ABINIT Discussion Forums

I get 6 tensor components (in each of .log and .out): 11, 22, 33, 32, 31, 21.
How do I get the other 3: 23 13 13?

No, it is no rush.
whenever it comes around is fine.
Just good to know that I am note doing anything wrong.
Love abinit.
Look fwd to the next code iteration.
tnx,
jb

I came across a post from 2009 concerning Hi, from the comments of the code in stress.F90, where the stress is calculated: !! NOTES !! * Concerning the stress tensor: !! See O. H. Nielsen and R. M. Martin, PRB 32, 3792 (1985). !! Note that first term in equation (2) should have minus sign !! (for ki...

Hi, I just obtained by completed .out and .log file. I am scrolling through the files, and after each loop of each iteration I do not see any change to the angles or acell. Is this expected? I place no restraints on it this. here is the relevant input file lines: ntimimage 28 nimage 7 imgmov 5 #NEB ...

adding some more details to the problem: I grepped for mkmem in the log file on one of my attempts. I get a mkmem== 5. mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=5 and mkmem = 68, ground state wf handled in core. Resetting mkmem to nkpt_me to save m...

I am running an NEB. A. When I DO include a angdeg_lastimg and a acell_lastimg, the program just stops with no error following the start of the 2/7 image on the first iteration. Literally, there is no listing of an error in the log or out file. On some machines I do get a core dump. B. When I do NOT...

Hi. 1. So I went back and re-did the relaxation and all subsequent steps using dilatmx = 1.05. (the coordinates and unti cell hardly changed from above) Now: angdeg 8.97097924575023E+01 8.97087625111718E+01 8.97087949482604E+01 acell 7.69474239743554E+00 7.69372635585211E+00 7.69375849953607E+00 xre...

Hi, I am very confused by the Abinit literature. It says for vdw-xc: 7: apply vdw-DFT-D3(BJ) as proposed by Grimme (based on Becke-Jonhson method J. Chem. Phys. 2004-2006) Available only for ground-state calculations and response functions; see vdw_tol variable to control convergency I go to vdw_tol...

Hi. 1. I take my relaxed structure and put it into the following script to get my WFK: iscf 17 ntime 500 nstep 500 ecutsm 0.5 tolvrs 1.0d-18 optforces 1 rfasr 1 ixc 11 ecut 25.0 diemac 9.0 diemix 0.6 dilatmx 1.2 strprecon 0.5 chkprim 0 kptopt 1 ngkpt 8 8 8 nshiftk 1 shiftk 0.5 0.5 0.5 I carry the WF...

Thanks for your response. Generally, I relax to a very small force, in this case : max grad (force/stress) = 9.9119E-10 < tolmxf= 1.1000E-09 ha/bohr (free atoms) Now, I am doing the R3mR phase of BaTiO3. My relaxation yields the following which I carry all the way through to my phonon calc: angdeg 8...

I used DFPT to calculate the piezoresponse for barium titanate -- a simple 5 atom unit cell. Calculation ran quickly and without incident. BUT.... I get a negative value for d33 (-97). See the matrix below. The magnitude is correct. BUT the sign is wrong: BTO is not a negative piezo mat'l. Or is it ...

I tried the tutorial tffield_6.in and it worked fine. So, I branched out and changed to the real system I was working on: 40 atoms, monoclinic, with 156 val. bands. Miserable failure: it did the polarization calc fine, but then hung for hours after that. So, I decided to break up the ttfield_6.in. 1...