In data 30 agosto 2011 alle ore 17:57:18, karan deep
ha scritto:
> anther problem is when u keep on decring the value of rlderiv then theses
> divergences comes in energy range of {0 -2}, and two curves ( all
> electron
> ld , pseudo ld ) do not overlap. then is this potential correct.
It doe
Hi
I have recently tried to install quantum espresso onto rocks cluster
5.4.3 (x86_64)
using root
I tried the installation in /share/apps/espresso-4.5.2
when executed ./configure --prefix=/share/apps/espresso-4.5.2 was
successful
I found that the configuration searched for some files in
/opt/
, Delhi
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On Aug 30, 2011, at 20:06 , raghuvir at bcpindia.org wrote:
> I have recently tried to install quantum espresso [...]
> using root
looks like a bad idea to me. Just install as a user, copy executables
in a public area
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=1)
this i
e parallel subspace
diagonalization. Thank you very much.
*With Best Regards:*
> *
> *
> *CH. Ramesh Kumar,
> Research Student,
> Computational Chemistry Lab,
> IICT-**
> Hyderabad.
> *
>
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On Aug 24, 2011, at 2:30 , lilonghua wrote:
> Does SOC (spin-orbit coupling) conflict with HSE06 in pwscf?
with all hybrid functionals, I guess: I do not think spin-orbit
calculations are implemented in this case, unfortunately
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ
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On Aug 30, 2011, at 8:57 , jchuang wrote:
> nbnd= 20
>
consider that the highest bands may not be accurately
calculated. Try to increase this number
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax
On Aug 20, 2011, at 3:05 , Jose Luis Gordillo Ruiz wrote:
> I always got discrepancies in lda+U_force, lda+U_gamma,
> noncolin-constrain_total and relax2-bfgs_ndim3 and relax2.
> Additionally, intel and pathscale produce discrepancies in
> md-pot_extrap2.
>
> any suggestions?
if they are small,
On Aug 30, 2011, at 12:29 , Ramesh Kumar wrote:
> My problem is, when I use the older version of PWScf (v.4.0.1),
> the output file is writing that the program is using a parallel
> distributed memory algorithm and when I use the new version
> (v.4.3.1), a serial algorithm was used. Would you ple
2
0.1249 0.1249 0. 43
0.1041 0.1041 0. 44
0.0833 0.0833 0. 45
0.0624 0.0624 0. 46
0.0416 0.0416 0. 47
0.0208 0.0208 0. 48
0. 0. 0. 49
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*Wang Di**
The Crystal Lab,*
*AnHui Institute of Optics and Fine Mechanics, ***
*Chinese Academy of Sciences,**
No350. , Shushanhu Road, Hefei, 230031, China**,
E-mail: WangDiean at gmail.com** ,*
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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olo Universit?rio de Volta Redonda
> Universidade Federal Fluminense
>
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Dear Paolo Giannozzi,
The error message is about MPI:
"Fatal error in PMPI_Barrier: Other MPI error, error stack:
PMPI_Barrier(363).: MPI_Barrier(comm=0x8405) failed
MPIR_Barrier_impl(251):
MPIR_Bcast_impl(1150).:
..."
some contents of output file ar
Dear Gabriele and Fabio,
thanks for your replies! With relation to the Gabriele's concerns:
i) I use gfortran compiler under linux (Debian). The linear algebra
packages are the standart for the distribution. I use too the MPICH to
run the paralel jobs.
ii) With relation to the ecutrho variab
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