ABINIT Discussion Forums

Dear eric
Thanks a lot.I get it.
jlwindy

dear pomax

Thanks for your reply.It helps me a lot.

jlwindy

hi
Have you found a solution to the problem?I have the same problem.

Best wishes
jlwindy

Dear all

Is it possible to optimize the structure in Abinit with a fixed Angle?How do I set it?For example, I want to optimize the structure of a monoclinic phase with an Angle of 90,91,90.How can I fix the Angle to optimize the lattice parameters and the position of atoms?

Best wishes

jlwindy

Dear Eric
I get it.Thank you very much.

Best wishes
jlwindy

Dear Eric
Thank you for your reply.I find that error.Now,I was wondering whether getxred and getwfk should be -1. Whether they should be 0, but I made a calculation error when I set them to 0.

Best wishes
jlwindy

Dear all
I can't find the Hartwigsen-Goedecker-Hutter pseudopotentials in the PSEUDOPOTENTIALS AND PAW DATASETS FOR ABINIT.How to get the Hartwigsen-Goedecker-Hutter pseudopotentials.

Best wishes
jlwindy

The ERROR appeared again.
--- !ERROR
src_file: m_dynmat.F90
src_line: 5979
mpi_rank: 0
message: |
zhpev returned: 14
That successful run seemed like an accident.Can you tell me how to check online what zhpev 14 corresponds to?

Thank you

Dear mverstra

Thank you for you reply.

In dateset3,it includes two kinds of perturbation(atomic displacement perturbation and strain perturbation).I choose the NCPP pseudopotentials.Because I use the alchemical pseudoatoms.

Best wishes
jlwindy

I used the ddb.file to compute elastic constant and piezoelectric constant.The warning appear ddb_piezo : WARNING - Acoustic sum rule violation met : the eigenvalues of accoustic mode are too large at Gamma point Increase cutoff energy or k-points sampling. The three eigenvalues are: 2.438948E-05 -2...

Dear all
I calculated the Elastic Tensor and Proper piezoelectric constants.Then I want to cumpute the dij with the Elastic Tensor and Proper piezoelectric constants.Should I ues the Elastic Tensor part or relaxed ion part?

Best wishes
jlwindy

Dear mverstra Thank you very much. I konw the renson of the error.I don't have storage space for caculating.I want to get the ddb.file to compute the elastic constanr and piezoelectric constant.There are two warning in my out.file ---------------------------------------------------------------------...

Dear mvertra I changed my in.file.It can converge quickly.but a new error appeared. ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== --- !WARNING src_file: m_crystal_io.F90 src_line: 192 message: | Alchemical crystals are not fully supported by the ne...

Dear mverstra

Thanks for your reply.In my calculation,the two sets are difficult convergence.Does convergence have much effect on the final calculation of the elastic constant?

Best wishes
jlwindy

Dear all I want to get the ddb.file to compute the elastic constant to piezoelectric constant.Frist,I optimized the lattice structure following the tutorial （telast1）.It's no problem.Then when i got the ddb.file,it's hard for potential residual converdence.How to solve it? Initialisation of the firs...

Dear all I want to get the structures under different pressures along the z axis.Can i use the in.file to get it? #Structural optimization run ndtset 5 strtarget1 0.00000d0 0.00000d0 -0.00001d0 0.00000d0 0.00000d0 0.00000d0 strtarget2 0.00000d0 0.00000d0 -0.00002d0 0.00000d0 0.00000d0 0.00000d0 strt...

Dear Verstraete
Thank you very much.Your reply has helped me a lot.I don't understand the phonon mode.l well learn it.

Best wishes.
jlwindy

Dear all In the process of lattice optimization,there are some comments 1.--- !COMMENT src_file: m_xgScalapack.F90 src_line: 251 message: | xgScalapack in auto mode 2.getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convol...

Dear Eric
Thank you very much.I get it.
best wishes.
jlwindy

Dear Eric
Thank you for your reply.
In example v6.t18,strtarget -4.75846d-4 -4.75846d-4 -4.75846d-4 0 0 0.How to determine the direction of the pressure?What's the d-4?Does it express 10-4?
Looking forward to your reply.Thank you.
jlwindy

In out.file symlatt : the Bravais lattice is hP (primitive hexagonal) --- !COMMENT src_file: m_symfind.F90 src_line: 815 message: | The Bravais lattice determined only from the primitive vectors, bravais(1)= 6, is more symmetric than the real one, iholohedry= 3, obtained by taking into account the a...

dear all
Can the abinit compute the system under pressure?What 's the main parameter?
Looking forward to your reply.
jlwindy

Dear all My structure parameters acell 7.542 7.542 7.791 angdeg 90.0 90.0 120.0 xred 0.00 0.00 0.00 0.50 0.00 0.50 0.00 0.50 0.50 0.50 0.50 0.00 0.50 0.50 0.46 In out.file DATASET 1 : space group Cm m 2 (# 35); Bravais oC (1-face-center ortho.) l want to know the structure parameters of rhombohedral...

dear mverstra
Thanks for your help
Best regards

dear all l use VCA mehtod to compute the elastic and piezoelectic constant of PZT as the tutorial indicated.In the second step, l find some warning. 1.Alchemical pseudopotential with nlcc! 2. Density went too small (lower than xc_denpos) at 27629 points and was set to xc_denpos = 1.00E-14. Lowest wa...