ABINIT Discussion Forums

Just to clear up some issues that I had. I believe I found some of the answers I was looking for. xo_SIG contains Re{Sigma}, Im{Sigma}, and the spectral function for each k-point, band, and energy value (from freqsp). The file is set up in the following format: # k = X # band from Y to Z freq-point ...

Hello abiniters, After a pretty exhaustive search, I am wondering if abinit outputs quasi-particle lifetimes during the GW calculations when optdriver=3 or 4? I noticed after a completed run for optdriver=4, some output files are produced....xo_SIG, xo_SGR, etc...would one of these files contain the...

Oh I see, when I first looked at the question I did not read thoroughly
I thought you were running a phonon band structure calculation and getting negative frequencies at specific q-points. My mistake, upon 2nd look, I have no real experience doing el-ph calcs

Hello, I have seen other topics asking questions how to visualize phonon modes, but nothing on how to transform info in the anaddb output file into an .axsf XCrySDen animation file. I tried to find a pattern between eigendisplacements with anaddb output and an .axsf file generated using quantum espr...

Here are the 4 output files that shows my problem... ir-eos_LDApaw8-TiN-X.out is the pure TiN (a metal) with no problems v7 = v-7.10.5 and v8 = v-8.0.8 ir-eos_LDApaw8-TiNB.out is the issue where the formula is Ti_4N_3B_1 v7 = v-7.10.5 and v8 = v-8.0.8 * did not apply the rfelfd = 3 for v8 calc just ...

Hello abinitors, I am calculating response at Gamma to get an IR spectrum using LDA+PAW in abinit-8.0.8 * Ti_1.0N_1.0 is fine during all calcs, the problem occurs when doing TiN_0.75X_0.25 * the calculated frequencies (with an E-field perturbation rfelfd = 2 or 3) are garbage, where 50% of the optic...

Hello, As a user, I get this problem too. In my experience, you must increase parameters like ngkpt and ecut (try ngkpt first) to help the situation. Sometimes though, if the structure itself is unstable, this negative frequency suggests instabilities in the crystal structure or phase. Increasing ng...

Hello, This is probably a very simple answer but here is my question. When performing a GW calculation, the code outputs a series of information (which includes the GW energies) starts with --- k = (k-point) Band E_0 ... ... ... E for gwcalctyp<10: the last column is E and corresponds to the GW ener...

Hello abiniters, I tried to search for this but found nothing... I am currently trying to calculate phonons at Gamma using the following variables: ecut=15 pawecutdg=20 #(so I am using paw PP) nsppol=2 rfelfd = 3 #ddk from previous dataset rfphon = 1 rfatpol = 1 22 rfdir = 1 1 1 nqpt = 1 qpt = 0.0 0...

Feel dumb but here is my solution, not sure if it is perfectly right but I got some output... abinit input file: irdwfk = 1 irdddk = 1 rfatpol = 1 natom #all atoms rfdir = 1 1 1 nqpt = 1 qpt = 0.0 0.0 0.0 rfelfd = 3 # where I have computed the d/dk perturbation in a previous dataset rfphon = 1 rfstr...

It has been a while but I just wanted to update the forum to maybe help others.... In my experience, HSE06 is only obtainable in abinit (version-7.10.2) with the perturbative approach using the GW portion of abinit...Here is how I got it to work 1. create a KSS file (using norm conserving pseudo pot...

Hello abinit users, I am trying to obtain an infrared spectrum using abinit with anaddb. I noticed on another forum that you must do the following: -abinit run: additional variables needed kptopt = 2 rfstrs = 3 rfelfd = 3 #using previously calculated d/dk response with rfelfd = 2 nqpt = 1 qpt = 0.0 ...

Hello again users, I understand the theory behind hybrids and especially HSE06 which mixes short range HF exchange on top of the PBE functional for all ranges. My problem exists with: 1. even though in the sample test files t41 and t42 in the libxc tests, the value for using the HSE06 functional is ...

Yes, I came across the same problem using MPI. If you set the mpi core value to 1 on your submission script, the pdos turns out fine. It obviously takes longer, but it is the only way to do it until they fix the issue If I remember, it takes about 2-4 hours to do 1 atom. If you run multiple files at...

Same problem, and setting diemix and diemac also causes the geometric optimizations to crash (so nothing reasonable can be used to help convergence), with surface and vacuum, even using diemac is not all that reasonable.

When prtdos = 1, you can use tsmear to control the smearing of the "total dos". I tried to declare the pdos variables when using prtdos = 1 but it just formed the total dos as an output. Is there a way to obtain the dos for the S, P, D, F, and G orbitals where you can smear the results to ...

Dear abinit users, When using prtdos=3, with the proper variable declorations for natsph, iatsph, and ratsph a DOS output is created in my outputs directory (performing normally). An issue occurs that I have found no variable to control. The output DOS contains the S P D F and G dos and integrated v...

Dear abinit users, From another post on hybrids, I obtained the correct value to place for the ixc variable to run an scf calculation with HSE06. Searching online, how would one know this value? Also, what is the proper way to use these features (any other variable decloration needed)? During my run...

Seems like something has changed in this question and just to clear up my response from before. ngkpt = 45 45 1 # a 2 dimensional structure nkpt = 484 # 22X22X1 shiftk = 0 0 0 # makes sure that the kpt grid starts on the gamma point I thought that you are supposed to obtain the correct k point grid ...

Hello,
I think this could be your problem-
In your conducti.in file you have 1 value for WTK and from your file_xo_WFK you have nkpt=16
"9.50049E-04
1.000
0.00735 2.0"
the value of 1.0 I believe needs to be written down 16 times

Hope this works for you

I will try to help on the nkpt issue.... kptopt = 1 auto generates k point grids based on the variables ngkpt, shiftk, and nshiftk in the irreduceable BZ. To test what the value of nkpt is, just look at your log file or output file and look in the echo of input variables section probably nkpt = 28 b...

I ended up developing my own script to deal with this particular problem. This is fairly easy because I am working with a 1-dimensional wire where the main band character lies on the z vector. The overall issue with AbinitBandStructureMaker.py has not been resolved. My band structure is an XY plot, ...

Correction to my initial question. I am kind of stupid to not realize this, but I thought I would share just to clear up my problem. To get the plots for spin up and spin down cases, you must run a spin up calculation and get a band structure, then run a spin down bawn calculation and get the band s...

Hello, I have ran the code and created a NSCF calculation output file. While using AbinitBandStructureMaker.py, it plots the spin up band values (eigenvalues) correctly, but for the life of me, I cannot find out how to plot both the spin up and spin down bands by using AbinitBandStructureMaker.py on...