
>
>
> Best,
>
>
> Amir M. Mofrad
>
> Graduate Research Assistant
>
> Chemical Engineering Department
>
> University of Missouri
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> ------------------------------
>
> Message: 7
> Date: Thu, 21 Jul 2016 00:12:48 +0700
> From: efi dwi indari <efidwiindari at gmail.com>
> Subject: [Pw_forum] Fortran runtime error: Bad real number in item 13
> of list input
> To: pw_forum at pwscf.org
> Message-ID:
> <CAHN8Sf=
> Qj5oUJkS1N1MxKzd+d5gu7XgpKEuc3+fqfZcTBSti0g at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE Users,
>
> I am using Espresso-5.2.0 in Ubuntu 14.04 and facing an issue about
> plotting the post-processing calculation.
>
> I have obtained the charge density files to be plotted. However, when I
> tried to run the command of plotrho.x, this following error appeared:
>
> At line 44 of file plotrho.f90 (unit = 1, file = 'MAPIss.rho.dat')
> Fortran runtime error: Bad real number in item 13 of list input
>
> I had checked the plotrho.f90 and could not identify a way to get rid of
> the problem. FYI, I have the output files of pp.x calculation without
> having a problem neither with memory usage or crash during the running
> process.
>
> Please kindly find both the input and plotrho.f90 files.
>
> Input file:
> &INPUTPP
> outdir='/home/efidwiindari/MAPI/',
> prefix='MAPIss'
> plot_num=0,
> filplot='MAPIss.rho.dat',
> /
> &PLOT
> nfile=1,
> iflag=3,
> output_format=5,
> fileout='MAPIsscontour3D.xsf'
> e1(1)=1.0, e1(2)=0.0, e1(3)=0.0,
> e2(1)=0.0, e2(2)=1.0, e2(3)=0.0,
> e3(1)=0.0, e3(2)=0.0, e3(3)=1.0,
> x0(1)=0.0, x0(2)=0.0, x0(3)=0.0,
> nx=45, ny=45, nz=100,
> /
>
> plotrho.f90 file is attached below as the file is quite long. PS : line
> number 44 is about unit vector which I do not have any idea why the problem
> arose.
>
> Furthermore, I did three calculations for three different systems and
> unfortunately the problems were still the same. Any comment and/or
> suggestions would be really appreciated.
>
> Many thanks in advance.
>
> Best Regards,
>
> Efi Dwi Indari
> Research Assistant, Bandung Institute of Technology
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> ------------------------------
>
> Message: 8
> Date: Wed, 20 Jul 2016 13:49:11 -0400
> From: Manu Hegde <mhegde at uwaterloo.ca>
> Subject: Re: [Pw_forum] absorption spectrum &dielectric constant of
> turboTDDFT
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CA+g44DuKcTWk14_0p=zhF+PJ8AgM_DWa=
> gbw2U+sxwGSWgMhYA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello Dario,
>
> I have done the similar calculations, it went well, after running
> turbo_spectrum.x Do you have any code to extract S(E) or I have to do it
> manually?
>
> Manu
> (University of Waterloo)
>
> On Tue, Jul 19, 2016 at 8:24 PM, dario rocca <roccad at gmail.com> wrote:
>
> > Dear SungHwan,
> > please refer to
> > http://arxiv.org/pdf/1402.0486.pdf
> > and
> >
> >
> http://urania.sissa.it/xmlui/bitstream/handle/1963/5797/turboTDDFT-CPC.pdf?sequence=1
> > for more details.
> >
> > In the output of the postprocessing chi_1_1 is the xx component of the
> > dynamical polarizability, chi_1_2 the xy component, etc.
> > Often chi is indicated as \alpha in the papers.
> > Specifically you would have
> >
> > Component energy of the perturbation real part of
> > chi imaginary
> > (indicated either as E or \omega)
> > chi_1_1= 0.000000000000000E+00 0.955769346791472E+01
> > 0.000000000000000E+00
> > .........
> >
> > As you correctly say the absorption spectrum is related to the imaginary
> > part of the average of chi multiplied by E (the energy E is often
> > indicated as \omega).
> > This averaged quantity is contained in S(E). Specifically S(E) is the
> > strength function defined as
> > S(E)=2m/(\pi*e^2*\hbar) * E*Im[chi(E)], where chi has been averaged over
> > the 3 spatial directions.
> > This definition is convenient because S(E) satisfies the f-sum rule.
> > So if you extract S(E) and plot it you will have the absorption spectrum.
> > Let me know if it's still not clear
> > Best,
> > Dario
> >
> >
> >
> >
> > On Tue, Jul 19, 2016 at 4:01 PM, SungHwan Choi <sunghwanchoi91 at gmail.com
> >
> > wrote:
> >
> >> hi, I am a newbie for turboTDDFT. Now, I ran a simple example. It
> was assume.
> >> Now I have prefix.plot_chi.dat file. then I don't know how to generate
> >> absorption spectrum from that file and dielectric constant values. As
> far
> >> as I understood, the absorption spectrum is related to imaginary part of
> >> average \chi value. but in the file there are 9 values
> >> chi_1_1
> >> chi_2_1
> >> chi_3_1
> >> chi_1_2
> >> chi_2_2
> >> chi_3_2
> >> chi_1_3
> >> chi_2_3
> >> chi_3_3
> >> This is 3*3*3 tensor. how do I get an absorption spectrum and dieletric
> >> constant values? by the way S(E) means what?
> >>
> >> Sincerely
> >> Sunghwan Choi
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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> ------------------------------
>
> Message: 9
> Date: Wed, 20 Jul 2016 23:07:08 +0200
> From: Gabriele Mogni <gabriele.mogni at gmail.com>
> Subject: [Pw_forum] Free computational material science consultancy
> To: pw_forum at pwscf.org
> Message-ID: <ca512250-bf41-e1b0-d07f-9b5ce6eb9c0b at gmail.com>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> If you want to collaborate with me on a computational material science
> project as part of your research group or company please do not hesitate
> to contact me at my email address: gabriele.mogni at gmail.com or visit my
> website: http://gabrielemogni.wix.com/materialscience
>
> Regards,
>
> Dr. Gabriele Mogni
>
>
>
> ------------------------------
>
> Message: 10
> Date: Wed, 20 Jul 2016 17:09:42 -0700
> From: dario rocca <roccad at gmail.com>
> Subject: Re: [Pw_forum] absorption spectrum &dielectric constant of
> turboTDDFT
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAAEv5EX3XV19RW993TZKDBmiFZ3aRkEZaDT7gvx3N9JfU=
> AGOg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Manu,
> You can simply extract it with the command
> $ grep "S(E)" prefix.plot_chi.dat > file_for_plot
> and use your favorite program to plot it.
> Best,
> Dario
>
> On Wed, Jul 20, 2016 at 10:49 AM, Manu Hegde <mhegde at uwaterloo.ca> wrote:
>
> > Hello Dario,
> >
> > I have done the similar calculations, it went well, after running
> > turbo_spectrum.x Do you have any code to extract S(E) or I have to do it
> > manually?
> >
> > Manu
> > (University of Waterloo)
> >
> > On Tue, Jul 19, 2016 at 8:24 PM, dario rocca <roccad at gmail.com> wrote:
> >
> >> Dear SungHwan,
> >> please refer to
> >> http://arxiv.org/pdf/1402.0486.pdf
> >> and
> >>
> >>
> http://urania.sissa.it/xmlui/bitstream/handle/1963/5797/turboTDDFT-CPC.pdf?sequence=1
> >> for more details.
> >>
> >> In the output of the postprocessing chi_1_1 is the xx component of the
> >> dynamical polarizability, chi_1_2 the xy component, etc.
> >> Often chi is indicated as \alpha in the papers.
> >> Specifically you would have
> >>
> >> Component energy of the perturbation real part of
> >> chi imaginary
> >> (indicated either as E or \omega)
> >> chi_1_1= 0.000000000000000E+00 0.955769346791472E+01
> >> 0.000000000000000E+00
> >> .........
> >>
> >> As you correctly say the absorption spectrum is related to the imaginary
> >> part of the average of chi multiplied by E (the energy E is often
> >> indicated as \omega).
> >> This averaged quantity is contained in S(E). Specifically S(E) is the
> >> strength function defined as
> >> S(E)=2m/(\pi*e^2*\hbar) * E*Im[chi(E)], where chi has been averaged over
> >> the 3 spatial directions.
> >> This definition is convenient because S(E) satisfies the f-sum rule.
> >> So if you extract S(E) and plot it you will have the absorption
> spectrum.
> >> Let me know if it's still not clear
> >> Best,
> >> Dario
> >>
> >>
> >>
> >>
> >> On Tue, Jul 19, 2016 at 4:01 PM, SungHwan Choi <
> sunghwanchoi91 at gmail.com>
> >> wrote:
> >>
> >>> hi, I am a newbie for turboTDDFT. Now, I ran a simple example. It
> >>> was assume. Now I have prefix.plot_chi.dat file. then I don't know how
> >>> to generate absorption spectrum from that file and dielectric constant
> >>> values. As far as I understood, the absorption spectrum is related to
> >>> imaginary part of average \chi value. but in the file there are 9
> values
> >>> chi_1_1
> >>> chi_2_1
> >>> chi_3_1
> >>> chi_1_2
> >>> chi_2_2
> >>> chi_3_2
> >>> chi_1_3
> >>> chi_2_3
> >>> chi_3_3
> >>> This is 3*3*3 tensor. how do I get an absorption spectrum and dieletric
> >>> constant values? by the way S(E) means what?
> >>>
> >>> Sincerely
> >>> Sunghwan Choi
> >>>
> >>> _______________________________________________
> >>> Pw_forum mailing list
> >>> Pw_forum at pwscf.org
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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> ------------------------------
>
> Message: 11
> Date: Thu, 21 Jul 2016 12:33:58 +0530
> From: Md Mahabul Islam <mhblslm59 at gmail.com>
> Subject: [Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while
> reading input file getting "wrong number of columns in Atomic
> positions error" for silver atom created from Xcrysden
> To: pw_forum at pwscf.org
> Message-ID:
> <CAGDebZTHqHxq+7nYvPhA-FKULG8M-chAuoSm=
> r4cm5-e7vsS_w at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi pwscf users & developers,
> I am trying to relax a silver atom with vacancy but while reading the input
> file I am getting "wrong number of columns in Atomic positions error".The
> atomic positions were created from Xcrysden for 2x2x2 supercell (asymmetric
> unit).
> Any help regarding this will be highly appreciated.
> Thank you,
> *Md Mahabul Islam*
> *PhD Candidate*
>
> *Department of Physics,*
>
>
> *Indian Institute of Technology Madras,Chennai-600036, India*Mobile- +91
> 9087297118/+91-9593148106
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> ------------------------------
>
> Message: 12
> Date: Thu, 21 Jul 2016 09:33:56 +0200
> From: Matteo Cococcioni <matteo at umn.edu>
> Subject: Re: [Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while
> reading input file getting "wrong number of columns in Atomic
> positions error" for silver atom created from Xcrysden
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAMZASgE+PHf8XQAjOX9aL5sPfgPf8MexOR8Rv6s2x-wuTEVhkw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> open your input file and check the atomic positions. there is something
> wrong there. maybe you forgot to specify the atomic species, or something
> else the code expects to find. I typically get this error when I fail to
> append the file with positions. I'm not sure this is the error you get if
> you indicate a wrong number of atoms. check that too.
>
> hope this helps.
>
> Matteo
>
> On Thu, Jul 21, 2016 at 9:03 AM, Md Mahabul Islam <mhblslm59 at gmail.com>
> wrote:
>
> > Hi pwscf users & developers,
> > I am trying to relax a silver atom with vacancy but while reading the
> > input file I am getting "wrong number of columns in Atomic positions
> > error".The atomic positions were created from Xcrysden for 2x2x2
> supercell
> > (asymmetric unit).
> > Any help regarding this will be highly appreciated.
> > Thank you,
> > *Md Mahabul Islam*
> > *PhD Candidate*
> >
> > *Department of Physics,*
> >
> >
> > *Indian Institute of Technology Madras,Chennai-600036, India*Mobile- +91
> > 9087297118/+91-9593148106
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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> ------------------------------
>
> Message: 13
> Date: Thu, 21 Jul 2016 14:29:13 +0530
> From: Phanikumar Pentyala <phani12.chem at gmail.com>
> Subject: Re: [Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while
> reading input file getting "wrong number of columns in Atomic
> positions error" for silver atom created from Xcrysden
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAOgLYHEKOBDrr9zznZuNRcD=
> 0tF_N+02FV28HGWvQMuUm769Tw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> There are *TWO* possible mistakes for this problem
>
> 1. In *ATOMIC_SPECIES* section may you forgot mentioning of one of element
>
> 2. Number of atomic coordinates (cartesian) greater than the *nat* option
>
>
>
> Regards
> Phanikumar
>
> On Thu, Jul 21, 2016 at 1:03 PM, Matteo Cococcioni <matteo at umn.edu> wrote:
>
> > open your input file and check the atomic positions. there is something
> > wrong there. maybe you forgot to specify the atomic species, or something
> > else the code expects to find. I typically get this error when I fail to
> > append the file with positions. I'm not sure this is the error you get if
> > you indicate a wrong number of atoms. check that too.
> >
> > hope this helps.
> >
> > Matteo
> >
> > On Thu, Jul 21, 2016 at 9:03 AM, Md Mahabul Islam <mhblslm59 at gmail.com>
> > wrote:
> >
> >> Hi pwscf users & developers,
> >> I am trying to relax a silver atom with vacancy but while reading the
> >> input file I am getting "wrong number of columns in Atomic positions
> >> error".The atomic positions were created from Xcrysden for 2x2x2
> supercell
> >> (asymmetric unit).
> >> Any help regarding this will be highly appreciated.
> >> Thank you,
> >> *Md Mahabul Islam*
> >> *PhD Candidate*
> >>
> >> *Department of Physics,*
> >>
> >>
> >> *Indian Institute of Technology Madras,Chennai-600036, India*Mobile- +91
> >> 9087297118/+91-9593148106
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
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> Message: 14
> Date: Thu, 21 Jul 2016 18:03:54 +0900
> From: Dae Kwang Jun <jdaekwang at gmail.com>
> Subject: Re: [Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while
> reading input file getting "wrong number of columns in Atomic
> positions error" for silver atom created from Xcrysden
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAC+GeGoR3K9jpe4BL49H6L=0RWe=
> MzU_bkano6771f1AzxSYJg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> It is possible that the number of atoms and nat do not match.
>
> On Thursday, 21 July 2016, Phanikumar Pentyala <phani12.chem at gmail.com>
> wrote:
>
> > There are *TWO* possible mistakes for this problem
> >
> > 1. In *ATOMIC_SPECIES* section may you forgot mentioning of one of
> element
> >
> > 2. Number of atomic coordinates (cartesian) greater than the *nat* option
> >
> >
> >
> > Regards
> > Phanikumar
> >
> > On Thu, Jul 21, 2016 at 1:03 PM, Matteo Cococcioni <matteo at umn.edu
> > <javascript:_e(%7B%7D,'cvml','matteo at umn.edu');>> wrote:
> >
> >> open your input file and check the atomic positions. there is something
> >> wrong there. maybe you forgot to specify the atomic species, or
> something
> >> else the code expects to find. I typically get this error when I fail to
> >> append the file with positions. I'm not sure this is the error you get
> if
> >> you indicate a wrong number of atoms. check that too.
> >>
> >> hope this helps.
> >>
> >> Matteo
> >>
> >> On Thu, Jul 21, 2016 at 9:03 AM, Md Mahabul Islam <mhblslm59 at gmail.com
> >> <javascript:_e(%7B%7D,'cvml','mhblslm59 at gmail.com');>> wrote:
> >>
> >>> Hi pwscf users & developers,
> >>> I am trying to relax a silver atom with vacancy but while reading the
> >>> input file I am getting "wrong number of columns in Atomic positions
> >>> error".The atomic positions were created from Xcrysden for 2x2x2
> supercell
> >>> (asymmetric unit).
> >>> Any help regarding this will be highly appreciated.
> >>> Thank you,
> >>> *Md Mahabul Islam*
> >>> *PhD Candidate*
> >>>
> >>> *Department of Physics,*
> >>>
> >>>
> >>> *Indian Institute of Technology Madras,Chennai-600036, India*Mobile-
> +91
> >>> 9087297118/+91-9593148106
> >>>
> >>> _______________________________________________
> >>> Pw_forum mailing list
> >>> Pw_forum at pwscf.org <javascript:_e(%7B%7D,'cvml','Pw_forum at pwscf.org
> ');>
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
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> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
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> End of Pw_forum Digest, Vol 108, Issue 21
> *****************************************
>
--
Tenha uma ótima semana,
Atenciosamente,
Dra. Regina Lélis de Sousa
Professor Adjunto -- Universidade Federal do Tocantins
Campus de Araguaína
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one can do...". Prof. Alan Graham MacDiarmid
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