Hello eceryone,
i have an error during electronic band calculation during quantum espresso as a following
task # 0
from read_input : error # 2
opening input file
i cannot find the error
Best,
Dear Merve Özcan ,
Please provide input file, (alter it if required), so that we can help you out.
Please let me know, if you are using Quantum ESPRESSO on HPC cluster.
--
Best Wishes
Vipul
Dear Merve Özcan,
As Vipul Kumar Ambasta suggested, you should also provide the line with which you call the code for running.
Regards,
Roberto
dear Roberto D'Agosta and Vipul Kumar Ambasta thanks firsly,
we added code which was used for creating electronic band structure. So, always failured .
&bands
outdir = "./outdir/"
prefix = "RbSnBr3_scf_calc"
fillband = "bands.dat"
/.
Did you run a band calculation with PW.x, and to which program do you input your file?
Bands.in is the file you posted? If that is the case, you are wrong. The step for a bands calculation with QE are
SCF (pw.x)
NSCF (mode bands) with a given path (pw.x)
Bands (bands.x)
regards,
roberto
Dear Merve Özcan
I guess input file provided by you is for post processing the bands calculation.
Please find the following helpful youtube tutorial for bands calculation:
https://youtu.be/OWjSAMA0RYg
Please let me know, if further help is required.
--
Best wishes
Vipul
Vipul Kumar Ambasta yes, this run for creating bands structure. İ did run band calculation using pw.exe and band. in file. But after then i didn't creating band structure using this code which was send above
Best
But the file you have sent does not calculate the band structure. Indeed it is the input for bands.x that extracts the relevant data from the output of PW.
Therefore, I repeat my question. To which code do you input the file you have shown us?
The structure of the file points to bands.x (or bands.exe).
I hope this helps,
Roberto
Please let us know the code used by you to run the input file in quantum Espresso.
This is band input file
CONTROL
calculation = "bands"
restart_mode = "from_scratch"
pseudo_dir = "C:/Users/LENOVO/Desktop/QE/deneme/RbSnBr3"
prefix ="RbSnBr3_scf_cal"
/
&SYSTEM
ibrav = 1
celldm(1) = 5.166
nat = 5
ntyp = 3
ecutwfc = 40.0
ecutrho = 400.0
nbnd = 74
/
&ELECTRONS
conv_thr = 1.00000e-08
/
ATOMIC_SPECIES
Rb 85.4678 Rb.pbe-spn-kjpaw_psl.1.0.0.UPF
Sn 118.71 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF
Br 79.904 Br.pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {alat}
Rb 0.0000 0.0000 0.0000
Sn 0.5000 0.5000 0.5000
Br 0.0000 0.5000 0.5000
Br 0.5000 0.0000 0.5000
Br 0.5000 0.5000 0.0000
K_POINTS {crystal_b}
8
0.0000 0.0000 0.0000 20 !Gamma
0.0000 0.5000 0.0000 20 !X
0.5000 0.5000 0.0000 20 !M
0.0000 0.0000 0.0000 20 !Gamma
0.5000 0.5000 0.5000 0 !R
0.5000 0.0000 0.0000 20 !X
0.5000 0.5000 0.5000 20 !R
0.5000 0.5000 0.0000 0 !M
OK.
looking at your input file for bands.x, two things come to mind:
1) the line fillband is wrong, as the correct variable is filband—- file for the bands
2) somehow the name of the input file is not well detected — I remember Windows to be case sensitive but in a weird way.
I hope this helps,
roberto
Roberto D'Agosta many thanks for your effort. code is running. i added filband instead of fillband. Many thanks again
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