Hello everyone
I am getting an error ortho went bananas while running the following
code. As it was discussed in various pw forums we can get rid of this
problem by reducing dt or increasing ortho_max. But none of them helped.
Any small hint or help is welcomed.
Thanks
Kartikeya Dixit
Ph.D S
Dear Kartikeya Dixit
> ecutwfc=20.0
>O 16.00 O.pbe-hgh.UPF
20.0 Ry seems to be a poorly unconverged value for this hard Hartwigsen-
Goedecker-Hutter O.pbe-hgh.UPF norm conserving pseudopotential. I
would rather expect a converged value of 80.0 Ry.
*N.B.*: If you do not understand this
Adding oto Giovanni's response,
If this is the same GTH/HTH pseudo potential that we used recently
(I-Chun Lin et alia x2) to simulate liquid water, we found that at least
120 Ry was required for reasonable converergence (NVT; NPT would have
required much more). 80-90 Ry is more or less suf
Subject: Re: [Pw_forum] Error ortho went bananas
To: PWSCF Forum
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Adding to Giovanni's response,
If this is the same GTH/HTH pseudo potential that we used recently
(I-Chun Lin et alia x2) to simulate liquid water, w
Dear All Developers and Users,
I am trying to run the cp.x for my LiInTe2 system. But always get a error
messages
from rhoofr: total integrated electronic density
in g-space = NaN in r-space =NaN
%
Error in routine ortho (1):
ortho went bananas
On Sat, 2012-12-08 at 19:33 +0530, Bramha Pandey wrote:
> I am trying to run the cp.x for my LiInTe2 system. But always get a
> error messages
>
>from rhoofr: total integrated electronic density
>in g-space = NaN in r-space =NaN
> %
> Error in rout
Dear Bramha Pandey,
Besides Paolo's suggestions:
1.I would specifically add that atomic positions are in crystal
coordinates by {crystal}
2.Update to the latest version of the code, or even SVN version,
since certain type of ultrasoft pseudopotentials were not treated
correctly in cp until not
Dear Emine and Prof. Paolo,
Thanks for your reply. I am able to run cp.x with NCPP pseudo-potentials
with putting the orthonormalization= 'ortho' and puting the dt=2, as
suggested by Prof. Paolo. But facing to run USPP type pseudopotntial in
cp.x and gives the above mentioned error: ' ortho went
Dear Brahma Pandey
Please follow the instructions in the link below to download the svn
version of the code
http://qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo
Compile, make and run the same job with this latest version of the
code using USPP pseudos
and let us know how it works out f
Dear Emine,
Thanks for your help.
But when i am installing the following error is coming. I am installing
with ifort-Fortran Compiler XE 13.0.
electrons.f90(840): error #6404: This name does not have a type, and must
have an explicit type. [TWO_FERMI_ENERGIES]
IF (two_fermi_energies.an
On Dec 13, 2012, at 4:28 , Bramha Pandey wrote:
> electrons.f90(840): error #6404: This name does not have a type,
> and must have an explicit type. [TWO_FERMI_ENERGIES]
update yor version. This error and another one have just been fixed
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Envir
Dear Prof. Paolo,
Thank you.
But Sir here i am wondered that i was trying
http://qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo to get
svn checkout http://qeforge.qe-forge.org/svn/q-e/trunk/espresso download
and compile it so how can i get the latest version of espresso?
when i was giving
DEar Bramha, for downloading the svn version of espresso you have to type
EXACTLY this command:
svn checkout http://qeforge.qe-forge.org/svn/q-e/trunk/espresso
cheers
Layla
2012/12/13 Bramha Pandey
> Dear Prof. Paolo,
> Thank you.
> But Sir here i am wondered that i was trying
> http://qe-fo
On 13 December 2012 10:20, Bramha Pandey wrote:
> when i was giving svn checkout
> http://qeforge.qe-forge.org/svn/q-e/trunk/espresso-5.0.1
> or 5.0.2 it is giving that svn: URL '
> http://qeforge.qe-forge.org/svn/q-e/trunk/espresso-5.0.1' doesn't exist
>
Just do *exactly* as it says on the web
Dear prof. Layla
Thank you very much for your reply.
Actualy exactly i have downloaded same link which you have provide me. it
is configure succesfuly but when i was tried for 'make all', it was giving
the following error and Prof. Paolo has suggested me to update the version
so here due to my conf
Dear All my eminent Prof. Lorenzo, Prof. Paolo, Prof. Layla and Prof. Emine
With your great help, my problem is solved from svn installation to run of
uspp in cp.x code.
It is seems that cp.x code(even all codes) is working very fine in in svn
version.
I am heartily soluted all my dear Prof. once a
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