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Dear Developers,

I'm calculating Excited states from BSE of BAs.When I use this command" mpirun -np 4 exicitingmpi &". It stops unexpectedly.At the end of INFOXS.OUT is:

| EXCITING NITROGEN started for task xsgeneigvec (301) =
| version hash id: =
| MPI version using 4 processor(s) =
| | using MPI-2 features =
| =
| Date (DD-MM-YYYY) : 26-05-2020 =

One-shot GS runs for BSE calculations

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
One-shot GS runs for k+qmt/2 grids
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Info(xsgeneigvec): Generating eigenvectors for Q-point 1


And the terminal reports:
forrtl: severe (174): SIGSEGV, segmentation fault occurred

However, if I use excitingser to do the calculation, it finishs successfully.
I wonder why I can't do a parallel calculation of BSE and how to solve this problem ?
Thanks very much for your help~

Haodong Mei
Master student
Department from Fudan University

Dear developers:

I have compiled exciting. But when I start to do a simple calculation in your website named "How to start an exciting calculation"

I changed

<structure speciespath="$EXCITINGROOT/species">

into

<structure speciespath="/home/exciting-nitrogen/species">

When I typed pwd command in terminal, it shows that:

root@larry261-virtual-machine:/home/exciting-nitrogen/my_first_tutorial/diamond# pwd
/home/exciting-nitrogen/my_first_tutorial/diamond

Now, I want to inquire you what's wrong with my program?

In addition, which folder should I put the input file?

Thank you!

Yours sincerely!

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Hi Christian,

Thankyou for the responds. I am using the default species file (from the latest EXCITING release). The Iridium edge I am mostly interested in is the L3/L2 edge but have tried the K edge) and the relevant states are set to core states.

Below I have included the basic input file I am using, just in case you can see if I have made an error.

#######
<input>

<title>IrTe2</title>

<structure speciespath="/data/spjr3/exciting/species">
<crystal scale="7.42662496578">
<basevect> 1.0000000000 0.0000000000 0.0000000000</basevect>
<basevect> -0.4999999234 0.8660252712 0.0000000000</basevect>
<basevect> 0.0000000000 0.0000000000 1.3722644296</basevect>
</crystal>
<species speciesfile="Ir.xml">
<atom coord=" 0.000000000000000 0.000000000000000 0.000000000000000 "/>
</species>
<species speciesfile="Te.xml">
<atom coord=" 0.333333333499999 0.666666666669888 0.250000000000000 "/>
<atom coord=" 0.666666666677777 0.333333333314444 0.750000000022222 "/>
</species>
</structure>

<groundstate do="skip" maxscl="400" ngridk="5 5 5" xctype="LDA_PW" rgkmax="6.0" gmaxvr="25.0" nempty="40">
</groundstate>

<xs
xstype="BSE"
ngridk="3 3 3"
vkloff="0.05 0.15 0.25"
ngridq="3 3 3"
nempty="30"
broad="0.018"
tevout="true"
tappinfo="true" >

<energywindow
intv="404 475.0"
points="1500" />

<screening
screentype="full"
nempty="100" />

<BSE
xas="true"
xasspecies="1"
xasatom="1"
xasedge="L3"
bsetype="singlet"
nstlxas="1 25" />

<qpointset>
<qpoint>0.0 0.0 0.0</qpoint>
</qpointset>

</xs>

</input>

####

Thankyou for your help,

Best,

Steve

Re: Iridium XAS problem by spjr3spjr3, 23 May 2020 11:37

Hi Steve,

I am sorry that you are running into this frustrating issue. Are you using the default Iridium species file? If you are not using the default species file, could you provide the species file? Which Iridium edges are you interested in? Please make sure that the corresponding states are treated as core states in the species file (core=true).

Sincerely,

Christian Vorwerk
(exciting team)

Re: Iridium XAS problem by vorwerkcvorwerkc, 20 May 2020 09:53

Hi,

I am currently doing some work with Iridium based compounds but having problems running a BSE (XAS). I can successfully run groundstate calculations on several different Ir based compounds but when I start the BSE calculations the code initialized and starts the first task (xsgeneigvec (301)), but will not go any further. By this I mean the job doesn't stop running or produce any errors but after several days will not go pass this stage or update any files.
I know the input file I am using is correct as I have preformed this type of calculations on different compounds. I have also tried running the calculation on different edges of Ir and I have check that it is not a structural problem as I have been able to complete a BSE job on different atoms in the Ir base compounds.

I assume from everything that I have tested, that the problem lies with the Iridium itself and potentially the species file, however as I have no errors being produced I have no idea where to start in fixing the problem.

Any help you can provide would be very much appreciated.

Best,

Steve

Iridium XAS problem by spjr3spjr3, 17 May 2020 11:19

I compile my exciting using python 2.7.13_gcc-6.2.0

When I try to obtain the visualization of energy-vs-strain curve using PLOT-energy.py, I obtain the follow error message:
Traceback (most recent call last):
File "../../../exciting/tools/PLOT-energy.py", line 8, in <module>
from pylab import *
File "/apps/chpc/bio/python/2.7.13_gcc-6.2.0_openmpi-2.0.0/lib/python2.7/site-packages/pylab.py", line 1, in <module>
from matplotlib.pylab import *
File "/apps/chpc/bio/python/2.7.13_gcc-6.2.0_openmpi-2.0.0/lib/python2.7/site-packages/matplotlib/pylab.py", line 252, in <module>
from matplotlib import cbook, mlab, pyplot as plt
File "/apps/chpc/bio/python/2.7.13_gcc-6.2.0_openmpi-2.0.0/lib/python2.7/site-packages/matplotlib/pyplot.py", line 115, in <module>
_backend_mod, new_figure_manager, draw_if_interactive, _show = pylab_setup()
File "/apps/chpc/bio/python/2.7.13_gcc-6.2.0_openmpi-2.0.0/lib/python2.7/site-packages/matplotlib/backends/init.py", line 62, in pylab_setup
[backend_name], 0)
File "/apps/chpc/bio/python/2.7.13_gcc-6.2.0_openmpi-2.0.0/lib/python2.7/site-packages/matplotlib/backends/backend_tkagg.py", line 4, in <module>
from . import tkagg # Paint image to Tk photo blitter extension.
File "/apps/chpc/bio/python/2.7.13_gcc-6.2.0_openmpi-2.0.0/lib/python2.7/site-packages/matplotlib/backends/tkagg.py", line 5, in <module>
from six.moves import tkinter as Tk
File "/apps/chpc/bio/python/2.7.13_gcc-6.2.0_openmpi-2.0.0/lib/python2.7/site-packages/six.py", line 203, in load_module
mod = mod._resolve()
File "/apps/chpc/bio/python/2.7.13_gcc-6.2.0_openmpi-2.0.0/lib/python2.7/site-packages/six.py", line 115, in _resolve
return _import_module(self.mod)
File "/apps/chpc/bio/python/2.7.13_gcc-6.2.0_openmpi-2.0.0/lib/python2.7/site-packages/six.py", line 82, in _import_module
import(name)
File "/apps/chpc/bio/python/2.7.13_gcc-6.2.0_openmpi-2.0.0/lib/python2.7/lib-tk/Tkinter.py", line 39, in <module>
import _tkinter # If this fails your Python may not be configured for Tk
ImportError: No module named _tkinter

What could be causing it …?

Thuto

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Thank you Pasquale, the compilation worked very well with Python 2.7.13 …

Thuto

Dear Thuto Mosuang,

the compilation error you get is probably generated by the advanced version of python installed on your machine (Python 3.6) combined with the use of the anaconda environment. I remind you that the current version of the exciting scripts has been tested with Python 2.7.13 without the anaconda environment. I guess, everything should work if you run the scripts using python versions prior to Python 3.0.

This issue should be solved in the next coming release.

Yours sincerely,

Pasquale Pavone
(exciting team)

I'm trying to debug the subroutine: SETUP-elastic-strain.py

In the process I obtained:

Traceback (most recent call last):
File "../../exciting/tools/SETUP-elastic-strain.py", line 113, in <module>
determinant = numpy.linalg.det(axis_matrix)
File "/apps/chpc/bio/anaconda3/lib/python3.6/site-packages/numpy/linalg/linalg.py", line 2089, in det
_assertRankAtLeast2(a)
File "/apps/chpc/bio/anaconda3/lib/python3.6/site-packages/numpy/linalg/linalg.py", line 207, in _assertRankAtLeast2
'at least two-dimensional' % a.ndim)
numpy.linalg.LinAlgError: 1-dimensional array given. Array must be at least two-dimensional

please help …!

cif to xml
relabedrelabed 30 Apr 2020 17:24
in discussion Forum / Support Questions » cif to xml

how i can convert cif file of structure into an xml file ?

cif to xml by relabedrelabed, 30 Apr 2020 17:24

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Do you have disturbance in your life problems and not getting desired results? Here is the solution of all problems like Get your love back by Vashikaran, Want to get/win your love back or want to get married with your beloved, Are you in troubles due to black magic i.e. somebody has performed bad deeds for you by way of using tantra-mantra, Problem like Health issues, Spendthrifts, Voyages, Homely violence, Husband/Wife be doubt in illicit relationship, Son/Daughter being out of control, Want to know about your previous births and vice and virtues, Want to know about your previous births, Still, you have no child comfort, Metaphysical or ghost problems etc. We provide permanent resolution of tantra mantra, black magic, ilmi or Ruhani illusion, voodoo and all astrological, paranormal, occult and metaphysical vashikaran for love ,Health problems, Business Problems, Black magic (Jadu-Tona ) Problems and other related problems in issues. You can use Hypnotism ( Vashikaran ) for fulfill your following wishes : To Get your True love e provides highly effective astrological and related solutionsall problems of one’s life like Love marriages
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there are many types of vashikaran like mohini vashikaran, stri vashikaran, kamdev vashikaran etc, if you want to get help of world famous vashikaran specialist baba so dont waste your time and immediately call astrologer baba at +91-8107429992 he will give you a perfect solution of your every kind of problem like: love marriage problem, vashikaran specialist, black magic solution, graha klesh, karobar,intercast love marriage problem solution, vashikaran mantra for love marriage, vashikaran mantra for love, career problem solution, vashikaran astrology, vashikaran mantra, business problem solution, santan samasya (childless problem solution), lal kitab upay, indian vashikaran, black magic specialist, spell of black magic, etc. baba ji is the most famous indian astrologer love marriage vashikaran specialist baba. if you have any problem with marriage life so dont worry baba ji give you solution of your relationship problem… astrologer, psychic healer, traditional healer, voodoo and doll spells,love spell,baba aghori ji,mantra for love,Get your love back by vashikaran, vashikaran mantras for love, love and astrology, spell and magic, how to get a boyfriend back, magic spell, love spell, to get back your ex, Vashikaran, get your love back, get ex back, black magic, mantra,Guide to Astrology, numerology, horoscopes, Indian astrology, Compatibility and match making for 12 zodiac signs. +91 8107429992

Astrology and Horoscope prediction for Aries, Taurus, Gemini, Cancer, Leo, Virgo, Libra, Scorpio, Sagittarius, Capricorn, Aquarius, Pisces on love, money, relationships, career., Powerful Vashikaran Tilak,Genuine Vashikaran Amulets,Kamakhya Vashi Karan Mantra,Vasikaran Practices India , invisible, supernatural, omnipresent force, education, livelihood, family, business, Traditional, Vedic, Astrology, planets, mantra, gems, medican, daan, snnan, yantras,Traditional, Vedic, Astrology, planets, mantra, gems, medican, daan, snnan, yantrasVashikaran,Vashikaran Services, Love Spells,Wicca,Vodoo Magic, Hypnotism is the mode to possess one?s mind in accordance with your wish. Hypnotism is done with the help of Tantra Powers.intercast,tona totka,tantra mantra,jadu tona,kali kitab,kala jadu,get love back by vashikaran,marriage vashikaran Powerful Vashikaran Mantra, Voodoo-spell, Mohini Mantra for love, Mohini Vashikaran, MOHINI VASHIKARAN PUJA, puja services worldwide Vedic Shastras, Indra Jal, Mantra Puja Havan, Talisman yantra, Divine blessings and Wish fulfillment puja havan, Manglik Dosha and Kal Sarpa Puja, remedy Birth Chart Kundli, Horoscope Astrology Lal Kitab and Vedic Remedy and removal of fault in Horoscope by worship or Gemology.+91 8107429992

Do you have disturbance in your life problems and not getting desired results? Here is the solution of all problems like Get your love back by Vashikaran, Want to get/win your love back or want to get married with your beloved, Are you in troubles due to black magic i.e. somebody has performed bad deeds for you by way of using tantra-mantra, Problem like Health issues, Spendthrifts, Voyages, Homely violence, Husband/Wife be doubt in illicit relationship, Son/Daughter being out of control, Want to know about your previous births and vice and virtues, Want to know about your previous births, Still, you have no child comfort, Metaphysical or ghost problems etc. We provide permanent resolution of tantra mantra, black magic, ilmi or Ruhani illusion, voodoo and all astrological, paranormal, occult and metaphysical vashikaran for love ,Health problems, Business Problems, Black magic (Jadu-Tona ) Problems and other related problems in issues. You can use Hypnotism ( Vashikaran ) for fulfill your following wishes : To Get your True love e provides highly effective astrological and related solutionsall problems of one’s life like Love marriages
+91 8107429992

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