ABINIT Discussion Forums

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.

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 same place for almost 20 hours.

I compared the two input files and the difference are (1-non-optimized AGNR5; 2- optimized AGNR6)
< nband2 128 ----- 1
---
> nband2 128 ------2
59,63c59,65
< kptgw 0.0000 0.3750 0.0000
< 0.0000 0.4063 0.0000
< 0.0000 0.4375 0.0000
< 0.0000 0.4688 0.0000
< 0.0000 0.5000 0.0000 ------1
---
> kptgw 0.0 0.0 0.0
> 0.0 0.125 0.0
> 0.0 0.25 0.00
> 0.0 0.375 0.0
> 0.0 0.5 0.0 -------2
>
> bdgw 22 23 22 23 22 23 22 23 22 23 -------1
65d66
< bdgw 26 27 26 27 26 27 26 27 26 27 -------2
69c70
< acell 16.60553 4.24423 6.0 Angstrom -------1
---
> acell 3.0235618000E+01 8.0223409349E+00 1.1338356750E+01 # lengths of the primitive vectors (in Bohr) # 16 4.245240306 6 Angstrom -------2
83,96c84,98
< xangst 1.72520127 3.32947924 0.00000000
< 1.72520127 0.50000000 0.00000000
< 2.95040254 1.20736443 0.00000000
< 5.40080507 1.20736443 0.00000000
< 2.95040254 2.62211481 0.00000000
< 5.40080507 2.62211481 0.00000000
< 4.17560381 3.32947924 0.00000000
< 6.62600634 3.32947924 0.00000000
< 4.17560381 0.50000000 0.00000000
< 6.62600634 0.50000000 0.00000000
< 7.55265161 2.79447592 0.00000000
< 7.55265161 1.03500332 0.00000000
< 0.79855600 1.03500332 0.00000000
< 0.79855600 2.79447592 0.00000000 ----------1
---
> xangst # Reduced coordinate of atoms, xangst, xangst
> 4.4657934906E+00 9.5730038436E-01 0.0000000000E+00
> 4.4657762040E+00 2.3378991241E+00 0.0000000000E+00
> 5.6925709288E+00 2.3571111751E-01 0.0000000000E+00
> 5.6925560909E+00 3.0594817742E+00 0.0000000000E+00
> 6.9373577498E+00 9.3611360256E-01 0.0000000000E+00
> 6.9373548622E+00 2.3590859341E+00 0.0000000000E+00
> 8.1822795909E+00 2.3572609726E-01 0.0000000000E+00
> 8.1822846462E+00 3.0594774338E+00 0.0000000000E+00
> 9.4093299508E+00 9.5725940714E-01 0.0000000000E+00
> 9.4093395107E+00 2.3379620154E+00 0.0000000000E+00
> 3.4741166689E+00 4.1107517197E-01 0.0000000000E+00
> 3.4740828723E+00 2.8840809275E+00 0.0000000000E+00
> 1.0402324056E+01 4.1269718594E-01 0.0000000000E+00
> 1.0402330008E+01 2.8825165771E+00 0.0000000000E+00 ----------2


Both of them are calculating 2 bands and 5 kpoints in self energy. But why is the time consumed so much different?


Thanks and Best regards,
Xueping Jiang

One of your systems is 8 times larger than the other one... With a tiny bit of imagination, this may lead you to some kind of answer.

Furthermore, the output does not correspond to the input you provide.

Fabien

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 limit, I restart the job from step 3 with gw2.in. I attach all of the output and input files for non-optimized one.

Do you think the reason I can not run successfully is that the abinit version I used is too old(abinit-5.4.4p)?


Thanks and Best regards,
Xueping Jiang

Check your acell values!