ABINIT Discussion Forums

Dear All I try to plot gw band structure by using script file as ab_extended_scissors_guess.py. The error see below Traceback (most recent call last): File "ab_extended_scissors_guess.py", line 1581, in <module> ec_dft = EigenvalueContainer(directory='.',filename=eig_file) File "ab_ex...

Hi Mohamed and Vladimir For a newbies, how can I fix it ? I ran abinitbandstructuremaker.py and got the error see below ========================================= AbinitBandStructureMaker.py version 1.3 ========================================= 2 dataset(s) detected Which dataset(s) do you want to us...

Dear All

For new LIBXC-4.0.0 has been a new functional LDA.

How can I compile new libxc with abinit ?

Mutta

Best

Dera Sir I have also with previous post. "Abinit crashes when performing self-consistent GW calculations within PAW formalism. If gwcalctyp > 10 it fails if <10 goes clear. With NCPP all goes fine". My input file: TiO2_rutile_band_g0w0_lda_paw.in And the crashes shown also : --- !WARNING m...

Dear All, I'm using abinit-6.12 and performing some tests on BSE in CuAlO2. If I set bs_calctype=2 to use the _GW file and rename __in.gw__ from G0W0 calculation as the Input and set soenergy=0 eV, the output spectrum has a same shift compared with the case using bs_calctype=1 and also BSE spectrum ...

Dear David

Now, I got full gw band structure and you are right for *DS2_EIG.nc and *_GW should be from dataset 2 as GW run
and then used *EIG.nc coming from LDA.

Thank you for your help
Mutta

Dear David

Yes, I used the second dataset.

I sent you again for output file coming from LDA with second dataset and G0W0


Thank you
Mutta

Dear David

I sent you my input file for LDA, band_LDA.in and for GW, cubo2_G0W0.in
and also output file *.nc and *_GW

For *.nc and *_GW, I tried to attach two files but the extension is not allowed
Can you tell me how can I do it


Mutta

Dear David After as you suggest, I got ERROR see below ERROR: the number of spins/kpoints is not the same in the GW and DFT files used to make the interpolation ... exiting now For DFT band I used kpoints 4 4 4 and shifted 0 0 0 For GW file I also used kpoints 4 4 4 and shifted 0 0 0 but the error i...

Dear all I used script to plot full GW band structure by python. In this script needed *_EIG.nc + *_GW file after that I used command by type # python abinit_eignc_to_bandstructure.py cubo2_EIG.nc + cubo2_GW I got error like this usage: abinit_eignc_to_bandstructure.py [-h] files abinit_eignc_to_ban...

Dear All Refer to Agnzy, when I used kpoints in BSE consist with GW, I got the energies using bs_calctype=2 with _GW file from one-shot shifted down than bs_calctype=1 with soenergy. I don't know how to do it. I test with CuBO_2. Could any one help me ? Abdulmutta Thatribud Department of Physics, Pr...

Dear Payum
Yes, start with optcell 2 , ionmov 2 and then
for examples
Pb 0.0 0.0 0.0
Ti 0.5 0.5 0.51
O 0.5 0.5 0.0
O 0.5 0.0 0.5
O 0.0 0.5 0.5

Hope this help !
Mutta
Department of Physics, Faculty of Science
Prince of Songkla Universuty, Thailand

Dear Payam
I have an idea for solve as your problem by displacement only Ti atom about 0.01 as z direction, this could be solve.
And another thinks you could used EXP. data for lattice parameters and fraction coordinates.

Please let me know if it work
Abdulmutta

Dear All
Abinit does not support metals, which my system is CuBO_2 (copper boron dioxides).
How can I solve this broblem

Thanks
Abdulmutta

Dear all
How to find the zero-frequency limit of this expression yields the direct current (DC) conductivity σ_DC
σdc = lim σ1 (ω) , when ω go to zero
We have two columns data of ω vs σ1(ohm.cm)-1, and we want to calculated the σ_DC
I am so sorry because I really don't know it.


Thank you
Abdulmutta

Dear all I used pp files of Perdew-Wang 92 functional and in input files we added ixc=-208012 that is XC_MGGA_X_TB09 (Tran-blaha - correction to Becke & Johnson correction to Becke-Roussel 89) the code shown see below pspatm: WARNING - Pseudopotential file pspxc= 7, not equal to input ixc= -2080...

Dear all I used ATOMPAW to generated mGGA with TB09+PW92 and the code does not supported, and then How can we generated mGGA such as XC_MGGA_X_TB09 ! Tran-blaha - correction to Becke & Johnson correction to Becke-Roussel 89 [F Tran and P Blaha, Phys. Rev. Lett. 102, 226401 (2009) ] WARNING : thi...

Dear sir After I generated with atompaw which construct PAW datasets for using B86 or B88 exchange and LYP correlation but abinit not support and Can I used ixc=18 for internally for GGA BLYP pseudopotentials from M. Krack, see Theor. Chem. Acc. 114, 145 (2005), available from the CP2K repository - ...

Thank you sir
For PBE0, I must be used PBE pp files right
and then set Exact Exchange as an input like
useexexch 1
lexexch 2 -1
exchmix 0.25

Best.
Abdulmutta

Dear sir I use atompaw generated B88 exchange and LYP correlation everything was fine, after that I use BLYP in abinit to run acell we found that and I got warning see below mkdenpos : WARNING - Density went < 0 at 60441 points and was set to 1.00E-14. Lowest was -0.10E+01. Likely due to too low box...

Dear all
How can I set hybrid function on abinit as input file or tutorials file ?
Can I used hybrid function plus with the virtual crystal approximation (VCA) ?

Thank you
Abdulmutta

Dear Simon Thank you for you reply, I used abinit 6.4 and I got my log files see below ABINIT Give name for formatted input file: ../cu.in Give name for formatted output file: cu.out Give root name for generic input files: cu-i Give root name for generic output files: cu-o Give root name for generic...

dear all
I used abinit to compute DFT+U, in the tutorial such as V5, t38, t39, t40
it does not compute, and i got error, for tutorial determine U I cannot got it
please tell me, what path may I get it


Best.
Abdulmutta

Dear sir After your introduced, I found that it is shown the same rprim see below rprim 2.6834111087E+00 1.5492681260E+00 1.0406091905E+01 -2.6834111087E+00 1.5492681260E+00 1.0406091905E+01 0.0000000000E+00 -3.0985362519E+00 1.0406091905E+01 This is my input files ##Definition of the unit cell acel...

Dear sir After that rprim as input files was rprim 0.86602540378 0.5 0.0 -0.86602540378 0.5 0.0 0.0 0.0 1.0 when I computes in abinit as output files generated rprim was rprim 2.6834111087E+00 1.5492681260E+00 1.0406091905E+01 -2.6834111087E+00 1.5492681260E+00 1.0406091905E+01 0.0000000000E+00 -3.0...