Dear Prof Oleg,
Thank you for your suggestion, I don't work on personal computer and Python2.6
version is installed.Is it ok? please find config.py as attached file.
Your suggestion is very much appreciated.
Looking forward for your answer.
All my best,
Halim
Le Jeudi 7 septembre 2017 21h49, "Rubel, Oleg" <rub...@mcmaster.ca> a écrit
:
Ok. Can you reply with config.py file attached?
I remember python being picky about single quote signs for the text variable
enclosures.
...
#fix for location of python file locations when executing from the python
commandline
DEFAULT_BIN_PATH='/home/rubel/BerryPI'
#Fix for python path to make sure it grabs the latest version
DEFAULT_PYTHON_PATH='/software/CentOS-6/tools/python-2.7.3/bin/python’
…
Also check
[rubel@lg-1r14-n04 GaN-W]$ which berrypi
Here is what I have:
alias berrypi='/software/CentOS-6/tools/python-2.7.3/bin/python
/home/rubel/BerryPI/berrypi'
/software/CentOS-6/tools/python-2.7.3/bin/python
Thanks
Oleg
> On Sep 7, 2017, at 14:28, halim said <halim_sai...@yahoo.fr> wrote:
>
> Dear Prof Oleg,
>
> Thank you for your answer. I changed the path in config.py and set it as in
> the mentioned folder, also the folder home/ha/SRC_BerryPI/BerryPI
> exists.
>
> The same error occurs after changing the path, please what to do to solve the
> problem?
>
> I appreciate your help.
>
> Halim
>
>
> Le Jeudi 7 septembre 2017 19h23, "Rubel, Oleg" <rub...@mcmaster.ca> a écrit :
>
>
> Please check that the folder /home/ha/SRC_BerryPI/BerryPI
> really exists. Your error message suggests that it can be
> /home/ha/WIEN2k/SRC_BerryPI/BerryPI
> In this case you should edit DEFAULT_BIN_PATH in config.py
>
> I hope it will fix your problem
> Oleg
>
> > On Sep 7, 2017, at 12:11, halim said <halim_sai...@yahoo.fr> wrote:
> >
> > Dear Wien2k users community,
> >
> > I am facing problem when running berrypi, i followed the example of GaN,
> > but i am getting this error. How to solve it.
> >
> > gan> berrypi -k6:6:6
> > Traceback (most recent call last):
> > File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/berrypi", line 25, in <module>
> > import submoduleProcess as b_PySubProcess
> > File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/submoduleProcess.py", line 11,
> >in <module>
> > from config import BERRY_DEFAULT_CONSOLE_PREFIX as DEFAULT_PREFIX
> > File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/config.py", line 14
> > DEFAULT_BIN_PATH=/home/ha/SRC_BerryPI/BerryPI
> > ^
> > SyntaxError: invalid syntax
> >
> >
> >
> > I would be thankful for your suggestion and answer to solve the problem.
> >
> > Looking forward your answer.
> >
> > Halim Said
>
> >
> >
> >
> >
> >
> > _______________________________________________
> > Wien mailing list
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>
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'''
This file includes configuration for the berry simulation automation
process.
1. I setup the automation to accept a special object, this object can
be created automatically.
'''
#######################################################
#### DEFAULT PATHS ####################################
#######################################################
#fix for location of python file locations when executing from the python
commandline
DEFAULT_BIN_PATH=/home/ha/SRC_BerryPI/BerryPI
#Fix for python path to make sure it grabs the latest version
DEFAULT_PYTHON_PATH=/usr/bin/python
########################################################
####Some default values for the automation of each case
########################################################
#NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
DEFAULT_NUMBER_OF_KPOINTS = 0 #Recommended not to change
#This value is used if one isn't provided in the configuration
#for key 'K-Mesh Divisions'
DEFAULT_KMESH_DIVISIONS = (10,10,10)
#Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
DEFAULT_KMESH_SHIFT = 0 #Always 0
#Enter minimal and maximal Bloch band,[n1 n2]:
DEFAULT_BLOCH_BAND = None
#Enter number of Wannier functions,[n1]:
DEFAULT_WANNIER_FUNCTIONS = 1
#Enter center atom and character[n1 s/p/d/f]:(e.g.: 2 d)
DEFAULT_CENTER_ATOM_AND_CHARACTER = '2 d'
####
#Include LAPW1 (True, False)
DEFAULT_INCLUDE_LAPW1 = True
#Determines if lapw1 is performed in parallel
DEFAULT_INCLUDE_LAPW1_PARALLEL = False
####Configuration Options for entire automation process
#If True, the first error the automation comes upon will prevent the
#process from continuing
BERRY_EXIT_ON_ERROR = True
#prefix displayed in the terminal
BERRY_DEFAULT_CONSOLE_PREFIX = '[ BerryPI ] '
#extension used for the file to store the polarized value output
BERRY_FILE_EXTENSION = '.berrypi'
####
#insert objects like the exampleObject into the automation list before running
berryPyConfigAutomationList = []
#################################################################################
############################## Configuration For Each AUTOMATION
################
#################################################################################
#I get a segmentation fault when I run this (?????)
lattice0_config = {
'Structure Name' : 'AlAs',
'Structure Path' : '/home/stud2/AlAs',
'Number of K-Points' : DEFAULT_NUMBER_OF_KPOINTS, #always use Default
'K-Mesh Divisions' : (6,6,6), #X, Y, Z
'K-Mesh Shift' : DEFAULT_KMESH_SHIFT, #always use Default
'Bloch Band Range' : DEFAULT_BLOCH_BAND,
'Number of Wannier Functions' : DEFAULT_WANNIER_FUNCTIONS, #always use
Default
'Center Atom and Character' : DEFAULT_CENTER_ATOM_AND_CHARACTER, #always
use Default
'Perform LAPW1' : DEFAULT_INCLUDE_LAPW1,
'LAPW1 in Parallel' : DEFAULT_INCLUDE_LAPW1_PARALLEL,
}
ba_config = {
'Structure Name' : 'BaTiO3-centrio',
'Structure Path' :
'/home/stud2/BaTiO3-berry/BaTiO3-tetra/experimentalBaTiO3/BaTiO3oldwien2k/BaTiO3min/BaTiO3min_vol__-2.0/BaTiO3-centrio',
'Number of K-Points' : DEFAULT_NUMBER_OF_KPOINTS, #always use Default
'K-Mesh Divisions' : (10,10,9), #X, Y, Z
'K-Mesh Shift' : DEFAULT_KMESH_SHIFT, #always use Default
'Bloch Band Range' : DEFAULT_BLOCH_BAND,
'Number of Wannier Functions' : DEFAULT_WANNIER_FUNCTIONS, #always use
Default
'Center Atom and Character' : DEFAULT_CENTER_ATOM_AND_CHARACTER, #always
use Default
'Perform LAPW1' : DEFAULT_INCLUDE_LAPW1,
'LAPW1 in Parallel' : DEFAULT_INCLUDE_LAPW1_PARALLEL,
}
ba_test = {
'Structure Name' : 't-Se',
'Structure Path' : '/home/stud2/Se-polarization/lambda0/t-Se',
'Number of K-Points' : DEFAULT_NUMBER_OF_KPOINTS, #always use Default
'K-Mesh Divisions' : (10,10,10), #X, Y, Z
'K-Mesh Shift' : DEFAULT_KMESH_SHIFT, #always use Default
'Bloch Band Range' : DEFAULT_BLOCH_BAND,
'Number of Wannier Functions' : DEFAULT_WANNIER_FUNCTIONS, #always use
Default
'Center Atom and Character' : DEFAULT_CENTER_ATOM_AND_CHARACTER, #always
use Default
'Perform LAPW1' : DEFAULT_INCLUDE_LAPW1, #False, #True --> include lapw1,
False --> don't include lapw1
'LAPW1 in Parallel' : DEFAULT_INCLUDE_LAPW1_PARALLEL,
}
ba_test2 = {
'Structure Name' : 'BaTiO3-centrio',
'Structure Path' : '/home/stud2/BaTiO3-berry/BaTiO3-centrio',
'Number of K-Points' : DEFAULT_NUMBER_OF_KPOINTS, #always use Default
'K-Mesh Divisions' : (10,10,10), #X, Y, Z
'K-Mesh Shift' : DEFAULT_KMESH_SHIFT, #always use Default
'Bloch Band Range' : DEFAULT_BLOCH_BAND,
'Number of Wannier Functions' : DEFAULT_WANNIER_FUNCTIONS, #always use
Default
'Center Atom and Character' : DEFAULT_CENTER_ATOM_AND_CHARACTER, #always
use Default
'Perform LAPW1' : DEFAULT_INCLUDE_LAPW1,
'LAPW1 in Parallel' : DEFAULT_INCLUDE_LAPW1_PARALLEL,
}
##############################################
################## Run List ##################
##############################################
#berryPyConfigAutomationList.append(lattice0_config)
#berryPyConfigAutomationList.append(ba_config)
#berryPyConfigAutomationList.append(ba_test)
#berryPyConfigAutomationList.append(ba_test2)
################################################################################
############################## END ###########################################
################################################################################
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