<div dir="ltr">
<div>
>Dear Priya, dft-D3 vc-relax has not been tested much, so maybe there is<br>
>some issue related to stresses. Could you send the ouput?<br>
><br>><br>
>cheers<br>
><br>
>Layla<br><br></div>Hi Layla Please find the ouput file (see the link). I have used ecutwfc=40.
<a href="https://drive.google.com/open?id=1rvomYC4sBoPG1YdfnXtNjG6aO2ka092E" target="_blank">https://drive.google.com/open?<wbr>id=<wbr>1rvomYC4sBoPG1YdfnXtNjG6aO2ka0<wbr>92E</a>
<br><div><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>
<br>
>Dear Priya<br>
>Is Ti (titanium) or Tl (Thallium) the second atomic species? I've <br>
>checked psl 1.0.0 and I've found<br>
><br>
>Ti.$fct-spn-kjpaw_psl.1.0.0.U<wbr>PF'<br>
>Tl.$fct-dn-kjpaw_psl.1.0.0.<wbr>UPF<br>
><br>
>I would not have been surprised by your difficulties if you had used <br>
>Tl instead of Ti!<br>
>HTH<br>
>Giuseppe<br></div><br></blockquote><div> 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.<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>
Below is the corrected input that i 've used.<br></div></blockquote><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><span class="gmail-im">
> &CONTROL<br>
> calculation='vc-relax',<br>
> restart_mode='from_scratch',<br>
> prefix='Cs',<br>
> pseudo_dir="/home/external/iit<wbr>b/priyas/PSEUDOPOTENTIALS_PBE"<wbr>,<br>
> tstress = .true.<br>
> tprnfor = .true.<br>
> verbosity= 'high',<br>
> forc_conv_thr=1.0d-3,<br>
> etot_conv_thr=1.0d-5,<br>
> /<br>
> &SYSTEM<br>
> a = 10.6212,<br>
> ibrav = 2,<br>
> nat = 3,<br>
> ntyp = 3,<br></span>
> ecutwfc= 40.0,<span class="gmail-im"><br>
> ecutrho=400.0,<br>
> vdw_corr='DFT-D3',<br>
> nbnd=35,<br>
> occupations='smearing',<br>
> degauss=0.001,<br>
> /<br>
> &ELECTRONS<br>
> mixing_beta=0.2,<br>
> diagonalization='cg',<br>
> conv_thr=1d-8,<br>
> electron_maxstep=500,<br>
> /<br>
> &IONS<br>
> ion_dynamics='bfgs',<br>
> /<br>
> &CELL<br>
> cell_dynamics='bfgs'<br>
> press=0.0,<br>
> press_conv_thr=0.5,<br>
> /<br>
> ATOMIC_SPECIES<br>
> Cs 132.905 Cs.pbe-spn-kjpaw_psl.1.0.0.UPF<br></span>
> Ti 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF</div></blockquote></div></div></div>
<br><a href="https://drive.google.com/open?id=1rvomYC4sBoPG1YdfnXtNjG6aO2ka092E" target="_blank">https://drive.google.com/open?<wbr>id=<wbr>1rvomYC4sBoPG1YdfnXtNjG6aO2ka0<wbr>92E</a><br><div class="gmail_extra"><br><div class="gmail_quote">On Wed, May 9, 2018 at 3:30 PM, <span dir="ltr"><<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank">users-request@lists.quantum-espresso.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Eigenvalues for vc relax not converging (Priya Shrivastava)<br>
2. Re: Eigenvalues for vc relax not converging (Layla Martin-Samos)<br>
3. Re: Eigenvalues for vc relax not converging (Giuseppe Mattioli)<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
<br>
Message: 1<br>
Date: Tue, 08 May 2018 10:33:42 +0000<br>
From: Priya Shrivastava <<a href="mailto:priyashrivastava16@gmail.com">priyashrivastava16@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
Subject: [QE-users] Eigenvalues for vc relax not converging<br>
Message-ID:<br>
<<a href="mailto:CACoo-zbsF%2BNw4yDoXZm4jBdZyL6RA12b7AjL6EWtPQktfG_tNA@mail.gmail.com">CACoo-zbsF+<wbr>Nw4yDoXZm4jBdZyL6RA12b7AjL6EWt<wbr>PQktfG_tNA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear All,<br>
<br>
I am trying to reproduce published data but wihtout Vdw i got wrong results<br>
and then after including DFT-D3 , my calculations are not converging for<br>
vc-relax.Please see my i/p file. I have just started using QE so i am not<br>
sure whats wrong however i have read threads containing similar problems. I<br>
tried reducing beta to 0.2 and change nbnd and diagonalization but to no<br>
avail . I have also used the suggested ecutwfc=40 in the paper but my<br>
calculations didnt converge even after 500 iterations. Please help me.<br>
&CONTROL<br>
calculation='vc-relax',<br>
restart_mode='from_scratch',<br>
prefix='Cs',<br>
pseudo_dir="/home/external/<wbr>iitb/priyas/PSEUDOPOTENTIALS_<wbr>PBE",<br>
tstress = .true.<br>
tprnfor = .true.<br>
verbosity= 'high',<br>
forc_conv_thr=1.0d-3,<br>
etot_conv_thr=1.0d-5,<br>
/<br>
&SYSTEM<br>
a = 10.6212,<br>
ibrav = 2,<br>
nat = 3,<br>
ntyp = 3,<br>
ecutwfc= 20.0,<br>
ecutrho=400.0,<br>
vdw_corr='DFT-D3',<br>
nbnd=35,<br>
occupations='smearing',<br>
degauss=0.001,<br>
/<br>
&ELECTRONS<br>
mixing_beta=0.2,<br>
diagonalization='cg',<br>
conv_thr=1d-8,<br>
electron_maxstep=500,<br>
/<br>
&IONS<br>
ion_dynamics='bfgs',<br>
/<br>
&CELL<br>
cell_dynamics='bfgs'<br>
press=0.0,<br>
press_conv_thr=0.5,<br>
/<br>
ATOMIC_SPECIES<br>
Cs 132.905 Cs.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
Ti 47.867 Tl.pbe-dn-kjpaw_psl.1.0.0.UPF<br>
Br 79.904 Br.pbe-n-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS crystal<br>
Cs 0.250000 0.250000 0.250000<br>
Ti 0.000000 0.000000 0.000000<br>
Br 0.234000 0.000000 0.000000<br>
K_POINTS automatic<br>
4 4 4 1 1 1<br>
,<br>
Regards,<br>
Priya,IITB<br>
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------------------------------<br>
<br>
Message: 2<br>
Date: Tue, 8 May 2018 13:45:42 +0200<br>
From: Layla Martin-Samos <<a href="mailto:lmartinsamos@gmail.com">lmartinsamos@gmail.com</a>><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: Re: [QE-users] Eigenvalues for vc relax not converging<br>
Message-ID:<br>
<<a href="mailto:CAGCSmJSfGLr0qUL9C8b0Y28xoV-OGZURDGFHDGQztUHZjCwKXg@mail.gmail.com">CAGCSmJSfGLr0qUL9C8b0Y28xoV-<wbr>OGZURDGFHDGQztUHZjCwKXg@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Priya, dft-D3 vc-relax has not been tested much, so maybe there is<br>
some issue related to stresses. Could you send the ouput?<br>
<br>
cheers<br>
<br>
Layla<br>
<br>
2018-05-08 12:33 GMT+02:00 Priya Shrivastava <<a href="mailto:priyashrivastava16@gmail.com">priyashrivastava16@gmail.com</a>><wbr>:<br>
<br>
><br>
> Dear All,<br>
><br>
> I am trying to reproduce published data but wihtout Vdw i got wrong<br>
> results and then after including DFT-D3 , my calculations are not<br>
> converging for vc-relax.Please see my i/p file. I have just started using<br>
> QE so i am not sure whats wrong however i have read threads containing<br>
> similar problems. I tried reducing beta to 0.2 and change nbnd and<br>
> diagonalization but to no avail . I have also used the suggested ecutwfc=40<br>
> in the paper but my calculations didnt converge even after 500 iterations.<br>
> Please help me.<br>
> &CONTROL<br>
> calculation='vc-relax',<br>
> restart_mode='from_scratch',<br>
> prefix='Cs',<br>
> pseudo_dir="/home/external/<wbr>iitb/priyas/PSEUDOPOTENTIALS_<wbr>PBE",<br>
> tstress = .true.<br>
> tprnfor = .true.<br>
> verbosity= 'high',<br>
> forc_conv_thr=1.0d-3,<br>
> etot_conv_thr=1.0d-5,<br>
> /<br>
> &SYSTEM<br>
> a = 10.6212,<br>
> ibrav = 2,<br>
> nat = 3,<br>
> ntyp = 3,<br>
> ecutwfc= 20.0,<br>
> ecutrho=400.0,<br>
> vdw_corr='DFT-D3',<br>
> nbnd=35,<br>
> occupations='smearing',<br>
> degauss=0.001,<br>
> /<br>
> &ELECTRONS<br>
> mixing_beta=0.2,<br>
> diagonalization='cg',<br>
> conv_thr=1d-8,<br>
> electron_maxstep=500,<br>
> /<br>
> &IONS<br>
> ion_dynamics='bfgs',<br>
> /<br>
> &CELL<br>
> cell_dynamics='bfgs'<br>
> press=0.0,<br>
> press_conv_thr=0.5,<br>
> /<br>
> ATOMIC_SPECIES<br>
> Cs 132.905 Cs.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
> Ti 47.867 Tl.pbe-dn-kjpaw_psl.1.0.0.UPF<br>
> Br 79.904 Br.pbe-n-kjpaw_psl.1.0.0.UPF<br>
> ATOMIC_POSITIONS crystal<br>
> Cs 0.250000 0.250000 0.250000<br>
> Ti 0.000000 0.000000 0.000000<br>
> Br 0.234000 0.000000 0.000000<br>
> K_POINTS automatic<br>
> 4 4 4 1 1 1<br>
> ,<br>
> Regards,<br>
> Priya,IITB<br>
><br>
><br>
> ______________________________<wbr>_________________<br>
> users mailing list<br>
> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a><br>
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<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Tue, 08 May 2018 15:24:42 +0200<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
Subject: Re: [QE-users] Eigenvalues for vc relax not converging<br>
Message-ID:<br>
<<a href="mailto:20180508152442.Horde.cBpkcP-ezuw-jnKs4KG2UIM@webmail.sic.rm.cnr.it">20180508152442.Horde.cBpkcP-<wbr>ezuw-jnKs4KG2UIM@webmail.sic.<wbr>rm.cnr.it</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes<br>
<br>
<br>
Dear Priya<br>
Is Ti (titanium) or Tl (Thallium) the second atomic species? I've <br>
checked psl 1.0.0 and I've found<br>
<br>
Ti.$fct-spn-kjpaw_psl.1.0.0.<wbr>UPF'<br>
Tl.$fct-dn-kjpaw_psl.1.0.0.UPF<br>
<br>
I would not have been surprised by your difficulties if you had used <br>
Tl instead of Ti!<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Priya Shrivastava <<a href="mailto:priyashrivastava16@gmail.com">priyashrivastava16@gmail.com</a>><wbr>:<br>
<br>
> Dear All,<br>
><br>
> I am trying to reproduce published data but wihtout Vdw i got wrong results<br>
> and then after including DFT-D3 , my calculations are not converging for<br>
> vc-relax.Please see my i/p file. I have just started using QE so i am not<br>
> sure whats wrong however i have read threads containing similar problems. I<br>
> tried reducing beta to 0.2 and change nbnd and diagonalization but to no<br>
> avail . I have also used the suggested ecutwfc=40 in the paper but my<br>
> calculations didnt converge even after 500 iterations. Please help me.<br>
> &CONTROL<br>
> calculation='vc-relax',<br>
> restart_mode='from_scratch',<br>
> prefix='Cs',<br>
> pseudo_dir="/home/external/<wbr>iitb/priyas/PSEUDOPOTENTIALS_<wbr>PBE",<br>
> tstress = .true.<br>
> tprnfor = .true.<br>
> verbosity= 'high',<br>
> forc_conv_thr=1.0d-3,<br>
> etot_conv_thr=1.0d-5,<br>
> /<br>
> &SYSTEM<br>
> a = 10.6212,<br>
> ibrav = 2,<br>
> nat = 3,<br>
> ntyp = 3,<br>
> ecutwfc= 20.0,<br>
> ecutrho=400.0,<br>
> vdw_corr='DFT-D3',<br>
> nbnd=35,<br>
> occupations='smearing',<br>
> degauss=0.001,<br>
> /<br>
> &ELECTRONS<br>
> mixing_beta=0.2,<br>
> diagonalization='cg',<br>
> conv_thr=1d-8,<br>
> electron_maxstep=500,<br>
> /<br>
> &IONS<br>
> ion_dynamics='bfgs',<br>
> /<br>
> &CELL<br>
> cell_dynamics='bfgs'<br>
> press=0.0,<br>
> press_conv_thr=0.5,<br>
> /<br>
> ATOMIC_SPECIES<br>
> Cs 132.905 Cs.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
> Ti 47.867 Tl.pbe-dn-kjpaw_psl.1.0.0.UPF<br>
> Br 79.904 Br.pbe-n-kjpaw_psl.1.0.0.UPF<br>
> ATOMIC_POSITIONS crystal<br>
> Cs 0.250000 0.250000 0.250000<br>
> Ti 0.000000 0.000000 0.000000<br>
> Br 0.234000 0.000000 0.000000<br>
> K_POINTS automatic<br>
> 4 4 4 1 1 1<br>
> ,<br>
> Regards,<br>
> Priya,IITB<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
<br>
<br>
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</blockquote></div><br></div></div>