[QE-users] [solved] Problem in using GGA+U for Sc :users Digest, Vol 135, Issue 8
Rajender Prasad Tiwari
rajend57_cns at jnu.ac.in
Tue Oct 9 11:23:25 CEST 2018
Dear Dr. Giuseppe Mattioli,
Thank you so much for your time. After correcting set_hubbard_n.f90 it is
working fine now.
Many thanks!
Regards,
Rajender Prasad Tiwari
PhD scholar, JNU New Delhi India
On Mon, Oct 8, 2018 at 3:31 PM <users-request at lists.quantum-espresso.org>
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> Today's Topics:
>
> 1. S matrix not positive definite (Ubaid Mohd)
> 2. Re: Problem in using GGA+U for Sc (Giuseppe Mattioli)
> 3. Re: S matrix not positive definite (Lorenzo Paulatto)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 8 Oct 2018 13:55:36 +0530
> From: Ubaid Mohd <onlymubaid at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] S matrix not positive definite
> Message-ID:
> <CACgVGwgDMJdkL+=arFXYz5gO1cZxgS2kxe0fRZN9F_sB=
> VwaGw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Experts,
> I am doing a calculation related to bilayer phosphorene. I have
> successfully done vc relaxation and bandstructure calculations. When I am
> doing the nscf calculation using the same outdir & prefix flag, I am
> getting the error.........
>
> Computing kpt #: 45
> total cpu time spent up to now is 4384.4 secs
>
> Computing kpt #: 46
> c_bands: 2 eigenvalues not converged
> total cpu time spent up to now is 4497.2 secs
>
> Computing kpt #: 47
> c_bands: 2 eigenvalues not converged
> total cpu time spent up to now is 4611.2 secs
>
> Computing kpt #: 48
> c_bands: 4 eigenvalues not converged
> total cpu time spent up to now is 4727.0 secs
>
> Computing kpt #: 49
> c_bands: 2 eigenvalues not converged
> total cpu time spent up to now is 4840.0 secs
>
> Computing kpt #: 50
> c_bands: 2 eigenvalues not converged
> total cpu time spent up to now is 4946.0 secs
>
> Computing kpt #: 51
> c_bands: 2 eigenvalues not converged
> total cpu time spent up to now is 5053.2 secs
>
> Computing kpt #: 52
>
> Error in routine cdiaghg (904):
> S matrix not positive definite
> stopping ...
>
> I search the solution of related problem on google in which error is due to
> "atoms are very close to each other" but, if atoms are very close to each
> other, why I am getting the optimized structure and the correct band gap?
> How to sort out this problem to proceed the further calcultions like dos,
> pdos and charges etc.
>
> Thanks and regards
>
> *Mohammad Ubaid*
> *PhD Research Scholar*
> *Department of Physics*
> *Jamia Millia Islamia University*
> *New Delhi - 110025*
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> ------------------------------
>
> Message: 2
> Date: Mon, 08 Oct 2018 11:09:39 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Problem in using GGA+U for Sc
> Message-ID:
> <
> 20181008110939.Horde.SKESI-g4jS8uYbBCcTChPfF at webmail.sic.rm.cnr.it>
> Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes
>
>
> In recent QE versions you also need to correct set_hubbard_n.f90.
>
> ! ... transition metals, 4-th row
> !
> CASE( 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn')
> hubbard_n=3
> !
>
> Add Sc here...
> HTH
> Giuseppe
>
> Quoting Rajender Prasad Tiwari <rajend57_cns at jnu.ac.in>:
>
> > Dear All,
> >
> > I'm trying to compile GGA+U for a perovskite oxide composition containing
> > Scandium (Sc) element.
> > As suggested in the mail
> > "[Pw_forum] GGA+U
> > *Giuseppe Mattioli* giuseppe.mattioli at ism.cnr.it
> > <users%
> 40lists.quantum-espresso.org?Subject=Re:%20Re%3A%20%5BPw_forum%5D%20GGA%2BU&In-Reply-To=%3C7656667.reaysWNdad%40amore2%3E
> >
> > *Mon Feb 27 11:26:06 CET 2017*"
> >
> > I added "Sc" in *set_hubbard_l.f90 and in *tabd.f90 as shown below:
> > ####################
> > *set_hubbard_l.f90*
> > ####################
> > CASE( 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', & 'Zr', 'Nb',
> > 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', & 'Hf', 'Ta', 'W', 'Re', 'Os',
> > 'Ir', 'Pt', 'Au', 'Hg', & 'Sc' ) ! hubbard_l = 2
> > ****************************************************************
> > #########################
> > tabd.f90
> > ###########################
> > SELECT CASE( TRIM(ADJUSTL(psd)) ) ! ! TRANSITION METALS ! CASE( 'Sc' )
> > hubbard_occ = 1.d0 ! CASE( 'Ti', 'Zr', 'Hf' ) hubbard_occ = 2.d0
> > ######################################
> > then I did
> > *make pw*
> > *still i'm getting the error *
> > *"**from set_hubbard_l : error # 1*
> > * pseudopotential not yet inserted"*
> >
> > *Can any one help???*
> > *I'm using QE-6.2*
> > --
> > Regards,
> > *Rajender Tiwari*
> >
> > *Ph.D. Scholar*
> > *Special Center for Nano Science*
> >
> > *Jawaharlal Nehru University, New Delhi*
> > *#+91-9868970410/ 9873513329*
> > [image: Image result for jnu]
> > Please do not print this email unless it is absolutely necessary. Save
> the
> > Trees, Save the Earth
>
>
>
> 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>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Mon, 8 Oct 2018 11:16:31 +0200
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] S matrix not positive definite
> Message-ID: <9d4bc445-5404-3837-d9e7-8edc2aad8f3b at gmail.com>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Hello,
> have you put many empty bands in the nscf calculation?
> You can only include a limited number of empty bands before running into
> troubles: either because the pseudopotentials are not transferable to
> such high energies, or because you don't have enough plane-waves to
> represent such high energy states.
>
> Otherwise, it may be that your system has a very tiny gap, or no gap at
> all at a specific k-point that was not included in the SCF calculation,
> but is in the NSCF one.
>
> kind regards
>
> On 08/10/2018 10:25, Ubaid Mohd wrote:
> > Dear Experts,
> > ?I am doing a calculation related to bilayer phosphorene. I have
> > successfully done vc relaxation and bandstructure calculations. When I
> > am doing the?nscf?calculation using the same outdir?& prefix flag, I am
> > getting the error.........
> >
> > ? ? ?Computing kpt #:? ? 45
> > ? ? ?total cpu time spent up to now is? ? ?4384.4 secs
> >
> > ? ? ?Computing kpt #:? ? 46
> > ? ? ?c_bands:? 2 eigenvalues not converged
> > ? ? ?total cpu time spent up to now is? ? ?4497.2 secs
> >
> > ? ? ?Computing kpt #:? ? 47
> > ? ? ?c_bands:? 2 eigenvalues not converged
> > ? ? ?total cpu time spent up to now is? ? ?4611.2 secs
> >
> > ? ? ?Computing kpt #:? ? 48
> > ? ? ?c_bands:? 4 eigenvalues not converged
> > ? ? ?total cpu time spent up to now is? ? ?4727.0 secs
> >
> > ? ? ?Computing kpt #:? ? 49
> > ? ? ?c_bands:? 2 eigenvalues not converged
> > ? ? ?total cpu time spent up to now is? ? ?4840.0 secs
> >
> > ? ? ?Computing kpt #:? ? 50
> > ? ? ?c_bands:? 2 eigenvalues not converged
> > ? ? ?total cpu time spent up to now is? ? ?4946.0 secs
> >
> > ? ? ?Computing kpt #:? ? 51
> > ? ? ?c_bands:? 2 eigenvalues not converged
> > ? ? ?total cpu time spent up to now is? ? ?5053.2 secs
> >
> > ? ? ?Computing kpt #:? ? 52
> >
> > ? ? ?Error in routine cdiaghg (904):
> > ? ? ?S matrix not positive definite
> > ? ? ? stopping ...
> >
> > I search the solution of related problem on google in which error is due
> > to "atoms are very close to each other" but, if atoms are very close to
> > each other, why I am getting the optimized structure and the correct
> > band gap?
> > How to sort out this problem to proceed the further calcultions like
> > dos, pdos?and charges etc.
> >
> > Thanks and regards
> >
> > /Mohammad Ubaid/
> > /PhD Research Scholar/
> > /Department of Physics/
> > /Jamia Millia Islamia University/
> > /New Delhi - 110025/
> >
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
> --
> Lorenzo Paulatto - Paris
>
>
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>
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> End of users Digest, Vol 135, Issue 8
> *************************************
>
--
Regards,
*Rajender Tiwari*
*Ph.D. Scholar*
*Special Center for Nano Science*
*Jawaharlal Nehru University, New Delhi*
*#+91-9868970410/ 9873513329*
[image: Image result for jnu]
Please do not print this email unless it is absolutely necessary. Save the
Trees, Save the Earth
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