Re: [QE-users] error in nscf calculation

2020-09-15 Thread Paolo Giannozzi 
'nscf' calculations also compute the Fermi energy and occupations. If the
number of bands (nbnd) you specify is smaller than the number of occupied
bands, you get an error.

Paolo


On Tue, Sep 15, 2020 at 10:29 AM SHIVANI SAINI 
wrote:

> Dear all,
>
> I am trying to calculate the electronic properties of van der Waals
> heterostructure, calculations go smoothly for self consistent (scf.in
> ) but for nscf
> calculations I encountered an error "Error in routine efermig (1): internal
> error, cannot bracket Ef". i tried to play with nbnd and cutoff energy and
> also with mixing beta but every time i got the same error.
> I am attaching the nscf.in
>  and nscf.out
> file herewith, please help me to resolve the issue.
>
>
> 
>
>
>
>
> Regards:
> Shivani Saini
> Research Scholar
> Dept. of Applied Science
> Indian Institute of Information Technology, Allahabad
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] error in nscf calculation

2020-09-15 Thread Marcelo Albuquerque 
Dear Saini,

Have you tried increasing the k-points grid? At least doubled relative to
the SCF one. For instance, if you have run an SCF calculation with a
10x10x10 grid, then try to use 20x20x20 in your NSCF run.

Or else you could also change the 'tetrahedra' occupations into the
gaussian just to give a check.



Best regards,

*Marcelo Albuquerque*

*   Ph.D. Student*

*   Physics Institute (IF-UFF)*

*Universidade Federal Fluminense (UFF)*
*   Niterói/RJ - Brasil*
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Re: [QE-users] Error in nscf calculation (Pietro Delugas)

2018-09-16 Thread Pietro Delugas 

Hello

checked my sent folder, the message is there. I  rewrite it in any case

your input file has

startingpot='atom'.

This  is usually wrong.  An  nscf calculation need to read   the charge 
density from a previous calculation.


In nscf case thus  startingpot may be left unspecified or, specifying 
it  needs to be


startingpot='file'.

hope this time you can read the message

regards - Pietro



On 16/09/2018 15:59, Mirwaiz Rahaman wrote:

Hi,
There is no message in your reply. Please have a look.
Thanks

--
/Mirwaiz Rahaman/
/Semiconductor Lab/
/Materials Science Centre/
/IIT Kharagpur/
/W.B. 721302/
/mob:- 9038537914/


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Re: [QE-users] Error in nscf calculation (Pietro Delugas)

2018-09-16 Thread Mirwaiz Rahaman 
Hi,
There is no message in your reply. Please have a look.
Thanks

-- 
*Mirwaiz Rahaman*
*Semiconductor Lab*
*Materials Science Centre*
*IIT Kharagpur*
*W.B. 721302*
*mob:- 9038537914*
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Re: [QE-users] Error in nscf calculation

2018-09-15 Thread Pietro Delugas 
Hellostartingpot for nscf calculation should be set to 'file' or just left unspecifiedIl 15 set 2018 7:59 PM, Mirwaiz Rahaman  ha scritto:Hi.I am trying to run nscf calculation of InAs monolayer slab but it is showing that " Error in routine c_bands (1): too many bands are not converged"Here is my input file for nscf     calculation  = "nscf"    max_seconds  =  8.64000e+04    prefix   = 'InAs.fixed.mono',    pseudo_dir   = ' /home/abinitio/qe-6.1.0/pseudo',    outdir   = '/home/abinitio/output/',    restart_mode = "from_scratch"    /    a   =  1.74839e+01    c   =  2.08922e+01    degauss =  1.0e-02    ecutrho =  3.0e+02    ecutwfc =  3.0e+01    ibrav   = 4    nat = 32    nbnd    = 52    ntyp    = 2    occupations = "fixed"    smearing    = "gaussian"/    conv_thr =  1.0e-06    diagonalization  = "david"    electron_maxstep = 200    mixing_beta  =  7.0e-01    startingpot  = "atomic"    startingwfc  = "atomic+random"/K_POINTS {automatic} 12  12  12  0 0 0ATOMIC_SPECIESIn    114.81800  In.pbesol-dn-rrkjus_psl.0.2.2.UPFAs 74.92160  As.pbesol-n-rrkjus_psl.0.2.UPFATOMIC_POSITIONS {angstrom}In -2.185482   3.785367  10.892219In  2.185482   3.785367  10.892219In  0.00   0.00  10.892219In  4.370965   0.00  10.892219As  2.185482   1.261789  10.00  0 0 0As  6.556447   1.261789  10.00  0 0 0As  0.00   5.047155  10.00  0 0 0As  4.370965   5.047155  10.00  0 0 0In -6.556447  11.356100  10.892219In -2.185482  11.356100  10.892219In -4.370965   7.570733  10.892219In  0.00   7.570733  10.892219As -2.185482   8.832522  10.00  0 0 0As  2.185482   8.832522  10.00  0 0 0As -4.370965  12.617889  10.00  0 0 0As  0.00  12.617889  10.00  0 0 0In  6.556447   3.785367  10.892219In 10.927412   3.785367  10.892219In  8.741930   0.00  10.892219In 13.112895   0.00  10.892219As 10.927412   1.261789  10.00  0 0 0As 15.298377   1.261789  10.00  0 0 0As  8.741930   5.047155  10.00  0 0 0As 13.112895   5.047155  10.00  0 0 0In  2.185482  11.356100  10.892219In  6.556447  11.356100  10.892219In  4.370965   7.570733  10.892219In  8.741930   7.570733  10.892219As  6.556447   8.832522  10.00  0 0 0As 10.927412   8.832522  10.00  0 0 0As  4.370965  12.617889  10.00  0 0 0As  8.741930  12.617889  10.00  0 0 0--end---the output file ends with the following message" Band Structure Calculation Davidson diagonalization with overlap %% Error in routine c_bands (1): too many bands are not converged %% stopping ..."kindly help-- Mirwaiz RahamanSemiconductor LabMaterials Science CentreIIT KharagpurW.B. 721302mob:- 9038537914
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