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MPI Run
Sahel Loushab (guest) 24 Feb 2018 08:52
in discussion Forum / Support Questions » MPI Run

Dear Caterina,
I want run Exiting in my system.But i want used just 10 core of my system. How can i set this command?

Best regards,
Sahel Loushab

MPI Run by Sahel Loushab (guest), 24 Feb 2018 08:52

Dear Jong,

if you want to use your own tools for broadening or convoluting computed BSE spectra, I recommend you to consider the files EXCITONS_XXX.OUT including only the delta-like solutions of the BSE without any broadening. These files are indeed read by the internal routine of exciting that broadens the spectra with tunable parameters and prints out the EPSILON_XXX.OUT and EPSILON_XXX.OUT.xml files.

Best regards,
Caterina Cocchi
(exciting team)

by Caterina CocchiCaterina Cocchi, 18 Feb 2018 15:48

Thanks Caterina,
Your answer helps a lot.

Actually, I have another question regarding this. I had a XAS spectrum from 'broad=0.007' and I convoluted a Lorentzian function with the fwhm of about 1 eV (a little less than 1 eV because there is already broadening of 0.007 Ha from the calculation). When I compare the one with 'broad=0.037' (about 1 eV broadening) and the other with 'broad=0.007'+post convolution. They are not the same. The former looks much broad.

The question here is that if I want to reproduce 1 eV intrumental broadening in experiment, which way do you recommend? The broadening with calculation alone or broadening with post convolution?

by Jong (guest), 17 Feb 2018 23:40

Hello All,
is the unit of U in eV or in atomic units?

Dear Jong,

if you want to calculate x-ray absorption spectra from BSE, you can actually modify your broadening by tuning the corresponding parameter without repeating the whole calculation from scratch. You simply have to add the following lines inside the xs block.

      <plan>
         <doonly task="bsegenspec"/>
      </plan>

Make sure to be in the same folder where you ran the first BSE calculation. Only the files EPSILON_XXX.OUT and EPSILON_XXX.OUT.xml will be overwritten.

I hope this answers your question.

Best regards,
Caterina Cocchi
(exciting team)

Hello,

I have a question about 'Broad' attribute for XAS simulation. I have experimental data with 1 eV instrumental energy resolution and want to compare it with simulated XAS.

Do I need to set Broad=0.036 in the calculation or do I need to set smaller value something like Broad=0.007 and then apply instrumental broadening later using gaussian (or lorentzian) convolution?

Re: PDOS
hegdemanuhegdemanu 07 Feb 2018 00:09
in discussion Forum / Controversy » PDOS

Thank you!

Re: PDOS by hegdemanuhegdemanu, 07 Feb 2018 00:09

Sems like LDA+U does not work on exciting!

Hello,
I am new to excitng, what is the unit of U parameter in LDA+U?. I am familier with espresso but in exciting input reference unit of Uis not mentioned. Is t still in eV or Hartree?
Thanks
Manu

Unit if U parameter in LDA+U by hegdemanuhegdemanu, 03 Feb 2018 22:00

I was increase rgkmax until 11 and achieve threshold less 1 meV / atom. Thank you for antention!

Re: rgkmax convergence by emelin_d aemelin_d a, 29 Jan 2018 13:43
sgroup
hegdemanuhegdemanu 28 Jan 2018 20:31
in discussion Forum / Support Questions » sgroup

Hello,
I have successfully installed sgroup as suggested in tutorials. I just copied the example file spacegroup.xml in the tutorial and executed like "sgroup spacegroup.xml" i am getting this error "Segmentation fault (core dumped)". Not sure what is happening.
Thanks for your feedback
Manu
(SFU, Canada)

sgroup by hegdemanuhegdemanu, 28 Jan 2018 20:31

Hello!
I'am junior in exciting group. I try to understend rgkmax - convergence of ferromagnetic bcc Fe system. Difference between total energy with (rkmax = 8, ngridk = 12 12 12) and (rkmax = 9, ngridk = 12 12 12) is 0.08 eV/atom. What total energy threshold (eV/atom) of rgmax to use for bulk calculations?

<input>
<title>Paramagnetic Fe-bcc</title>
<structure speciespath="$EXCITINGROOT/species">
<crystal scale="5.20">
<basevect> 0.5 0.5 -0.5</basevect>
<basevect> 0.5 -0.5 0.5</basevect>
<basevect>-0.5 0.5 0.5</basevect>
</crystal>
<species speciesfile="Fe.xml" rmt="2.0" bfcmt="0.0 0.0 -2.0">
<atom coord="0.0 0.0 0.0"/>
</species>
</structure>
<groundstate
xctype="GGA_PBE"
rgkmax="8.0"
ngridk="12 12 12"
stype="Gaussian"
swidth="0.01"
nempty="10">
<spin>
</spin>
</groundstate>
</input>

Cheerio!

rgkmax convergence by emelin_d aemelin_d a, 27 Jan 2018 07:46

Dear all,
I have compiled exciting boron-10 in ubuntu 16.04 and a core i7 without any errors, and when performing calculations using multithread (excitingsmp), I've noted that just one core/thread are being used. In fact, excitingsmp is performing just like excitingser. I'm using intel mkl+ifort (as present in composer xe).

Am I missing any option? is there any way to recompile it to make exciting use all core/threads?

Thanks in advance

EDIT: I already found the missing option. Closed topic.

v sousa (guest) 23 Jan 2018 12:24
in discussion Forum / Support Questions » How to install on Mac Os X + intel?

Thanks!

I tried to compile in both Osx and Ubuntu. Your approach works for both with feel modifications.
I have IFORT + MKL library in both systems.
I edited the build/make.inc file almost as you did, but I added a few modifications, otherwise it show errors when compiling.

Compilation of Exciting Carbon with IFORT + MKL (No MPI option), for both linux (debian) and Osx.

Must substitute -openmp for -qopenmp in the newest compiler versions.

$ nano build/make.inc
F90=ifort
#note -fpp added in next line ;
F90_OPTS = -O3 -ip -unroll -scalar_rep -qopenmp -DUSEOMP -fpp
CPP_ON_OPT = -cpp -DXS -DISO -DLIBXC -DIFORT -DFFTW
F77=$(F90)
#note -fpp added in next line
F77_OPTS = -O3 -fpp
#NOTE THE NEXT LINE IS NEW
#get the path for fpp using: $ which fpp
FCCPP = /opt/intel/compilers_and_libraries_2018.0.128/linux/bin/intel64/fpp
LIB_ARP =libarpack.a
#export USE_SYS_LAPACK=true
#I have $MKLROOT path configured in ~/.bashrc, then just this works
LIB_LPK = -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -qopenmp -lpthread
LIB_FFT = fftlib.a
LIB_BZINT=libbzint.a

by v sousa (guest), 23 Jan 2018 12:24

I am compiling exciting carbon for Linux Debian 9.3 stretch with gfortran 6.3.0 and I get the following error:

gfortran -O3 -march=native -fopenmp -DUSEOMP -ffree-line-length-0 -cpp -DXS -DISO -DLIBXC -I./finclude  -c    ../../src/modspdb.f90
../../src/modspdb.f90:7:10:

       Use modspdb
          1
Fatal Error: Can't open module file ‘modspdb.mod’ for reading at (1): No such file or directory
compilation terminated.
Makefile.mkmf:1004: recipe for target 'modspdb.o' failed
make[3]: *** [modspdb.o] Error 1
make[3]: Leaving directory '/home/bene/home/tutorials/exciting/build/serial'
../Make.common:39: recipe for target 'bin' failed
make[2]: *** [bin] Error 2
make[2]: Leaving directory '/home/bene/home/tutorials/exciting/build/serial'
Makefile:3: recipe for target 'all' failed
make[1]: *** [all] Error 2
make[1]: Leaving directory '/home/bene/home/tutorials/exciting/build/serial'
Makefile:14: recipe for target 'serial' failed

Here is my /build/make.inc file:

F90 = gfortran
F77 = $(F90)
F90_OPTS = -O3 -march=native -fopenmp -DUSEOMP -ffree-line-length-0
F77_OPTS = $(F90_OPTS)
CPP_ON_OPT = -cpp -DXS -DISO -DLIBXC
LIB_ARP = libarpack.a
# uncomment this line in case you want to use external LAPACK/BLAS library
#export USE_SYS_LAPACK=true
LIB_LPK = -L./ -llapack -lblas
LIB_FFT = fftlib.a
LIB_BZINT = libbzint.a

LIBS = $(LIB_ARP) $(LIB_LPK) $(LIB_FFT) $(LIB_BZINT)

F90_DEBUGOPTS = -g -fbounds-check -fbacktrace -Wall -ffree-line-length-0
F77_DEBUGOPTS = $(F90_DEBUGOPTS)

#Ignore if you don't have MPI or smplibs

MPIF90 = mpif90
MPIF90_OPTS = $(F90_OPTS) $(CPP_ON_OPT) -DMPI -DMPIRHO -DMPISEC
F77MT = $(F77)
F90MT = $(F90)
SMP_LIBS = $(LIBS)
SMPF90_OPTS = -fopenmp $(F90_OPTS)
SMPF77_OPTS = $(SMPF90_OPTS)

Do you have any suggestions on how to fix this error?

Thanks,
Benedikt

Compilaton error: "Can't open module file ‘modspdb.mod" by Benedikt Maurer (guest), 14 Jan 2018 13:43
DFT-1/2 test warning
nuobode (guest) 11 Jan 2018 01:47
in discussion Forum / Support Questions » DFT-1/2 test warning

Dear exciting team,
After I managed a ZnGa2O4 convergence test with DFT-1/2 ,I found a WARNINGS.OUT file .
Here is the error:

Warning(findband):
No energy limits found for l= 1
E-bottom -1000.000000 E-top 0.2800000000
Warning(linengy):
Linearisation energy not found
for species 3 and atom 1
APW angular momentum 1
order 1
and s.c. loop 1
Warning(findband):
No energy limits found for l= 1
E-bottom -1000.000000 E-top 0.2800000000
Warning(linengy):
Linearisation energy not found
for species 3 and atom 2
APW angular momentum 1
order 1
and s.c. loop 1
……

Do you have any suggestions on how to fix this error?

DFT-1/2 test warning by nuobode (guest), 11 Jan 2018 01:47

Hi,

I managed the polynomial fit and with Murnaghan, Birch-Murnaghan and Vinet, but with Murnaghan I can not make a graph. Is it possible to do with exciting-code?

Dear Joseane Almeida,

in order to control the convergence threshold for the energy you need to specify the desired value using the attribute epsengy of the groundstate element. The default value is 10-6 Ha. This information can be found in the Input Reference.

I hope this answers your question.

Best regards,
Caterina Cocchi
(exciting team)

Convergence criteria for energy
Joseane Almeida (guest) 03 Jan 2018 16:25
in discussion Forum / Support Questions » Convergence criteria for energy

Hello,

I am begginner in exciting-code and I don't find the convergence criteria for energy in the site. Please, what's the criteria?

Convergence criteria for energy by Joseane Almeida (guest), 03 Jan 2018 16:25
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