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 <[email protected]> wrote: > Send users mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > 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 <[email protected]> > To: [email protected] > Subject: [QE-users] S matrix not positive definite > Message-ID: > <CACgVGwgDMJdkL+=arFXYz5gO1cZxgS2kxe0fRZN9F_sB= > [email protected]> > 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* > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20181008/91b38058/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Mon, 08 Oct 2018 11:09:39 +0200 > From: Giuseppe Mattioli <[email protected]> > To: [email protected] > Subject: Re: [QE-users] Problem in using GGA+U for Sc > Message-ID: > < > 20181008110939.horde.skesi-g4js8uybbcctch...@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 <[email protected]>: > > > 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: <[email protected]> > > > > ------------------------------ > > Message: 3 > Date: Mon, 8 Oct 2018 11:16:31 +0200 > From: Lorenzo Paulatto <[email protected]> > To: [email protected] > Subject: Re: [QE-users] S matrix not positive definite > Message-ID: <[email protected]> > 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 > > [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Lorenzo Paulatto - Paris > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > 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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