[SIESTA-L] Transiesta convergence

2023-08-24 Por tôpico MANOJ N MATTUR 
Hi,

PFA my fdf file for scattering region...

It's just not converging. It didn't with cut off 200Ry. Now I have reduced
it to 150Ry, still hasn't converged in 24hrs, job's still running. Any
suggestions on what could be done to speed up the convergence...

Regards,
Manoj

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scattering.fdf
Description: application/vnd.fdf

-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

[SIESTA-L] Compiling siesta 4.1.5b, problem with libfdf

2023-08-24 Por tôpico Daniel Bennett 
Hi all,

I am trying to compile siesta 4.1.5b manually and am having some problems. (I 
was previously using the psml version, but psml support is now in the main 
branch so I want to upgrade)

The build process is a little different, requiring an explicit build of libfdf. 
I downloaded and compiled libfdf with the same compilers and modules as I use 
for the siesta build, but when I try to build siesta, it can't seem to find 
libfdf. arch.make file and a log file for make are attached. I tried setting 
FDF_ROOT to /path/to/libfdf as well as  /path/to/libfdf/lib/pkgconfig, which is 
where the libfdf.pc file is located. Neither of these worked for me.

Has anyone else had similar problems? Any advice greatly appreciated.

Thanks,

Daniel Bennett


arch.make
Description: arch.make
GRIDXC was compiled with MPI
GRIDXC was compiled with libxc support
GRIDXC was compiled with libxc support
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/build.mk:512: warning: overriding recipe for target '.c.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/arch.make:94: warning: ignoring old recipe for target '.c.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/build.mk:514: warning: overriding recipe for target '.F.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/arch.make:96: warning: ignoring old recipe for target '.F.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/build.mk:516: warning: overriding recipe for target '.F90.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/arch.make:98: warning: ignoring old recipe for target '.F90.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/build.mk:518: warning: overriding recipe for target '.f.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/arch.make:100: warning: ignoring old recipe for target '.f.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/build.mk:520: warning: overriding recipe for target '.f90.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/arch.make:102: warning: ignoring old recipe for target '.f90.o'
(cd Src; make siesta )
make[1]: Entering directory '/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/Src'
GRIDXC was compiled with MPI
GRIDXC was compiled with libxc support
GRIDXC was compiled with libxc support
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/build.mk:512: warning: overriding recipe for target '.c.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/arch.make:94: warning: ignoring old recipe for target '.c.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/build.mk:514: warning: overriding recipe for target '.F.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/arch.make:96: warning: ignoring old recipe for target '.F.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/build.mk:516: warning: overriding recipe for target '.F90.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/arch.make:98: warning: ignoring old recipe for target '.F90.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/build.mk:518: warning: overriding recipe for target '.f.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/arch.make:100: warning: ignoring old recipe for target '.f.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/build.mk:520: warning: overriding recipe for target '.f90.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/arch.make:102: warning: ignoring old recipe for target '.f90.o'

Compilation architecture to be used: build-mk-scheme
If this is not what you want, create the right
arch.make file using the models in Src/Sys

Hit ^C to abort...
SIESTA_VERSION = 5.0.0-alpha-74-g87d74b5ec

WARNING: This is *not* an official SIESTA release.
WARNING:
WARNING: Unless you are trying a feature or fix that has not
WARNING: been released yet, we strongly recommend the use of
WARNING: official releases of SIESTA, which can be downloaded from
WARNING: https://gitlab.com/siesta-project/siesta/-/releases .


==> Incorporating information about present compilation (compiler and flags)
make "FPPFLAGS=-DF2003  " compinfo.o
make[2]: Entering directory '/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/Src'
GRIDXC was compiled with MPI
GRIDXC was compiled with libxc support
GRIDXC was compiled with libxc support
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/build.mk:512: warning: overriding recipe for target '.c.o'
/net/fs2k02/srv/export/kaxiras/share_root/software/siesta/siesta-4.1.5/build/arch.make:94: warning: ignoring

[SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA

2023-08-24 Por tôpico Nick Papior 
Hi,
I understand that you want to know if the normal vector is in ang or Bohr.

But, a normal vector is, by definition, unit less. It is a direction,
nothing more.
Once siesta has read in the vector, it will normalise it to unit length.

On Wed, 23 Aug 2023, 22:00 肖威,  wrote:

> Dear Nick Papior,
>
> Take the blue font below for example:
> The normal vector consists of two points, pointing from (1.0   1.0   1.0)
> to (1.0   0.5   0.2). What I want to ask is whether the unit of  (1.0
> 0.5   0.2) is Ang.
>
> Here is an example of the use of (Infinite plane) in the SIESTA 4.1.5
> manual (Page 101):
> %block Geometry.Hartree
> plane 1. eV  # The lifting potential on the geometry
> delta
> 1.0   1.0   1.0   Ang  # An intersection point, in the plane
> 1.0   0.5   0.2# The normal vector to the plane
> %endblock Geometry.Hartree
>
> Thank you very much!
> Wei
>
>
> 肖威
> xiaowei951...@163.com
>
> 
>  Replied Message 
> From Nick Papior 
> Date 8/10/2023 04:00
> To  
> Subject [SIESTA-L] ***SPAM*** Re: Question about Gate (Infinite plane) in
> SIESTA
> Hi,
>
> 1. Yes, a plane is defined by a point in the plane, and a normal vector,
> nothing else is needed.
> 2. A normal vector needs no units, it is a vector describing direction,
> not distance. Hence no unit is required.
> 3. Please use 4.1.5 (check the gitlab hosting site for the latest
> release), do not use 4.1-b4.
>
> Den tirs. 8. aug. 2023 kl. 22.00 skrev 肖威 :
>
>> Dear SIESTA developers and users,
>>
>> Here is an example of the use of (Infinite plane) in the SIESTA 4.1-b4
>> manual (Page 101):
>>
>> %block Geometry.Hartree
>> plane 1. eV  # The lifting potential on the geometry
>> delta
>> 1.0   1.0   1.0   Ang  # An intersection point, in the plane
>> 1.0   0.5   0.2# The normal vector to the plane
>> %endblock Geometry.Hartree
>>
>> I have two questions about the above example:
>> 1, Does the normal vector start at (1.0   1.0   1.0) and end at (1.0
>> 0.5   0.2) ?
>> 2, The unit of coordinate (1.0   0.5   0.2) is not marked, is it Ang ?
>>
>> I'm really looking forward to some help.
>>
>> Thank you very much!
>>
>> Wei
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> 肖威
>> xiaowei951...@163.com
>>
>> 
>>
>> --
>> SIESTA is supported by the Spanish Research Agency (AEI) and by the
>> European H2020 MaX Centre of Excellence 
>> (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!UOa65RD3GZxBZZUcwXOkxuudk5V1A4b_er85agHrZToJczDLPBt_sJ1t0bPR2llKSRPsH70dCVXPAnm45g$
>>  
>> 
>> )
>>
>
>
> --
> Kind regards Nick
>
> --
> SIESTA is supported by the Spanish Research Agency (AEI) and by the
> European H2020 MaX Centre of Excellence 
> (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!UOa65RD3GZxBZZUcwXOkxuudk5V1A4b_er85agHrZToJczDLPBt_sJ1t0bPR2llKSRPsH70dCVXPAnm45g$
>  )
>

-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)