Dear all Users
Can transiesta " Version 2.6.29 " run in parralel mode?
Thank you
Best regards
Akbar
Dear Users
I have Compile and run siesta in parallel mode.but when i look at my
.out file i see at the bigining that written
Siesta Version: siesta-2.0.2
Architecture : x86_64-unknown-linux-gnu--Intel
Compiler flags: ifort -g
SERIAL version
* Running in serial mode
>> Start of run: 25-FEB-2010
Hi,Barraza-lopez
This is what the error says in the OUT file. I am not quite understand
what it means.
Au pseudopotential generation: Troullier-Martins
nlseigenvalue rc cdrc delta
Requested rc inside node ! ** rzero, rextr, rc_input: 0.308 0.475
0.000
rc
Hi,
Indeed, if Siesta detects that you are using an XV file, it assumes a
restart, and unfortunately mixed-mode restarts are not correctly
implemented. You can get around it by using the SystemLabel.STRUCT_OUT
file that is produced at the end of the CG optimization. Rename it to
SystemLabel.STRUCT
Thank you for your message!
On Wed, 24 Feb 2010 17:36:46 -0500 (EST), "Barraza-lopez, Salvador"
wrote:
> Hi Ma Xiao,
> Mind the spacing. You can take a pseudo file from the examples directory
> and replace the numbers and labels you want. That way you ensure having
a
> *format* the ATOM progra
Hi Ma Xiao,
Mind the spacing. You can take a pseudo file from the examples directory and
replace the numbers and labels you want. That way you ensure having a *format*
the ATOM program will understand: ATOM does not have the FDF features that
SIESTA has, so you have to not add a single more n
Hi all,
We would like to start an MD simulation from the end of a geometry optimisation
(to get rid of close contacts and wrong bond lengths first). We are first doing
a CG optimisation and then restart with "MD.UseSaveXV true" (and "UseSaveData
false"). The optimisation goes OK, but the MD fa
Hi, all:
When I run the program to get the pseudopotential of Au atom, I found
the error below.
cp: cannot stat `VPSOUT': No such file or directory
cp: cannot stat `VPSFMT': No such file or directory
==> Output data in directory Au.tm2
==> Pseudopotential in Au
LogDer does not affect the pseudo. It is for testing purposes only.
I am trying to generate a pseudopotential for Au. I am wondering how to
define the Lodger R? Is there any rule to define the lodger R for specific
element?
Hi,
I believe you meant "Logder" R, for logarithmic derivative. Surely
the radius should be larger than any of the r_c . A value midway
between 1st nearest neighbor of the structure you want is a reasonable
choice.
Regards,
Roberto
On Wed, 24 Feb 2010, Xiao Ma wrote:
Hi,
I am tryi
Hi,
I am trying to generate a pseudopotential for Au. I am wondering how to define
the Lodger R? Is there any rule to define the lodger R for specific element?
Xiao
Hi,
I am trying to generate a pseudopotential for Au. I am wondering how to
define the Lodger R? Is there any rule to define the lodger R for specific
element?
Xiao
Dear Peter And Jason
Thank you very much i will try to make it.as you suggested.
if there was any difficulty i will let you know
Best regards
Akbar
On Wed, Feb 24, 2010 at 6:04 PM, Peter Koval wrote:
> Dear Akbar!
>
> Jason gave a good solution.
>
> More extended instructions would be like this
Dear Akbar!
Jason gave a good solution.
More extended instructions would be like this
> make zgesv_lapack.a
change your arch.make to add zgesv_lapack.a to the LAPACK_LIBS
LAPACK_LIBS=dc_lapack.a liblapack.a zgesv_lapack.a
and then
> make
It compiles at my side.
Best of luck!
Peter
On Wed, F
Dear Peter
Here is the file.
in additioin i should mention that just while compiling Transiesta there is
problem and i get the same massage that i sent you.
Thank you very much.
On Wed, Feb 24, 2010 at 4:51 PM, Peter Koval wrote:
> Dear Akbar!
>
> Please, send the file. I will try to find th
Dear Akbar!
Please, send the file. I will try to find the problem.
Best regards,
Peter
On Wed, Feb 24, 2010 at 4:13 AM, akbar jahangiri wrote:
> Dear jason and peter
>
> i have still problem the solution which jason suggested to me,it did not
> work.
>
> i was thinking that may be that is beca
Dear Siesta list!
I am trying to calculate the transmission for a Diamond crystal using
TranSIESTA, but I have some problems when increasing the basis size. When
going from single-zeta to double-zeta the transmission drops quite much, and
the result obtained for the SZ-run is more what I expect fo
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