ABINIT Discussion Forums

Dear Thanusit, I did not do convergence calculations about ecut because it is just a test. I used 14 Ha and followed all of your suggestions to recalculate ZnTe. Unfortuately, it seems that it is still wrong. The following is the results at k = 0.000 0.000 0.000: E^0_gap 2.840 E^GW_gap 2.496 DeltaE^...

Hi Thanusit, David,


Thank you for your help. I will read the input variables carefully and recalculate this structure. Thank you very much.


Best,

WG

Dear Thanusit, Sorry that I did not reply on time. And thank you for your help. I do appreciate it. Actually, I used the old version and can not run the calcualtion with w90iniprj = 2. In past three weeks, all of our nodes were in repair. Only part of them were working and we can not update ABINIT n...

Hi David, I checked it. The problem is that I got errors using both primitive cell and conventional cell of ZnTe. Moreover, these errors are nothing about the accurance. Actually, The adopted structure is slightly different from the experimental one (less than 1%). I donot think this difference can ...

Hi David, Thank you for your response. The calculation shows that there is no band gap for ZnTe using the primitive cell, which is certainly wrong. I do not know where is the problem. As you can see in the input file, most of parameters are obtained by the convergence tests. For the setup of the uni...

Hi David, Thank you for your help. Actually, I am doing several different tests at the same time. For the ecut, I also use 14 Ha to calculate ZnTe band gap in the primitive cell and the convetional cell. The calcualtion using the primitive cell is already finished and the attached is the input file....

Dear All, I am calculating the band gap of ZnTe. It is clearly that ZnTe is a direct band gap semiconductor. But I got a strange result that ZnTe is indirect band gap semiconductor. Also, I always got one error as follows: m_gsphere.F90:160:ERROR G-shell not closed Initial G vector 2746/ 2809 -5 -5 ...

Hi Thanusit, David, I did the test following your suggestions. Unfortunately, I got this error again: - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave ...

Hi Thanusit, David,

Thank you for your nice suggestions!

I will recalculate it. Sorry that I reply late because our compute nodes do not work and I can not do the test.

Best,

WG

Dear Thanusit, Many thanks. Right now, I just do the calculations of Si in the tutorial. If I do it in one step as the tutorial, it is fine. But if I do it in the separate steps including the GW calculation and the Wannier90 calculation as you suggested above. There is always a error during the Wann...

Dear Thanusit， I am also doing the calculations of the indirect band gap. When I did the tutorial of wannier90 with t03*. It is right if I just use the tutorial input files, but I always got a error if I calculate the band gap in three separate steps. as follows: - hdr_check: checking restart file h...

Dear All, I am doing the calculations of the indirect band gap structure (TiO2). For the last step, using Wannier90, I always have a problem: mlwfovlp_qp: WARNING The input *_WFK file of LDA wavefunctions to be converted to GW quasiparticle wavefunctions MUST have been written in the run that produc...

Dear All, I am calculating the band gap of TiO2 bulk. For the 1×1×1 unit cell, I do the convergence calculations to get the suitable K-point, ecut and so on. My question is whether I can use these converged parameters to calculate the 2×2×2 unit cell. Should I also do the convergence calculations fo...

Dear All, Is it possible to run one calculation on different nodes? For example, I have two nodes, each has 12 cores. I want to run a calculation on these two nodes. But the job is going to be killed: -P-0000 isfile : ERROR - -P-0000 Checks for existence of file tgw1_5.in -P-0000 but INQUIRE finds f...

Dear David,


Thank you for your help. Attached please find the input file. I did not change the pseudopotential.


Regards,

Wang

Dear All,

I have done GW calculation about TiO2. There is always a error as follows:

m_electrons.F90:1330:ERROR
Too large difference in no. of electrons:,
Expected= 32.00 Calculated= 18.00

Please give me some suggestions. Thank you in advance for your replying.

Best regards,

Wang Gao

Dear All, In GW calculations, kptgw is the same with kpt. But kpt depend on ngkpt. So, how can we get the accurate band gap? Take Si for example, ngkpt 4 4 4 then, kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000...

Thank you very much! David.

Dear all, When I do the GW calculation, there is always a warning in the output file. rdqps: reading QP wavefunctions of the previous step looking for file tgw2i_QPS file not found, 1st iteration initialized with KS eigenelements As I know, In dataset 2 the calculation of the screening needs _KSS fi...

Hi all, In my calculations, there is a comment as follows: symanal : COMMENT - The Bravais lattice determined only from the primitive vectors, bravais(1)= 4, is more symmetric than the real one, iholohedry= 1, obtained by taking into account the atomic positions. symspgr : the symmetry operation no....

Hi all, I am calculating the band gap of bulk ZnTe (8 atoms). But calculations always failed with warning that memory is not enough. In fact, I use severs with 8 or 12 cores. I think it should be fine. It would be nice if you could give me some suggestions. Thank you in advance. The following is the...

Thank you for your response.

1)Attached please find the output file.
2)Generally, K-points with 12*12*12 is used in literature. So, How should | choose K-points? Only depending on the converged test?


Wang

Dear All, I am calculating the band gap of TiO2 crystal with some O defects. But the calculation stopped accidentally. I can see the output file as follow: Number of points in the IBZ : 518 Reduced Coordinates and Weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00058 2) 0.00000000E+00 0....

The following is the input file: optdriver 4 nband 100 ecutsigx 17 ecutwfn 17 gwcalctyp 28 nkptgw 8 kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01...

Dear All, I calculate band gap of Si crystal. When I use some high K-point, for example 12*12*12, I can not get any band-gap value with GW correction. But the calculation seems to be successful. Where is the problem? It would be very nice if someone could give me some suggestion. Thank you in advanc...