Re: [Wien] WIEN2k-3233

2023-11-30 Thread Peter Blaha
Please look into the documentation (web) of   module  and how to load 
modules.


However, from what you listed as available modules, I can see only 
rather old ifort compilers and no fftw.


You can install   OneApi (ifort+mkl from Intel) and fftw yourself also 
as a user. (This is free software, for fftw also see the UG installation 
tips).


Am 30.11.2023 um 14:27 schrieb Safae Benyoussef:

Hello,
Thank you for your response.
The managers of the center, gave us the hand to install the code only 
in our account, but I have a problem with the libraries the wien2k code 
requires: ifort, libxc, fftw3. these libraries exist when I type 
module avail:


module avail
- /trinity/shared/modules/groups/ -
userspace/custom userspace/tr17.10

- /home/.pgi/modulefiles/ -
openmpi/2.1.2/2018 pgi/2018 PrgEnv-pgi/18.4(default)
pgi/18.4(default) pgi-llvm

- /trinity/shared/modules/tr17.10/x86_64/compiler -
cuda/7.5 gcc/7.2.0 intel-suite python3/3.6.3
cuda/8.0 intel-compiler/32/2018.0.128 oracle-jdk/1.8.0_171
cuda/9.1 intel-compiler/64/2018.0.128 python2/2.7.14

- /trinity/shared/modules/tr17.10/x86_64/mpi -
intel-mpi/64/2018.0.128 mvapich2/gcc72/ofed/2.2 mvapich2/icc18/psm2/2.2 
openmpi/icc18/ofed/3.0.0
mpich/gcc72/psm2/3.2.1 mvapich2/gcc72/psm2/2.2 openmpi/gcc72/ofed/3.0.0 
openmpi/icc18/psm2/3.0.0

mpich/icc18/psm2/3.2.1 mvapich2/icc18/ofed/2.2 openmpi/gcc72/psm2/3.0.0

- /trinity/shared/modules/tr17.10/x86_64/libraries -
blas/3.7.1 fftw3/icc18/3.3.6-pl2 intel-tbb/32/2018.0.128
blas/gcc72/3.7.1 fftw3/icc18/impi/3.3.6-pl2 intel-tbb/64/2018.0.128
blas/icc18/3.7.1 fftw3/icc18/mvapich2/3.3.6-pl2 lapack/3.7.1
boost/gcc72/1.65.1 fftw3/icc18/openmpi/3.3.6-pl2 lapack/gcc72/3.7.1
boost/gcc72/mvapich2/1.65.1 hdf5/gcc72/1.10.1 lapack/icc18/3.7.1

but how can I call them and declare the paths for the compilation (which 
command)

If there is any way to copy the path in bachrc file ?
if you do me a favor and send me a link or a method to solve this 
problem, I will be grateful.


Cordially,
Safae Benyoussef

Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef 
mailto:safaebenyous...@gmail.com>> a écrit :


Hello,

I would like to inform you that I am trying to install the code in
my account on a supercomputer.

I would greatly appreciate your guidance.

Thank you in advance for your assistance.

Cordially,

Safae Benyoussef


Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef
mailto:safaebenyous...@gmail.com>> a écrit :

Hello,

I am writing to seek your assistance in the installation of the
code.

Could you tell me how to install the code in the user account
and call the libraries: ifort, fftw...

I would greatly appreciate your guidance.

Thank you in advance for your assistance.

Cordially,

Safae Benyoussef


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Re: [Wien] WIEN2k-3233

2023-11-30 Thread Safae Benyoussef
Hello,
Thank you for your response.
The managers of the center, gave us the hand to install the code only
in our account, but I have a problem with the libraries the wien2k code
requires: ifort, libxc, fftw3. these libraries exist when I type module
avail:

module avail
- /trinity/shared/modules/groups/ -
userspace/custom userspace/tr17.10

- /home/.pgi/modulefiles/ -
openmpi/2.1.2/2018 pgi/2018 PrgEnv-pgi/18.4(default)
pgi/18.4(default) pgi-llvm

- /trinity/shared/modules/tr17.10/x86_64/compiler -
cuda/7.5 gcc/7.2.0 intel-suite python3/3.6.3
cuda/8.0 intel-compiler/32/2018.0.128 oracle-jdk/1.8.0_171
cuda/9.1 intel-compiler/64/2018.0.128 python2/2.7.14

- /trinity/shared/modules/tr17.10/x86_64/mpi -
intel-mpi/64/2018.0.128 mvapich2/gcc72/ofed/2.2 mvapich2/icc18/psm2/2.2
openmpi/icc18/ofed/3.0.0
mpich/gcc72/psm2/3.2.1 mvapich2/gcc72/psm2/2.2 openmpi/gcc72/ofed/3.0.0
openmpi/icc18/psm2/3.0.0
mpich/icc18/psm2/3.2.1 mvapich2/icc18/ofed/2.2 openmpi/gcc72/psm2/3.0.0

- /trinity/shared/modules/tr17.10/x86_64/libraries -
blas/3.7.1 fftw3/icc18/3.3.6-pl2 intel-tbb/32/2018.0.128
blas/gcc72/3.7.1 fftw3/icc18/impi/3.3.6-pl2 intel-tbb/64/2018.0.128
blas/icc18/3.7.1 fftw3/icc18/mvapich2/3.3.6-pl2 lapack/3.7.1
boost/gcc72/1.65.1 fftw3/icc18/openmpi/3.3.6-pl2 lapack/gcc72/3.7.1
boost/gcc72/mvapich2/1.65.1 hdf5/gcc72/1.10.1 lapack/icc18/3.7.1
but how can I call them and declare the paths for the compilation (which
command)
If there is any way to copy the path in bachrc file ?
if you do me a favor and send me a link or a method to solve this problem, I
will be grateful.

Cordially,
Safae Benyoussef

Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef 
a écrit :

> Hello,
>
> I would like to inform you that I am trying to install the code in my
> account on a supercomputer.
>
> I would greatly appreciate your guidance.
>
> Thank you in advance for your assistance.
>
> Cordially,
>
> Safae Benyoussef
>
> Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef 
> a écrit :
>
>> Hello,
>>
>> I am writing to seek your assistance in the installation of the code.
>>
>> Could you tell me how to install the code in the user account and call
>> the libraries: ifort, fftw...
>>
>> I would greatly appreciate your guidance.
>>
>> Thank you in advance for your assistance.
>>
>> Cordially,
>>
>> Safae Benyoussef
>>
>
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Re: [Wien] WIEN2k-3233

2023-11-30 Thread Lyudmila Dobysheva via Wien

29.11.2023 00:46, Safae Benyoussef wrote:
the technicians of the supercomputer asked me 
to ask you the question if I could install the code on my user account only.


I'd say that you _must_ install only on your account so that the code is 
not available to everyone.


Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)

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Re: [Wien] WIEN2k-3233

2023-11-29 Thread Peter Blaha
On a supercomputer usually all the required software is installed. 
However, in most cases it is not available as default, but with some 
commands you can get it.

Many systems use "modules", which one can load (best in .bashrc).
But we cannot know of your supercomputer deployes software via modules 
or some other software.
As was said, you have to ask the sysadmin or study any online docu for 
your supercomputer.


Am 28.11.2023 um 21:46 schrieb Safae Benyoussef:

Hello,
Thank you for your response.
I think that my previous email was not very clear.
I followed the commands from the code installation.
First, I got a clean license for me only, I copied the code folder and 
put it on my account and the technicians of the supercomputer asked me 
to ask you the question if I could install the code on my user account only.
I tried to do it but there is a problem to specify the compiler I typed 
ifort
then it detects that the compiler path and the fftw n blas packages ... 
do not exist on the account

then the question how I can specify the packages path and install it.

Cordially,
Safae Benyoussef


Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef 
mailto:safaebenyous...@gmail.com>> a écrit :


Hello,

I would like to inform you that I am trying to install the code in
my account on a supercomputer.

I would greatly appreciate your guidance.

Thank you in advance for your assistance.

Cordially,

Safae Benyoussef


Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef
mailto:safaebenyous...@gmail.com>> a écrit :

Hello,

I am writing to seek your assistance in the installation of the
code.

Could you tell me how to install the code in the user account
and call the libraries: ifort, fftw...

I would greatly appreciate your guidance.

Thank you in advance for your assistance.

Cordially,

Safae Benyoussef


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--
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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] WIEN2k-3233

2023-11-29 Thread Laurence Marks
Please ask your technician (sys_admin) where ifort is on the supercomputer.
They may also have fftw3 already present. These are not things we can
really answer because we cannot see what is on your system.

On Wed, Nov 29, 2023 at 1:06 PM Safae Benyoussef 
wrote:

> Hello,
> Thank you for your response.
> I think that my previous email was not very clear.
> I followed the commands from the code installation.
> First, I got a clean license for me only, I copied the code folder and put
> it on my account and the technicians of the supercomputer asked me to ask
> you the question if I could install the code on my user account only.
> I tried to do it but there is a problem to specify the compiler I typed
> ifort
> then it detects that the compiler path and the fftw n blas packages ... do
> not exist on the account
> then the question how I can specify the packages path and install it.
>
> Cordially,
> Safae Benyoussef
>
>
> Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef 
> a écrit :
>
>> Hello,
>>
>> I would like to inform you that I am trying to install the code in my
>> account on a supercomputer.
>>
>> I would greatly appreciate your guidance.
>>
>> Thank you in advance for your assistance.
>>
>> Cordially,
>>
>> Safae Benyoussef
>>
>> Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef 
>> a écrit :
>>
>>> Hello,
>>>
>>> I am writing to seek your assistance in the installation of the code.
>>>
>>> Could you tell me how to install the code in the user account and call
>>> the libraries: ifort, fftw...
>>>
>>> I would greatly appreciate your guidance.
>>>
>>> Thank you in advance for your assistance.
>>>
>>> Cordially,
>>>
>>> Safae Benyoussef
>>>
>> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Emeritus Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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Re: [Wien] WIEN2k-3233

2023-11-29 Thread Safae Benyoussef
Hello,
Thank you for your response.
I think that my previous email was not very clear.
I followed the commands from the code installation.
First, I got a clean license for me only, I copied the code folder and put
it on my account and the technicians of the supercomputer asked me to ask
you the question if I could install the code on my user account only.
I tried to do it but there is a problem to specify the compiler I typed
ifort
then it detects that the compiler path and the fftw n blas packages ... do
not exist on the account
then the question how I can specify the packages path and install it.

Cordially,
Safae Benyoussef


Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef 
a écrit :

> Hello,
>
> I would like to inform you that I am trying to install the code in my
> account on a supercomputer.
>
> I would greatly appreciate your guidance.
>
> Thank you in advance for your assistance.
>
> Cordially,
>
> Safae Benyoussef
>
> Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef 
> a écrit :
>
>> Hello,
>>
>> I am writing to seek your assistance in the installation of the code.
>>
>> Could you tell me how to install the code in the user account and call
>> the libraries: ifort, fftw...
>>
>> I would greatly appreciate your guidance.
>>
>> Thank you in advance for your assistance.
>>
>> Cordially,
>>
>> Safae Benyoussef
>>
>
___
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Re: [Wien] WIEN2k-3233

2023-11-28 Thread Lyudmila Dobysheva via Wien

28.11.2023 18:30, Safae Benyoussef wrote:
I would like to inform you that I am trying to install the code in my 
account on a supercomputer.

I would greatly appreciate your guidance.


Dear Safae,

Usually if you follow the guidance in the manual it is done without 
problems. When a problem appear you are to describe it here, in the 
list, and we will help.
Also, ask for help your system administrator which knows exactly 
features of your computer and which packages are already installed, and 
how to do if otherwise.


Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)

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Re: [Wien] WIEN2k-3233

2023-11-28 Thread Safae Benyoussef
Hello,

I would like to inform you that I am trying to install the code in my
account on a supercomputer.

I would greatly appreciate your guidance.

Thank you in advance for your assistance.

Cordially,

Safae Benyoussef

Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef 
a écrit :

> Hello,
>
> I am writing to seek your assistance in the installation of the code.
>
> Could you tell me how to install the code in the user account and call the
> libraries: ifort, fftw...
>
> I would greatly appreciate your guidance.
>
> Thank you in advance for your assistance.
>
> Cordially,
>
> Safae Benyoussef
>
___
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Re: [Wien] WIEN2k-3233

2023-11-02 Thread Burhan Ahmed
Tutorial 5 works fine for me. I just followed up with the two documentations

  1.
WloopPHI: A tool for ab initio characterization of Weyl semimetals (
https://doi.org/10.48550/arXiv.2008.08124


2. Tutorial 5: Weyl points characterization in TaAs
https://wien2k-algerien1970.blogspot.com/2021/12/tutorial-5-weyl-points-characterization.html
[https://lh3.googleusercontent.com/blogger_img_proxy/ALY8t1tclpmH-J07Y3QKrEKqHSERW9cqDY18ks9FhshgSbl1vP5LN3kVrbT_Z_3l6PUsEG3bl_OwTVosrHjB7YEugdykBj4--fKnCchqUpSrmX03BRoQs_GRSXjNinjtgIJ9Zty-YqnG=w1200-h630-p-k-no-nu]
Tutorial 5: Weyl points characterization in 
TaAs
  In this tutorial, we calculate the chirality of Weyl points (using WIEN2K 
density functional pa...
wien2k-algerien1970.blogspot.com



From: Wien  on behalf of Safae 
Benyoussef 
Sent: Thursday, November 2, 2023 1:56 PM
To: Wien@zeus.theochem.tuwien.ac.at 
Subject: [Wien] WIEN2k-3233


Hello,

I am writing to seek your assistance in testing Example 5 of the tutorial for 
Raspberry Pi - TaAs.

I have encountered several issues while attempting to run this example. Despite 
my efforts to resolve them by using both the Wein19, Wein21, and Wein23 
versions, the same errors persist:

d
Input file name: Wloop.in
Additional options:
Checking existance of Wloop.in
-- OK
Success
Working directory = 
/home/halima/Documents/wien19/SRC_BerryPI/BerryPI/tutorials/tutorial5/TaAs
Wilson Loop -  1 of 91
  File "/home/halima/Documents/wien19/SRC_BerryPI/BerryPI/berrypi", line 184
print(DEFAULT_PREFIX + f"SCRATCH = {scratch}")
^
SyntaxError: invalid syntax
Traceback (most recent call last):
  File "WloopPHI.py", line 267, in 
direction, Data = Solve(WorkingDir, KlistFileName, n, multiplier, S_Band, 
E_Band, K_Start, K_End)
  File "WloopPHI.py", line 162, in Solve
with open(berrypiOutFileName, 'r') as read_file:
FileNotFoundError: [Errno 2] No such file or directory: 'TaAs.outputberry'

I would greatly appreciate your guidance and support in troubleshooting and 
resolving these issues.

Thank you in advance for your assistance.

Cordially,

Safae Benyoussef
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Re: [Wien] WIEN2k-3233

2023-11-02 Thread Peter Blaha
I'm not a python expert, but when I google "python print" it tells me 
that the  "f-strings" like


>  print(DEFAULT_PREFIX + f"SCRATCH = {scratch}")
>  ^
> SyntaxError: invalid syntax

are supported only in python 3.6 or later.
Most likely, you must update your python version.

Regards
Peter Blaha

Am 02.11.2023 um 14:56 schrieb Safae Benyoussef:

Hello,

I am writing to seek your assistance in testing Example 5 of the 
tutorial for Raspberry Pi - TaAs.


I have encountered several issues while attempting to run this example. 
Despite my efforts to resolve them by using both the Wein19, Wein21, and 
Wein23 versions, the same errors persist:


d
Input file name: Wloop.in
Additional options:
Checking existance of Wloop.in
-- OK
Success
Working directory = 
/home/halima/Documents/wien19/SRC_BerryPI/BerryPI/tutorials/tutorial5/TaAs

Wilson Loop -  1 of 91
   File "/home/halima/Documents/wien19/SRC_BerryPI/BerryPI/berrypi", 
line 184

     print(DEFAULT_PREFIX + f"SCRATCH = {scratch}")
                                                 ^
SyntaxError: invalid syntax
Traceback (most recent call last):
   File "WloopPHI.py", line 267, in 
     direction, Data = Solve(WorkingDir, KlistFileName, n, multiplier, 
S_Band, E_Band, K_Start, K_End)

   File "WloopPHI.py", line 162, in Solve
     with open(berrypiOutFileName, 'r') as read_file:
FileNotFoundError: [Errno 2] No such file or directory: 'TaAs.outputberry'

I would greatly appreciate your guidance and support in troubleshooting 
and resolving these issues.


Thank you in advance for your assistance.

Cordially,

Safae Benyoussef


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--
--
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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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