<div dir="ltr">Dear Dr. Giuseppe Mattioli, <div><br></div><div>Thank you so much for your time. After correcting set_hubbard_n.f90 it is working fine now.</div><div>Many thanks!</div><div>Regards,</div><div><br></div><div>Rajender Prasad Tiwari</div><div>PhD scholar, JNU New Delhi India</div><div> <br><br><div class="gmail_quote"><div dir="ltr">On Mon, Oct 8, 2018 at 3:31 PM <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><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. S matrix not positive definite (Ubaid Mohd)<br>
2. Re: Problem in using GGA+U for Sc (Giuseppe Mattioli)<br>
3. Re: S matrix not positive definite (Lorenzo Paulatto)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 8 Oct 2018 13:55:36 +0530<br>
From: Ubaid Mohd <<a href="mailto:onlymubaid@gmail.com" target="_blank">onlymubaid@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] S matrix not positive definite<br>
Message-ID:<br>
<CACgVGwgDMJdkL+=arFXYz5gO1cZxgS2kxe0fRZN9F_sB=<a href="mailto:VwaGw@mail.gmail.com" target="_blank">VwaGw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Experts,<br>
I am doing a calculation related to bilayer phosphorene. I have<br>
successfully done vc relaxation and bandstructure calculations. When I am<br>
doing the nscf calculation using the same outdir & prefix flag, I am<br>
getting the error.........<br>
<br>
Computing kpt #: 45<br>
total cpu time spent up to now is 4384.4 secs<br>
<br>
Computing kpt #: 46<br>
c_bands: 2 eigenvalues not converged<br>
total cpu time spent up to now is 4497.2 secs<br>
<br>
Computing kpt #: 47<br>
c_bands: 2 eigenvalues not converged<br>
total cpu time spent up to now is 4611.2 secs<br>
<br>
Computing kpt #: 48<br>
c_bands: 4 eigenvalues not converged<br>
total cpu time spent up to now is 4727.0 secs<br>
<br>
Computing kpt #: 49<br>
c_bands: 2 eigenvalues not converged<br>
total cpu time spent up to now is 4840.0 secs<br>
<br>
Computing kpt #: 50<br>
c_bands: 2 eigenvalues not converged<br>
total cpu time spent up to now is 4946.0 secs<br>
<br>
Computing kpt #: 51<br>
c_bands: 2 eigenvalues not converged<br>
total cpu time spent up to now is 5053.2 secs<br>
<br>
Computing kpt #: 52<br>
<br>
Error in routine cdiaghg (904):<br>
S matrix not positive definite<br>
stopping ...<br>
<br>
I search the solution of related problem on google in which error is due to<br>
"atoms are very close to each other" but, if atoms are very close to each<br>
other, why I am getting the optimized structure and the correct band gap?<br>
How to sort out this problem to proceed the further calcultions like dos,<br>
pdos and charges etc.<br>
<br>
Thanks and regards<br>
<br>
*Mohammad Ubaid*<br>
*PhD Research Scholar*<br>
*Department of Physics*<br>
*Jamia Millia Islamia University*<br>
*New Delhi - 110025*<br>
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<br>
Message: 2<br>
Date: Mon, 08 Oct 2018 11:09:39 +0200<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] Problem in using GGA+U for Sc<br>
Message-ID:<br>
<<a href="mailto:20181008110939.Horde.SKESI-g4jS8uYbBCcTChPfF@webmail.sic.rm.cnr.it" target="_blank">20181008110939.Horde.SKESI-g4jS8uYbBCcTChPfF@webmail.sic.rm.cnr.it</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes<br>
<br>
<br>
In recent QE versions you also need to correct set_hubbard_n.f90.<br>
<br>
! ... transition metals, 4-th row<br>
!<br>
CASE( 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn')<br>
hubbard_n=3<br>
!<br>
<br>
Add Sc here...<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Rajender Prasad Tiwari <<a href="mailto:rajend57_cns@jnu.ac.in" target="_blank">rajend57_cns@jnu.ac.in</a>>:<br>
<br>
> Dear All,<br>
><br>
> I'm trying to compile GGA+U for a perovskite oxide composition containing<br>
> Scandium (Sc) element.<br>
> As suggested in the mail<br>
> "[Pw_forum] GGA+U<br>
> *Giuseppe Mattioli* giuseppe.mattioli at <a href="http://ism.cnr.it" rel="noreferrer" target="_blank">ism.cnr.it</a><br>
> <users%<a href="http://40lists.quantum-espresso.org?Subject=Re:%20Re%3A%20%5BPw_forum%5D%20GGA%2BU&In-Reply-To=%3C7656667.reaysWNdad%40amore2%3E" rel="noreferrer" target="_blank">40lists.quantum-espresso.org?Subject=Re:%20Re%3A%20%5BPw_forum%5D%20GGA%2BU&In-Reply-To=%3C7656667.reaysWNdad%40amore2%3E</a>><br>
> *Mon Feb 27 11:26:06 CET 2017*"<br>
><br>
> I added "Sc" in *set_hubbard_l.f90 and in *tabd.f90 as shown below:<br>
> ####################<br>
> *set_hubbard_l.f90*<br>
> ####################<br>
> CASE( 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', & 'Zr', 'Nb',<br>
> 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', & 'Hf', 'Ta', 'W', 'Re', 'Os',<br>
> 'Ir', 'Pt', 'Au', 'Hg', & 'Sc' ) ! hubbard_l = 2<br>
> ****************************************************************<br>
> #########################<br>
> tabd.f90<br>
> ###########################<br>
> SELECT CASE( TRIM(ADJUSTL(psd)) ) ! ! TRANSITION METALS ! CASE( 'Sc' )<br>
> hubbard_occ = 1.d0 ! CASE( 'Ti', 'Zr', 'Hf' ) hubbard_occ = 2.d0<br>
> ######################################<br>
> then I did<br>
> *make pw*<br>
> *still i'm getting the error *<br>
> *"**from set_hubbard_l : error # 1*<br>
> * pseudopotential not yet inserted"*<br>
><br>
> *Can any one help???*<br>
> *I'm using QE-6.2*<br>
> --<br>
> Regards,<br>
> *Rajender Tiwari*<br>
><br>
> *Ph.D. Scholar*<br>
> *Special Center for Nano Science*<br>
><br>
> *Jawaharlal Nehru University, New Delhi*<br>
> *#+91-9868970410/ 9873513329*<br>
> [image: Image result for jnu]<br>
> Please do not print this email unless it is absolutely necessary. Save the<br>
> Trees, Save the Earth<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" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Mon, 8 Oct 2018 11:16:31 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] S matrix not positive definite<br>
Message-ID: <<a href="mailto:9d4bc445-5404-3837-d9e7-8edc2aad8f3b@gmail.com" target="_blank">9d4bc445-5404-3837-d9e7-8edc2aad8f3b@gmail.com</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
Hello,<br>
have you put many empty bands in the nscf calculation?<br>
You can only include a limited number of empty bands before running into <br>
troubles: either because the pseudopotentials are not transferable to <br>
such high energies, or because you don't have enough plane-waves to <br>
represent such high energy states.<br>
<br>
Otherwise, it may be that your system has a very tiny gap, or no gap at <br>
all at a specific k-point that was not included in the SCF calculation, <br>
but is in the NSCF one.<br>
<br>
kind regards<br>
<br>
On 08/10/2018 10:25, Ubaid Mohd wrote:<br>
> Dear Experts,<br>
> ?I am doing a calculation related to bilayer phosphorene. I have <br>
> successfully done vc relaxation and bandstructure calculations. When I <br>
> am doing the?nscf?calculation using the same outdir?& prefix flag, I am <br>
> getting the error.........<br>
> <br>
> ? ? ?Computing kpt #:? ? 45<br>
> ? ? ?total cpu time spent up to now is? ? ?4384.4 secs<br>
> <br>
> ? ? ?Computing kpt #:? ? 46<br>
> ? ? ?c_bands:? 2 eigenvalues not converged<br>
> ? ? ?total cpu time spent up to now is? ? ?4497.2 secs<br>
> <br>
> ? ? ?Computing kpt #:? ? 47<br>
> ? ? ?c_bands:? 2 eigenvalues not converged<br>
> ? ? ?total cpu time spent up to now is? ? ?4611.2 secs<br>
> <br>
> ? ? ?Computing kpt #:? ? 48<br>
> ? ? ?c_bands:? 4 eigenvalues not converged<br>
> ? ? ?total cpu time spent up to now is? ? ?4727.0 secs<br>
> <br>
> ? ? ?Computing kpt #:? ? 49<br>
> ? ? ?c_bands:? 2 eigenvalues not converged<br>
> ? ? ?total cpu time spent up to now is? ? ?4840.0 secs<br>
> <br>
> ? ? ?Computing kpt #:? ? 50<br>
> ? ? ?c_bands:? 2 eigenvalues not converged<br>
> ? ? ?total cpu time spent up to now is? ? ?4946.0 secs<br>
> <br>
> ? ? ?Computing kpt #:? ? 51<br>
> ? ? ?c_bands:? 2 eigenvalues not converged<br>
> ? ? ?total cpu time spent up to now is? ? ?5053.2 secs<br>
> <br>
> ? ? ?Computing kpt #:? ? 52<br>
> <br>
> ? ? ?Error in routine cdiaghg (904):<br>
> ? ? ?S matrix not positive definite<br>
> ? ? ? stopping ...<br>
> <br>
> I search the solution of related problem on google in which error is due <br>
> to "atoms are very close to each other" but, if atoms are very close to <br>
> each other, why I am getting the optimized structure and the correct <br>
> band gap?<br>
> How to sort out this problem to proceed the further calcultions like <br>
> dos, pdos?and charges etc.<br>
> <br>
> Thanks and regards<br>
> <br>
> /Mohammad Ubaid/<br>
> /PhD Research Scholar/<br>
> /Department of Physics/<br>
> /Jamia Millia Islamia University/<br>
> /New Delhi - 110025/<br>
> <br>
> _______________________________________________<br>
> users mailing list<br>
> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> <br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
<br>
<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div style="font-size:small"><font face="georgia,serif">Regards,</font></div><div style="font-size:small"><span style="font-family:georgia,serif"><b><i>Rajender Tiwari</i></b></span><font face="georgia,serif"><br></font></div><div style="font-size:small"><span style="font-family:georgia,serif"><br></span></div><div style="font-size:small"><div><span style="color:rgb(0,0,255);font-family:georgia,serif"><i>Ph.D. Scholar</i></span></div><div><span style="color:rgb(0,0,255);font-family:georgia,serif"><i>Special Center for Nano Science</i></span></div><div><i><span style="color:rgb(0,0,255);font-family:georgia,serif">Jawaharlal Nehru University, New Delhi</span><br></i></div><div><i><font color="#0000ff" face="georgia,serif">#+91-</font><span style="color:rgb(0,0,255);font-family:georgia,serif">9868970410/ </span><span style="color:rgb(0,0,255);font-family:georgia,serif">9873513329</span></i></div></div><div style="font-size:small"><img src="https://images.careers360.mobi/sites/default/files/styles/medium/public/2015/03/30/JNU_0.jpg?itok=-Aq8dnbE" alt="Image result for jnu" style="font-size:12.8px" width="96" height="96"></div><div style="font-size:small"><span style="color:rgb(0,128,0);font-family:"Helvetica Neue-Light","Helvetica Neue Light","Helvetica Neue",Helvetica,Arial,"Lucida Grande",sans-serif;font-style:italic;font-weight:bold">Please do not print this email unless it is absolutely necessary. Save the Trees, Save the Earth</span><br></div></div></div></div></div></div></div></div></div>