ABINIT Discussion Forums

Dear All, I want to ask a question about coulomb cutoff. The coulomb parameters that I chose are as followings: icutcoul 1 vcutgeo 0.0 0.0 -2.55 rcut 10.0 My supercell is rectangular and what I want to ask is: Do I need to put the positions of the atoms in the center of the supercell? Because in thi...

Dear All, I run a gw calculation but the kss file is not written. From log file I got: Calculating and writing out Kohn-Sham electronic Structure file Using diagonalized wavefunctions and energies (kssform=1) Additional amount of memory required by "outkss" routine= 895.51 Mbytes. Sorting ...

Dear Fabien, Thanks very much for your reply. Could you tell me where you can see one file is 8 times than the other? Do you mean the memory? The output file is for the non-optimized one, which is for the 3 and 4 steps of 'gw.in'. Because at first I run the job and it can not finish during the time ...

I am sorry I have not finished my problem. The optimized AGNR6 one is running successfully within 18 hours. But the non-optimized AGNR5 is running slowly and it seems that it would never finish because it already calculated for more than 50 hours. The output file of the job shows it stays on the sam...

Dear abinitors,

I have two jobs: one is doing gw calculation of optimized Arm chair Graphene Nanoribbons n=6 (AGNR6) and the other is doing gw calculation of non-optimized Graphene Nanoribbons n=5(AGNR5). I attach their input files here.

Dear Matthieu,

Thanks so much for the reply! I know how to do it now.

Best regards,
Xueping Jiang

Dear Abinitors, I want to do gw calculation for graphene nanoribbons and I see that the SCF and kss steps have been completed. But it has error as following when I do the screening calculation. size_goed_fft : ERROR- nbest = 65537 is larger than any allowable FFT I can not understand what this error...

Dear X, Yes, I have a literature that talks about the gw calculation of graphene. Ab Initio GW Many-body Effects in Graphene, PRL 101, 226405 (2008) or m In the literature, the band gap at K point for graphene is zero. What I did was that first I used Gamma point to do convergence study, then I used...

Dear Fabien,

I am sorry, and now I attach my input file here. Could you take a look at this. Thanks so much!

Best regards,
Xueping Jiang

Dear X, Thanks for your reply. Actually, I just want to study graphene. When I do convergence study of gw parameters, I used Gamma point (0,0,0). But now I want to calculate the band gap of graphene, which means I have to calculate the energy in K point (-1/3 1/3 0.0). Can the input variable value s...

Dear All,

I want to study the structure of methane on graphene, and I want to know the partial density of states of graphene and methane separately. How I can realize that? I mean which input parameters should I use?

Thanks in advance for your replying!

Best regards,
Xueping Jiang

Dear All, I have a question about 'nband': I set the nband for screening and self-energy calculations to be 300 and 250, but in the output file it turns out to be 100 for both of them. What can be the reason? nband1 5 nband2 9 nband3 300 nband4 250 SIGMA fundamental parameters: PLASMON POLE MODEL 1 ...

Dear abinitors,

I want to ask a question: if I made a convergence study using Gamma point(0.0 0.0 0.0), could I use these input parameters for other k points in the same grid, which means I would not change the ngkpt and shiftk.

Thanks in advance for your replying!


Best regards,
Xueping Jiang

Dear All, I want to do the gw calculation of graphene nanorribons but I have the following error: testkss: reading occupation numbers ... At line 339 of file m_io_kss.F90 Fortran runtime error: Invalid argument MPI process terminated unexpectedly Also, the build information is ++++++++++++++++++++++...

Dear All, When I do the convergence study of graphene, I encounter the problem as followings: Subroutine Unknown:0:ERROR G-shell not closed Initial G vector 908/ 909 -2 1 6 Rotated G vector 3 1 6 Through sym 3 and itim 1 I have no idea how to modify the input file based on this error. Could it be th...

Dear Matthieu, I have the following questions for the convergence study: 1. for the geometry optimization, is it from the LDA calculation? 2. for the convergence study, can we do it as the tutorial did? I mean save the result of the first calculation and use it in the following convergence study? Is...

Dear Fabien,

Thank you very much for reply!
I think I make the same ngkpt and shiftk in all the steps of the GW calculation. Could you check the input file for me? I really appreciate your help.


Thanks and Best regards,
Xueping Jiang

Dear All, I have a problem with input variable 'istwfk' and the error is as followings: hdr_vs_dtset : WARNING - Mismatch in nkpt Expected = 34 Found = 8 Subroutine Unknown:0:ERROR Cannot continue, basic dimensions reported in the header do not agree with input file. Check consistency between the co...

Dear Guangfu, Thanks so much for your reply! The k point which contributes 0 band gap should be the point (2/3,1/3,0.0), but I find gw would not give this point directly and I find if I take ngkpt=12 12 1 then I can find a k point (-1/3 1/3 0.0) which is equal to the point (2/3,1/3,0.0). Also I see ...

Dear All, I want to calculate the band gap of graphene. For graphene, k=-1/3 1/3 0.0 is the band gap=0 point. After the GW calculation, I found that the LDA gap is almost zero but the gw band gap is much larger which conflicts the true value(graphene should be closed gap in this k point). k = -0.333...

Dear Matthieu,
I already found the problem and it is the problem of the system. They moved the position of mpi and now I already fix it. Thanks very much!


Best regards,
Xueping jiang

Dear All, I tried to compile abinit-6.0.2 and I want to get parallel "abinit". But I tried "./configure" and then 'make'; also, i tried "./configure --enable-mpi" and 'make'. Both of them get the same abinit without mpi build. Because i see from the output file of the c...

Dear All,

Is the input variable "symmorphi" necessary for the gw calculation? Or only when the input structure has some symmetry, the variable can be used?

Thanks and Best regards,
Xueping Jiang

Dear Matthieu, I took your advice and changed the input variables: 1. ecut is changed to be 30 2. rprim is more precise But warning says that nstep=50 is not enough for gradient to converge. fconv : WARNING - ntime= 50 was not enough Broyd/MD steps to converge gradients: max grad (force/stress) = 1....

I can't attach the output file here, since it is too big.

The warning is from the output file

scprqt: WARNING -
nstep= 100 was not enough non-SCF iterations to converge;
maximum residual= 1.724E-07 exceeds tolwfr= 1.000E-12