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Dear Exciting team,
I compiled successfully nitrogen version with Intel compiler. It runs well when i try with 2, 4, 6, 8, 10, 12, 28, 30, 32, 34, 36, 38 cores but failed with 14, 16 18, 20, 22, 24, 26 cores. I use one machine with CentOS 6.9.
Please give me advice.
Thanks and regards,
Tuyn Phan

enthalpy
Hala (guest) 15 Nov 2018 17:02
in discussion Forum / Support Questions » enthalpy

I would like to calculate enthalpy for a polymer, how to do ?
Thanks

enthalpy by Hala (guest), 15 Nov 2018 17:02

Dear all exciting team

I want to calculate electronic properties of Sc2CO2. But the calculation does not work and gives the following error

error(genlofr): degenerate local-orbital functions
for species 1
atom 1
and local-orbital 4
ZGESV returned INFO= 3

I set input.xml, as:

<input>
<title>Sc2co2-scf</title>
<structure speciespath="/opt/exciting/carbon/species">
<crystal scale="5.60174676032">
<basevect> 1.0000000000 -0.5773502700 0.0000000000</basevect>
<basevect> 0.0000000000 1.1547005400 0.0000000000</basevect>
<basevect> 0.0000000000 0.0000000000 13.4938392000</basevect>
</crystal>
<species speciesfile="Sc.xml">
<atom coord=" 0.33333330 0.66666660 0.50382300"/>
<atom coord=" 0.66666660 0.33333330 0.00382300"/>
</species>
<species speciesfile="Sc.xml">
<atom coord=" 0.66666660 0.33333330 0.44149440"/>
<atom coord=" 0.33333330 0.66666660 0.94149440"/>
</species>
<species speciesfile="C.xml">
<atom coord=" 0.00000000 0.00000000 0.46453750"/>
<atom coord=" 0.00000000 0.00000000 0.96453750"/>
</species>
<species speciesfile="O.xml">
<atom coord=" 0.33333330 0.66666660 0.02080500"/>
<atom coord=" 0.66666660 0.33333330 0.52080500"/>
</species>
<species speciesfile="O.xml">
<atom coord=" 0.00000000 0.00000000 0.42367940"/>
<atom coord=" 0.00000000 0.00000000 0.92367940"/>
</species>
</structure>
<groundstate ngridk="12 12 1" rgkmax="8.0" xctype="GGA_PBE_SOL"/>
</input>

Please guide me for this problem.
Thank you so much.

Razieh

electronic properties of Sc2CO2 by razieh (guest), 12 Nov 2018 15:54
wz-ZnO G0W0
Tong Shen (guest) 05 Nov 2018 13:23
in discussion Forum / Support Questions » wz-ZnO G0W0

Dear all,
I would like to calculate G0W0 by appreciated new version of exciting (nitrogen), but it seems that my results didn't agree with your results in PRB 94,035118(2016).
The DFT result is ok, but the G0W0 results are always smaller than yours. I tried my best to figure it out, but i failed…
My input.xml bellow, do I still need to increase some parameters to get better QP energies or where can the problem be? Any ideas?

Best regargs.

<input>

   <title>w-ZnO</title>

   <structure speciespath="/gpfs/share/home/1601110162/software/exciting/species">
      <crystal scale="6.141609">
         <basevect> 1.000000 0.000000 0.000000</basevect>
         <basevect>-0.500000 0.866025 0.000000</basevect>
         <basevect> 0.000000 0.000000 1.602153</basevect>
      </crystal>
      <species speciesfile="Zn.xml" rmt="1.6">
         <atom coord="0.666667 0.333333 0.500000"></atom>
         <atom coord="0.333333 0.666667 0.000000"></atom>
      </species>
      <species speciesfile="O.xml" rmt="1.6">
         <atom coord="0.666667 0.333333 0.879000"></atom>
         <atom coord="0.333333 0.666667 0.379000"></atom>
      </species>
   </structure>

   <groundstate
      do="skip"
      rgkmax="8.0"
      ngridk="8 8 8"
      xctype="LDA_PW"
      >
   </groundstate>
   <gw
      taskname="g0w0"
      ngridq="2 2 2"
      nempty="500"
      ibgw="1" 
      nbgw="28"
      >
      <mixbasis
        lmaxmb="3"
        epsmb="1.d-4"
        gmb="1.0"
      ></mixbasis>
      <freqgrid
        nomeg="32"
      ></freqgrid>
   </gw>

</input>
wz-ZnO G0W0 by Tong Shen (guest), 05 Nov 2018 13:23
Caterina CocchiCaterina Cocchi 05 Nov 2018 09:09
in discussion Forum / Support Questions » graphene unit cell

Dear Mohamed,

visualizing a supercell works exactly the same way as visualizing a unit cell. To build a supercell you just need to expand your lattice vectors to include the number of replicas you want to describe and position the corresponding atoms in the respective sites.

exciting works only with atomic units. You can input lattice parameters and atomic positions in Angstrom only upon including the correct conversion factor.

Best regards,
Caterina Cocchi
(exciting team)

by Caterina CocchiCaterina Cocchi, 05 Nov 2018 09:09
Mohamed (guest) 03 Nov 2018 19:28
in discussion Forum / Support Questions » graphene unit cell

Dear Caterina
Thanks a lot for your reply
i am already calculated Dos, Band structure and Loss function for graphene unit cell ( 2 atoms only) using exciting code, but i need to modify this unit cell to be more than two atoms.
The main problem faced me in visualizing of the structure although applying all instructions on exciting wiki.
how can i do this step (increase atoms in input file)
it is possible to insert lattice vectors and atoms coordinates in angstrom not bohr unit ?
best regards

<input>

<title>Graphene</title>

<structure speciespath="/home/tutorials/exciting/species">

<crystal scale="4.65">
<basevect> 0.5 0.8660254040 0.0 </basevect>
<basevect> -0.5 0.8660254040 0.0 </basevect>
<basevect> 0.0 0.0000000000 6.0 </basevect>
</crystal>
<species speciesfile="C.xml" rmt="1.20">
<atom coord="0.00000000 0.00000000 0.0"/>
<atom coord="0.33333333 0.33333333 0.0"/>
</species>

</structure>

<groundstate
do="skip"
xctype="GGA_PBE"
ngridk="24 24 1"
rgkmax="4"
swidth="0.01">
</groundstate>

<properties>
<dos nsmdos="3"/>
</properties>

</input>

by Mohamed (guest), 03 Nov 2018 19:28

Dear Mohamed,

first of all, I recommend you to use always the most up-to-date version of the exciting code.

Second, in order to help you with your issue, I need to know whether the problem concerns the exciting input file or with the visualization of the structure with XCrysDen. In the former case, please paste your input file here along with any related error message stemming from running the code.

Best regards,
Caterina Cocchi
(exciting team)

Re: graphene unit cell by Caterina CocchiCaterina Cocchi, 01 Nov 2018 07:54
graphene unit cell
Mohamed (guest) 31 Oct 2018 12:14
in discussion Forum / Support Questions » graphene unit cell

Dear Caterina,
If i want to creat a input in excinting code with a large supercel of graphene how to do this ? although i have problem to make xcrysden plot inp.xml file after doing your instructions on exciting website.
Best regards

graphene unit cell by Mohamed (guest), 31 Oct 2018 12:14
Pacome (guest) 23 Oct 2018 07:19
in discussion Forum / Support Questions » Input file not working - error message unhelpful

Hi Chmberg!
I have been experiencing the same problem but with Quantum Espresso. Exactly the same error is generated when I am running the "non-self concistent" calculation (nscf) and "bands" calculation. I do not know how to solve this. Can you help me, please?

Thanks

by Pacome (guest), 23 Oct 2018 07:19
shiferaw (guest) 08 Oct 2018 18:47
in discussion Forum / Support Questions » Elastic with quantum espresso

i am using quantum espresso for my study but i need to now how to install elastic constant package elastic 1.1 .tar.gz

by shiferaw (guest), 08 Oct 2018 18:47

"degenerate local-orbital radial functions" error for rgkmax=12. Calculations work well up to rgkmax=11. However deltaE between rgkmax=10 & 11 is ~0.8 mHartree. Is there a workaround to this error?

Input file:


<input>

<title>Serium-fcc</title>

<structure speciespath="/home/nelrufus/exciting-carbon/exciting/species">

<crystal scale="9.05">
<basevect>0.5 0.5 0.0</basevect>
<basevect>0.0 0.5 0.5</basevect>
<basevect>0.5 0.0 0.5</basevect>
</crystal>

<species speciesfile="Ce.xml" >
<atom coord="0.00 0.00 0.00"/>
</species>

</structure>

<groundstate
CoreRelativity="none"
ValenceRelativity="none"
ngridk="1 1 1"
outputlevel="normal"
rgkmax="5.0"
nempty="15"
xctype="LDA_PZ">
</groundstate>

</input>

I would like to create the FreeBSD port for exciting. We have the libxc package to link with, but the package is for version 4.2.3 which is the latest version.

Yi Yao (guest) 21 Sep 2018 00:31
in discussion Forum / Support Questions » exciting carbon hanging after G_0W_0

Hi, did you fix this problem.
I got the same problem, but it seems to have a number of mpi dependence.

I use openmpi3.00 with intel 17 compiler. And I use the gw input in the tutorial.

The node I use has 44 cpus. if I use mpirun -n 40 it terminates correctly. If I do mpirun -n 44 it doesn't terminate.

Yi

by Yi Yao (guest), 21 Sep 2018 00:31

hello,

when I did moke calculation. I using the input file

<properties>
<moke
intraband="true"
swidth="0.01"
wmax="0.3"
wgrid="400"
tevout="true"
>
</moke>
</properties>

After a good self-consistency, the program reported a mistake and couldn't output the kerr results.
only the self-consistency result.
why????????
thanks

MOKE using nitrogen and carbon by ke yangke yang, 05 Sep 2018 11:28

Caterina,

Thank you for the comment! I'm sorry for the too late reply (I didn't know that you answered my question and just saw your comment here.)
The problem was in the supercomputer system that I am currently using. I had to use a PBS file to simulate a job with a heavy computational time.

I really appreciate your kind comment though, and have a great day :)

Best,
Hwanhui Yun

Hello,

I've performed groundstate and electronic structure calculations using EXCITING_carbon.
The material that I'm currently studying is perovskite BaSnO3 (BSO) (cubic structure).

However, I've found that there are several problems in results of density of state (DOS) calculation.

First, I performed a groundstate calculation for BSO 1 u.c., and also BSO 2 u.c. (I need to calculate a structure with a bigger (5x4x1) supercell, so I wanted to check whether the bigger supercells (BSO 2 u.c.) generates the same result with that of BSO 1 u.c.).
Then, I calculated total DOS of them. Here, the calculated total DOS of BSO 1 u.c. and BSO 2 u.c. were slightly different…

Is there any parameters in an input file that I should modify when the supercell size increase??

Second, I checked the partial DOS of BSO 1 u.c.
In BaSnO3, three oxygen atoms are symmetrically equivalent.
But, their partial DOSs look very different, which is not correct.

Could I get any advise or suggestion, please?

Thanks a lot.
Hwanhui Yun

Oh, I found the option 'lmirep'!

Dear,

I'd like to ask a short question.
I'm trying to calculate partial density of states (DOS) from my crystal structure.
I'm currently using exciting carbon, which generates only total DOS, not partial DOS.

It seems like the previous versions (Lithium) calculates both total and partial DOS, but the current version seems not.
Is there any way to calculate partial DOS using the Exciting carbon?

Thank you very much for the help!

-Hwanhui

Dear all Exciting@Elastic users,

For 2D-systems, elastic constants C11, C12 and C44 are related as C44=(C11-C12)/2. For the calculation of C11, I have applied strain along lattice vector a and found correct value. However, I am facing problem in understanding the direction for applying strain to determine C12 or C44. Should I apply biaxial strain along lattice vectors a and lattice vector b together (If it is so how should the 2nd order derivative is related to C12 or C44)?. If not then please tell me steps to determine these elastic constants.
Any help will be highly appreciated.

Sincerely Your,
Daminingang

Dear Exciting developers team,

I am trying to run hybrid-calculation for diamond given in exciting tutorial 2018, for some reason (that I can not understand) calculation crash without writing anything in errfile and HYBRIDS.OUT file contain following message

Mixed basis parameters:
- Interstitial:
— maximum |G| of IPW in gmaxvr units (gmb): 1.00000000000000
- MT-Spheres:
— l_max (lmaxmb): 3
— linear dependence tolerance (epsmb): 1.000000000000000E-004

Bare Coulomb parameters:
Maximum |G| in gmaxvr*gmb units: 2.00000000000000
Error tolerance for struct. const.: 1.000000000000000E-015
Tolerance to choose basis functions from bare Coulomb matrix eigenvectors:
0.100000000000000

same input file worked during hands-on tutorial, so is there something wrong with my own complied executable?

Help in this regard will be highly appreciated.
sufyan

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