[QE-users] Eigenvalues for vc relax not converging
Priya Shrivastava
priyashrivastava16 at gmail.com
Fri May 11 08:29:20 CEST 2018
>Dear Priya, dft-D3 vc-relax has not been tested much, so maybe there is
>some issue related to stresses. Could you send the ouput?
>
>
>cheers
>
>Layla
Hi Layla Please find the ouput file (see the link). I have used ecutwfc=40.
https://drive.google.com/open?id=1rvomYC4sBoPG1YdfnXtNjG6aO2ka092E
>
> >Dear Priya
> >Is Ti (titanium) or Tl (Thallium) the second atomic species? I've
> >checked psl 1.0.0 and I've found
> >
> >Ti.$fct-spn-kjpaw_psl.1.0.0.UPF'
> >Tl.$fct-dn-kjpaw_psl.1.0.0.UPF
> >
> >I would not have been surprised by your difficulties if you had used
> >Tl instead of Ti!
> >HTH
> >Giuseppe
>
> Thankyou so much for pointing out( i was too embarrased for such silly
mistake) but even after rectifying this ,it is not converging.Please see
the output attached.
> Below is the corrected input that i 've used.
>
> > &CONTROL
> > calculation='vc-relax',
> > restart_mode='from_scratch',
> > prefix='Cs',
> > pseudo_dir="/home/external/iitb/priyas/PSEUDOPOTENTIALS_PBE",
> > tstress = .true.
> > tprnfor = .true.
> > verbosity= 'high',
> > forc_conv_thr=1.0d-3,
> > etot_conv_thr=1.0d-5,
> > /
> > &SYSTEM
> > a = 10.6212,
> > ibrav = 2,
> > nat = 3,
> > ntyp = 3,
> > ecutwfc= 40.0,
> > ecutrho=400.0,
> > vdw_corr='DFT-D3',
> > nbnd=35,
> > occupations='smearing',
> > degauss=0.001,
> > /
> > &ELECTRONS
> > mixing_beta=0.2,
> > diagonalization='cg',
> > conv_thr=1d-8,
> > electron_maxstep=500,
> > /
> > &IONS
> > ion_dynamics='bfgs',
> > /
> > &CELL
> > cell_dynamics='bfgs'
> > press=0.0,
> > press_conv_thr=0.5,
> > /
> > ATOMIC_SPECIES
> > Cs 132.905 Cs.pbe-spn-kjpaw_psl.1.0.0.UPF
> > Ti 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
>
https://drive.google.com/open?id=1rvomYC4sBoPG1YdfnXtNjG6aO2ka092E
On Wed, May 9, 2018 at 3:30 PM, <users-request at lists.quantum-espresso.org>
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> Today's Topics:
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> 1. Eigenvalues for vc relax not converging (Priya Shrivastava)
> 2. Re: Eigenvalues for vc relax not converging (Layla Martin-Samos)
> 3. Re: Eigenvalues for vc relax not converging (Giuseppe Mattioli)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 08 May 2018 10:33:42 +0000
> From: Priya Shrivastava <priyashrivastava16 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Eigenvalues for vc relax not converging
> Message-ID:
> <CACoo-zbsF+Nw4yDoXZm4jBdZyL6RA12b7AjL6EWt
> PQktfG_tNA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear All,
>
> I am trying to reproduce published data but wihtout Vdw i got wrong results
> and then after including DFT-D3 , my calculations are not converging for
> vc-relax.Please see my i/p file. I have just started using QE so i am not
> sure whats wrong however i have read threads containing similar problems. I
> tried reducing beta to 0.2 and change nbnd and diagonalization but to no
> avail . I have also used the suggested ecutwfc=40 in the paper but my
> calculations didnt converge even after 500 iterations. Please help me.
> &CONTROL
> calculation='vc-relax',
> restart_mode='from_scratch',
> prefix='Cs',
> pseudo_dir="/home/external/iitb/priyas/PSEUDOPOTENTIALS_PBE",
> tstress = .true.
> tprnfor = .true.
> verbosity= 'high',
> forc_conv_thr=1.0d-3,
> etot_conv_thr=1.0d-5,
> /
> &SYSTEM
> a = 10.6212,
> ibrav = 2,
> nat = 3,
> ntyp = 3,
> ecutwfc= 20.0,
> ecutrho=400.0,
> vdw_corr='DFT-D3',
> nbnd=35,
> occupations='smearing',
> degauss=0.001,
> /
> &ELECTRONS
> mixing_beta=0.2,
> diagonalization='cg',
> conv_thr=1d-8,
> electron_maxstep=500,
> /
> &IONS
> ion_dynamics='bfgs',
> /
> &CELL
> cell_dynamics='bfgs'
> press=0.0,
> press_conv_thr=0.5,
> /
> ATOMIC_SPECIES
> Cs 132.905 Cs.pbe-spn-kjpaw_psl.1.0.0.UPF
> Ti 47.867 Tl.pbe-dn-kjpaw_psl.1.0.0.UPF
> Br 79.904 Br.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal
> Cs 0.250000 0.250000 0.250000
> Ti 0.000000 0.000000 0.000000
> Br 0.234000 0.000000 0.000000
> K_POINTS automatic
> 4 4 4 1 1 1
> ,
> Regards,
> Priya,IITB
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>
> Message: 2
> Date: Tue, 8 May 2018 13:45:42 +0200
> From: Layla Martin-Samos <lmartinsamos at gmail.com>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Eigenvalues for vc relax not converging
> Message-ID:
> <CAGCSmJSfGLr0qUL9C8b0Y28xoV-OGZURDGFHDGQztUHZjCwKXg at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Priya, dft-D3 vc-relax has not been tested much, so maybe there is
> some issue related to stresses. Could you send the ouput?
>
> cheers
>
> Layla
>
> 2018-05-08 12:33 GMT+02:00 Priya Shrivastava <priyashrivastava16 at gmail.com
> >:
>
> >
> > Dear All,
> >
> > I am trying to reproduce published data but wihtout Vdw i got wrong
> > results and then after including DFT-D3 , my calculations are not
> > converging for vc-relax.Please see my i/p file. I have just started
> using
> > QE so i am not sure whats wrong however i have read threads containing
> > similar problems. I tried reducing beta to 0.2 and change nbnd and
> > diagonalization but to no avail . I have also used the suggested
> ecutwfc=40
> > in the paper but my calculations didnt converge even after 500
> iterations.
> > Please help me.
> > &CONTROL
> > calculation='vc-relax',
> > restart_mode='from_scratch',
> > prefix='Cs',
> > pseudo_dir="/home/external/iitb/priyas/PSEUDOPOTENTIALS_PBE",
> > tstress = .true.
> > tprnfor = .true.
> > verbosity= 'high',
> > forc_conv_thr=1.0d-3,
> > etot_conv_thr=1.0d-5,
> > /
> > &SYSTEM
> > a = 10.6212,
> > ibrav = 2,
> > nat = 3,
> > ntyp = 3,
> > ecutwfc= 20.0,
> > ecutrho=400.0,
> > vdw_corr='DFT-D3',
> > nbnd=35,
> > occupations='smearing',
> > degauss=0.001,
> > /
> > &ELECTRONS
> > mixing_beta=0.2,
> > diagonalization='cg',
> > conv_thr=1d-8,
> > electron_maxstep=500,
> > /
> > &IONS
> > ion_dynamics='bfgs',
> > /
> > &CELL
> > cell_dynamics='bfgs'
> > press=0.0,
> > press_conv_thr=0.5,
> > /
> > ATOMIC_SPECIES
> > Cs 132.905 Cs.pbe-spn-kjpaw_psl.1.0.0.UPF
> > Ti 47.867 Tl.pbe-dn-kjpaw_psl.1.0.0.UPF
> > Br 79.904 Br.pbe-n-kjpaw_psl.1.0.0.UPF
> > ATOMIC_POSITIONS crystal
> > Cs 0.250000 0.250000 0.250000
> > Ti 0.000000 0.000000 0.000000
> > Br 0.234000 0.000000 0.000000
> > K_POINTS automatic
> > 4 4 4 1 1 1
> > ,
> > Regards,
> > Priya,IITB
> >
> >
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
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>
> Message: 3
> Date: Tue, 08 May 2018 15:24:42 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Eigenvalues for vc relax not converging
> Message-ID:
> <20180508152442.Horde.cBpkcP-ezuw-jnKs4KG2UIM at webmail.sic.
> rm.cnr.it>
> Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes
>
>
> Dear Priya
> Is Ti (titanium) or Tl (Thallium) the second atomic species? I've
> checked psl 1.0.0 and I've found
>
> Ti.$fct-spn-kjpaw_psl.1.0.0.UPF'
> Tl.$fct-dn-kjpaw_psl.1.0.0.UPF
>
> I would not have been surprised by your difficulties if you had used
> Tl instead of Ti!
> HTH
> Giuseppe
>
> Quoting Priya Shrivastava <priyashrivastava16 at gmail.com>:
>
> > Dear All,
> >
> > I am trying to reproduce published data but wihtout Vdw i got wrong
> results
> > and then after including DFT-D3 , my calculations are not converging for
> > vc-relax.Please see my i/p file. I have just started using QE so i am
> not
> > sure whats wrong however i have read threads containing similar
> problems. I
> > tried reducing beta to 0.2 and change nbnd and diagonalization but to no
> > avail . I have also used the suggested ecutwfc=40 in the paper but my
> > calculations didnt converge even after 500 iterations. Please help me.
> > &CONTROL
> > calculation='vc-relax',
> > restart_mode='from_scratch',
> > prefix='Cs',
> > pseudo_dir="/home/external/iitb/priyas/PSEUDOPOTENTIALS_PBE",
> > tstress = .true.
> > tprnfor = .true.
> > verbosity= 'high',
> > forc_conv_thr=1.0d-3,
> > etot_conv_thr=1.0d-5,
> > /
> > &SYSTEM
> > a = 10.6212,
> > ibrav = 2,
> > nat = 3,
> > ntyp = 3,
> > ecutwfc= 20.0,
> > ecutrho=400.0,
> > vdw_corr='DFT-D3',
> > nbnd=35,
> > occupations='smearing',
> > degauss=0.001,
> > /
> > &ELECTRONS
> > mixing_beta=0.2,
> > diagonalization='cg',
> > conv_thr=1d-8,
> > electron_maxstep=500,
> > /
> > &IONS
> > ion_dynamics='bfgs',
> > /
> > &CELL
> > cell_dynamics='bfgs'
> > press=0.0,
> > press_conv_thr=0.5,
> > /
> > ATOMIC_SPECIES
> > Cs 132.905 Cs.pbe-spn-kjpaw_psl.1.0.0.UPF
> > Ti 47.867 Tl.pbe-dn-kjpaw_psl.1.0.0.UPF
> > Br 79.904 Br.pbe-n-kjpaw_psl.1.0.0.UPF
> > ATOMIC_POSITIONS crystal
> > Cs 0.250000 0.250000 0.250000
> > Ti 0.000000 0.000000 0.000000
> > Br 0.234000 0.000000 0.000000
> > K_POINTS automatic
> > 4 4 4 1 1 1
> > ,
> > Regards,
> > Priya,IITB
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
>
>
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