Recent Forum Posts
 From categories: All categories Forum: Support Questions Forum: Controversy
page 1123...next »
19 Mar 2019 12:29
in discussion Forum / Controversy » how to find the optimum slab size?

interesting question

arash (guest) 16 Mar 2019 12:39
in discussion Forum / Support Questions » drude

hi
how calculation drud by cauclation MOKE?

<input>

<title>FM fcc Ni</title>

<structure speciespath="/home/arash/exciting/species">
<crystal scale="6.652">
<basevect> 0.5 0.5 0.0 </basevect>
<basevect> 0.5 0.0 0.5 </basevect>
<basevect> 0.0 0.5 0.5 </basevect>
</crystal>
<species speciesfile="Ni.xml" rmt="2.3">
<atom coord="0.0 0.0 0.0"/>
</species>
</structure>

<groundstate
do="fromscratch"
ngridk="4 4 4"
xctype="LDA_PW"
rgkmax="7.0"
epsengy="1.0d-4">

</groundstate>

<properties>
<dielmat
intraband="true"
swidth="0.01"
wmax="0.3"
wgrid="1000"
tevout="true"
>
</dielmat>
</properties>

</input>

drude by arash (guest), 16 Mar 2019 12:39
11 Mar 2019 21:37
in discussion Forum / Support Questions » MOKE

Hello Exciting team

I need to know about that which temperature is used in the exciting code for MOKE calculation. may i change temperature at the part of the code?

MOKE by , 11 Mar 2019 21:37
06 Mar 2019 10:06
in discussion Forum / Support Questions » optical properties for metals

Dear Exciting team
Is available using exciting code to calculate the optical properties for metal? If yes please can you mentioned any reference?
Can your code support a periodic structures ?
Mohamed

optical properties for metals by , 06 Mar 2019 10:06
Nelson David Rufus (guest) 06 Mar 2019 04:53
in discussion Forum / Support Questions » Parameters for convergence

Thank you for the suggestions. I will refer to the papers.

by Nelson David Rufus (guest), 06 Mar 2019 04:53
05 Mar 2019 13:31
in discussion Forum / Support Questions » Parameters for convergence

Thank you for asking these questions!

1. What is the best accuracy that can by achieved by the (L)APW+LO (Exciting) family of methods. In the above simulation, it seems to me that error is certainly less than 1mHa but beyond that, it is difficult to estimate.
We have found that we can reach 1 μHa in (L)APW+LO / exciting. Please, have a look at our recent paper.

2. Is it recommended to change the basis sets (lmax or nature of augmentation) to see if tighter errors can be reached?
3. What other parameters should I check against or should I stick to the parameters in species xml file?

Yes, you definitely have to make adjustments to the default settings, if you wish reach tighter errors. I always use lmax=12 and go beyond the standard set of local orbitals. You are welcome to explore our contribution to the reproducibility initiative in 2016. Inputs and outputs of our exciting calculations are openly accessible in the NOMAD repository. Be aware though that we have used exciting boron 9, and some features available there are not supported in the current release. Still, the inputs should give you a good overview of parameters and species.

Re: Parameters for convergence by , 05 Mar 2019 13:31
Nelson David Rufus (guest) 04 Mar 2019 18:58
in discussion Forum / Support Questions » Parameters for convergence

Hello,

I was running an 8-atom Si unit cell (with 1 kpt and GGA-PBE xc & Relativistic effects switched off). The basis set was the default for Si species [l=0,1: APW+lo & l=2,8: LAPW]

I checked convergence with respect to rgkmax and repeated the calculation for different Rmt's (presented below).

Rmt (au) Energy / atom (Ha)
1.2 -289.3423061
1.4 -289.353966
1.6 -289.3552286
1.8 -289.3555297
2 -289.3556963 # default Rmt for Si
2.2 -289.3557336
2.4 (not possible since muffin tins intersect)

1. What is the best accuracy that can by achieved by the (L)APW+LO (Exciting) family of methods. In the above simulation, it seems to me that error is certainly less than 1mHa but beyond that, it is difficult to estimate.
2. Is it recommended to change the basis sets (lmax or nature of augmentation) to see if tighter errors can be reached?
3. What other parameters should I check against or should I stick to the parameters in species xml file?

[Apologies if this is pointed in any other question/ document. Please point me to the source and I will look into it]

Thanks!

Parameters for convergence by Nelson David Rufus (guest), 04 Mar 2019 18:58

hello

I have problem in groundstate calculation for Fe2VAl thin film.

my input file is same as follow:

<input>
<title>Fe2VAl-Al-111</title>
<structure speciespath="$EXCITINGROOT/species/"> <crystal scale="7.63379424534"> <basevect> 1.0000000000 0.0000000000 0.0000000000</basevect> <basevect> 0.5000000000 0.8660254038 0.0000000000</basevect> <basevect> 0.0000000000 0.0000000000 7.0738062644</basevect> </crystal> <species speciesfile="Fe.xml" rmt="2.3"> <atom coord=" 0.000000000000000 0.000000000000000 0.087509000000000 "/> <atom coord=" 0.333333333333333 0.333333333333333 0.202648000000000 "/> <atom coord=" 0.666666666666667 0.666666666666667 0.316881000000000 "/> <atom coord=" 0.000000000000000 0.000000000000000 0.431861000000000 "/> <atom coord=" 0.333333333333333 0.333333333333333 0.032071000000000 "/> <atom coord=" 0.666666666666667 0.666666666666667 0.144128000000000 "/> <atom coord=" 0.000000000000000 0.000000000000000 0.260021000000000 "/> <atom coord=" 0.333333333333333 0.333333333333333 0.382258000000000 "/> </species> <species speciesfile="V.xml" rmt="1.70"> <atom coord=" 0.666666666666667 0.666666666666667 0.053747000000000 "/> <atom coord=" 0.000000000000000 0.000000000000000 0.172118000000000 "/> <atom coord=" 0.333333333333333 0.333333333333333 0.288129000000000 "/> <atom coord=" 0.666666666666667 0.666666666666667 0.400724000000000 "/> </species> <species speciesfile="Al.xml" rmt="1.70"> <atom coord=" 0.000000000000000 0.000000000000000 0.001335000000000 "/> <atom coord=" 0.333333333333333 0.333333333333333 0.116252000000000 "/> <atom coord=" 0.666666666666667 0.666666666666667 0.230063000000000 "/> <atom coord=" 0.000000000000000 0.000000000000000 0.345185000000000 "/> </species> </structure> <groundstate do="fromscratch" ngridk="10 10 1" rgkmax="8.0" xctype="GGA_PBE_SOL" gmaxvr="14.0"/> </input> but after 2 SCF calculation, i get following error: ERROR(genlofr): degenerate local-orbitalradial functions for species 1 atom 5 and local-orbital 5 ZGESV returned INFO = 3 thanks. arash (guest) 16 Feb 2019 19:52 in discussion Forum / Support Questions » how Calculations Band structure hi how calculations Band structure spin up & spin down thank for you how Calculations Band structure by arash (guest), 16 Feb 2019 19:52 Dear Dianwei Hou, I'm sorry for the late reply. I think the way you had used is not different from mine. #### source /path_of_your_Intel/bin/compilervars.sh intel64 source /path_of_your_Intel/mpivars.sh perl ./setup.pl choose 9. ifort choose yes for include k-point parallelization ….. make all #### If you are using High Performance Computing Cluster, you need some more settings. Could you post the library missing errors here? Hope you resolved it. Regards, Tuyn Phan by Tuyn Phan (guest), 04 Feb 2019 20:04 03 Feb 2019 18:52 in discussion Forum / Support Questions » 404 Not Found hello everyone i have a problem with the download link of ATAT@exciting package. i click on download link but it return 404 NOT Found. how can i download this package? thanks. 404 Not Found by , 03 Feb 2019 18:52 30 Jan 2019 05:34 in discussion Forum / Support Questions » error in super cell of graphene Dear all After increase the value of the parameter maxsymcrys to 864 and trying many times using the following input file, I faced another error appears with every run after 30 mints. I increased # of cores several times and it didn't help. Segmentation fault message still appears in slurm output file . I want you also know, I am a Ph.D. student and I dont have many allowed time for using HPC. So Please try to help me for solving my issue in nearest time. I am looking forward to listen from you as soon as possible. <input> <title>Graphene</title> <structure speciespath="/home/cairo015u1/data/tutorials/exciting/species"> <crystal scale="4.65"> <basevect> 3.0 5.196152424 0.0 </basevect> <basevect> -3.0 5.196152424 0.0 </basevect> <basevect> 0.0 0.0000000000 6.0 </basevect> </crystal> <species speciesfile="C.xml" rmt="1.3"> <atom coord="0.000000000 0.833333335 0.000000000"/> <atom coord="0.055555500 0.888888835 0.000000000"/> <atom coord="0.000000000 0.666666668 0.000000000"/> <atom coord="0.055555500 0.722222168 0.000000000"/> <atom coord="0.166666667 0.833333335 0.000000000"/> <atom coord="0.222222167 0.888888835 0.000000000"/> <atom coord="0.000000000 0.500000001 0.000000000"/> <atom coord="0.055555500 0.555555501 0.000000000"/> <atom coord="0.166666667 0.666666668 0.000000000"/> <atom coord="0.222222167 0.722222168 0.000000000"/> <atom coord="0.333333334 0.833333335 0.000000000"/> <atom coord="0.388888834 0.888888835 0.000000000"/> <atom coord="0.000000000 0.333333334 0.000000000"/> <atom coord="0.055555500 0.388888834 0.000000000"/> <atom coord="0.166666667 0.500000001 0.000000000"/> <atom coord="0.222222167 0.555555501 0.000000000"/> <atom coord="0.333333334 0.666666668 0.000000000"/> <atom coord="0.388888834 0.722222168 0.000000000"/> <atom coord="0.500000001 0.833333335 0.000000000"/> <atom coord="0.555555501 0.888888835 0.000000000"/> <atom coord="0.000000000 0.166666667 0.000000000"/> <atom coord="0.055555500 0.222222167 0.000000000"/> <atom coord="0.166666667 0.333333334 0.000000000"/> <atom coord="0.222222167 0.388888834 0.000000000"/> <atom coord="0.333333334 0.500000001 0.000000000"/> <atom coord="0.388888834 0.555555501 0.000000000"/> <atom coord="0.500000001 0.666666668 0.000000000"/> <atom coord="0.555555501 0.722222168 0.000000000"/> <atom coord="0.666666668 0.833333335 0.000000000"/> <atom coord="0.722222168 0.888888835 0.000000000"/> <atom coord="0.000000000 0.000000000 0.000000000"/> <atom coord="0.055555500 0.055555500 0.000000000"/> <atom coord="0.166666667 0.166666667 0.000000000"/> <atom coord="0.222222167 0.222222167 0.000000000"/> <atom coord="0.333333334 0.333333334 0.000000000"/> <atom coord="0.388888834 0.388888834 0.000000000"/> <atom coord="0.500000001 0.500000001 0.000000000"/> <atom coord="0.555555501 0.555555501 0.000000000"/> <atom coord="0.666666668 0.666666668 0.000000000"/> <atom coord="0.722222168 0.722222168 0.000000000"/> <atom coord="0.833333335 0.833333335 0.000000000"/> <atom coord="0.888888835 0.888888835 0.000000000"/> <atom coord="0.888888835 0.722222168 0.000000000"/> <atom coord="0.833333335 0.666666668 0.000000000"/> <atom coord="0.722222168 0.555555501 0.000000000"/> <atom coord="0.666666668 0.500000001 0.000000000"/> <atom coord="0.555555501 0.388888834 0.000000000"/> <atom coord="0.500000001 0.333333334 0.000000000"/> <atom coord="0.388888834 0.222222167 0.000000000"/> <atom coord="0.333333334 0.166666667 0.000000000"/> <atom coord="0.222222167 0.055555500 0.000000000"/> <atom coord="0.166666667 0.000000000 0.000000000"/> <atom coord="0.333333334 0.000000000 0.000000000"/> <atom coord="0.388888834 0.055555500 0.000000000"/> <atom coord="0.500000001 0.166666667 0.000000000"/> <atom coord="0.555555501 0.222222167 0.000000000"/> <atom coord="0.666666668 0.333333334 0.000000000"/> <atom coord="0.722222168 0.388888834 0.000000000"/> <atom coord="0.833333335 0.500000001 0.000000000"/> <atom coord="0.888888835 0.555555501 0.000000000"/> <atom coord="0.888888835 0.388888834 0.000000000"/> <atom coord="0.833333335 0.333333334 0.000000000"/> <atom coord="0.722222168 0.222222167 0.000000000"/> <atom coord="0.666666668 0.166666667 0.000000000"/> <atom coord="0.555555501 0.055555500 0.000000000"/> <atom coord="0.500000001 0.000000000 0.000000000"/> <atom coord="0.666666668 0.000000000 0.000000000"/> <atom coord="0.722222168 0.055555500 0.000000000"/> <atom coord="0.833333335 0.166666667 0.000000000"/> <atom coord="0.888888835 0.222222167 0.000000000"/> <atom coord="0.888888835 0.055555500 0.000000000"/> <atom coord="0.833333335 0.000000000 0.000000000"/> </species> </structure> <groundstate do="fromscratch" xctype="GGA_PBE" ngridk="4 4 1" rgkmax="4" swidth="0.01"> </groundstate> </input> The job 221820 is running on comp[074-075,078-079,082-083] [72] DAPL startup: RLIMIT_MEMLOCK too small [73] DAPL startup: RLIMIT_MEMLOCK too small [74] DAPL startup: RLIMIT_MEMLOCK too small [75] DAPL startup: RLIMIT_MEMLOCK too small [76] DAPL startup: RLIMIT_MEMLOCK too small [77] DAPL startup: RLIMIT_MEMLOCK too small [78] DAPL startup: RLIMIT_MEMLOCK too small [79] DAPL startup: RLIMIT_MEMLOCK too small [80] DAPL startup: RLIMIT_MEMLOCK too small [81] DAPL startup: RLIMIT_MEMLOCK too small [82] DAPL startup: RLIMIT_MEMLOCK too small [83] DAPL startup: RLIMIT_MEMLOCK too small [84] DAPL startup: RLIMIT_MEMLOCK too small [86] DAPL startup: RLIMIT_MEMLOCK too small [87] DAPL startup: RLIMIT_MEMLOCK too small [88] DAPL startup: RLIMIT_MEMLOCK too small [89] DAPL startup: RLIMIT_MEMLOCK too small [90] DAPL startup: RLIMIT_MEMLOCK too small [91] DAPL startup: RLIMIT_MEMLOCK too small [92] DAPL startup: RLIMIT_MEMLOCK too small [94] DAPL startup: RLIMIT_MEMLOCK too small [95] DAPL startup: RLIMIT_MEMLOCK too small [85] DAPL startup: RLIMIT_MEMLOCK too small [93] DAPL startup: RLIMIT_MEMLOCK too small forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source excitingmpi 0000000000EDE441 Unknown Unknown Unknown excitingmpi 0000000000EDC57B Unknown Unknown Unknown excitingmpi 0000000000E685F4 Unknown Unknown Unknown excitingmpi 0000000000E68406 Unknown Unknown Unknown excitingmpi 0000000000DE9AB9 Unknown Unknown Unknown excitingmpi 0000000000DF2376 Unknown Unknown Unknown libpthread-2.12.s 000000306B80F7E0 Unknown Unknown Unknown excitingmpi 00000000004AEF39 Unknown Unknown Unknown excitingmpi 0000000000425F86 Unknown Unknown Unknown excitingmpi 000000000072DC81 Unknown Unknown Unknown excitingmpi 0000000000B969B0 Unknown Unknown Unknown excitingmpi 00000000008D1EF2 Unknown Unknown Unknown excitingmpi 0000000000B4026C Unknown Unknown Unknown Thanks with respect for all Mohamed Segmentation fault by , 30 Jan 2019 05:34 29 Jan 2019 07:58 in discussion Forum / Support Questions » Install exciting Dear Hamza you can enter the number of the platform that suites your system best. For example you can enter 7 for gfortran if you dont have a licence for ifort compiler you can visit exciting home page - Documentation - tutorials - How to start an exciting calculation. best regards Re: Install exciting by , 29 Jan 2019 07:58 28 Jan 2019 12:15 in discussion Forum / Support Questions » Install exciting dear users I want to install exciting but i dont have a licence of ifort compiler Can do it with another compiler ? Thanks in advance Install exciting by , 28 Jan 2019 12:15 Roberto Veiga (guest) 24 Jan 2019 22:39 in discussion Forum / Support Questions » Elastic constants using ElaStic Hello all, I am trying to calculate the elastic constants of cementite (Fe3C) with Quantum Espresso using inputs generated by ElaStic. However, when I call ElaStic, I have as output: Number and name of space group: 2 (P -1) Triclinic structure in the Laue classification. This structure has 21 independent second-order elastic constants. But cementite is orthorhombic with 9 independent elastic constants. sgroup is not able to classifiy it correctly because I entered the conventional unit cell (below)? Thanks in advance. ATOMIC_POSITIONS crystal C -0.119491674 0.249982623 0.441808604 C 0.119491674 -0.249982623 -0.441808604 C -0.380404252 -0.249973646 -0.057798324 C 0.380404252 0.249973646 0.057798324 Fe 0.041910120 0.250056375 -0.159219104 Fe -0.041910120 -0.250056375 0.159219104 Fe 0.457866115 -0.250061254 0.340943503 Fe -0.457866115 0.250061254 -0.340943503 Fe 0.183569742 0.068664582 0.331995453 Fe -0.183569742 -0.068664582 -0.331995453 Fe -0.316534124 0.431316546 0.168056629 Fe 0.316534124 0.568682454 -0.168056629 Fe -0.183592774 0.568754219 -0.332024228 Fe 0.183592774 0.431244781 0.332024228 Fe 0.316559314 -0.068592706 -0.168095176 Fe -0.316559314 0.068592706 0.168095176 Best regards, Roberto Elastic constants using ElaStic by Roberto Veiga (guest), 24 Jan 2019 22:39 up! Dear Hamza Elkotfi, currently LayerOptics is interfaced only to the output of exciting. However, the package is open source and ready to process outputs from other codes with moderate programming effort. If you plan to interface LayerOptics to QuantumEspresso, please let us know. Best regards, Caterina Cocchi (exciting team) Dear user I want to calculate the optical coefficients for my layered material using layerOptics but in first I want to take the dielectric tensors from quantum possible I would be very grateful if you can help me by answering if I can release it .. and How to do it Thanks layersOptics and quantum esspresso by , 21 Jan 2019 12:16 14 Jan 2019 18:36 in discussion Forum / Support Questions » error in super cell of graphene Dear Mohamed, you should count 24 symmetry operations per cell and multiply this number by the number of unit-cells in your supercell, e.g., for a 6$\times$6 supercell the maximum number of symmetry operations should be larger than 24$\times$6$\times\$6 = 864. After setting maxsymcrys inside the file exciting/src/mod_symmetry.F90, you should recompile the code.

Best,

Pasquale Pavone (exciting team)

by , 14 Jan 2019 18:36
Mohamed (guest) 14 Jan 2019 16:42
in discussion Forum / Support Questions » error in super cell of graphene

Dear Pasquala
Please there are any reference to setting this parameter value ? or what is the suitable value?
After change the parameter value i will recompile the code or no?