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- From: snd2mit@yahoo.co.in
- To: forum@abinit.org
- Subject: Same error in IBM AIX 5.2.0 Power PC Regetta
- Date: Fri, 22 Jun 2007 17:58:23 +0200
I come across two problems while running / testing the GW calculation
on Silicon.
System : IBM AIX 5.2 PowerPC Regetta
Abinit Version : 5.3.4
1. In parallel code, using 1 processor, it gave correct resutls
---Output---
Perturbative Calculation
k = -0.125 0.000 0.000
Band E0 <VxcLDA> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0
E
4 5.616 -11.116 -12.334 1.257 0.775 -0.290 -11.085 0.030
5.646
5 8.357 -10.140 -5.951 -3.336 0.779 -0.284 -9.476 0.664
9.021
E^0_gap 2.741
E^GW_gap 3.375
DeltaE^GW_gap 0.634
----------------------------------------------------
2. In parallel code using more than 1 processor, the it gave totally
wrong values.
-----Output-----
Perturbative Calculation
k = -0.125 0.000 0.000
Band E0 <VxcLDA> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0
E
4 5.616 -11.116 -3.307 0.308 0.926 -0.080 -3.599 7.516
13.132
5 8.357 -10.140 -1.651 -0.857 0.927 -0.079 -3.068 7.072
15.429
E^0_gap 2.741
E^GW_gap 2.297
DeltaE^GW_gap -0.444
---------------
3. As per the suggestions given, I modified only the 'csigme.F90' in
'src/15GW' and the error persists, but the values are different :
----------------------------
Perturbative Calculation
k = -0.125 0.000 0.000
Band E0 <VxcLDA> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 5.616 -11.116 -5.675 0.311 0.884 -0.131 -6.030 5.086 10.702
5 8.357 -10.140 -3.094 -1.389 0.886 -0.129 -5.130 5.010 13.367
E^0_gap 2.741
E^GW_gap 2.665
DeltaE^GW_gap -0.076
----------------------
What could have gone wrong ? The input file remains the same in both
cases and I used 'abinip' to run them.
Please help me.
Thanks
- Madan
This is how I compiled the code. If I do not use the flags "-O0", the
job crashes after few steps giving segmentation fault.
- Same error in IBM AIX 5.2.0 Power PC Regetta, snd2mit, 06/22/2007
- Re: [abinit-forum] Same error in IBM AIX 5.2.0 Power PC Regetta, Matteo Giantomassi, 06/22/2007
- band structure and optical properties calculations of carbon nanotubes, Xiulin Ruan, 06/22/2007
- Re: [abinit-forum] band structure and optical properties calculations of carbon nanotubes, lan haiping, 06/23/2007
- RE: [abinit-forum] band structure and optical properties calculations of carbon nanotubes, Xiulin Ruan, 06/29/2007
- Re: [abinit-forum] band structure and optical properties calculations of carbon nanotubes, lan haiping, 06/29/2007
- RE: [abinit-forum] band structure and optical properties calculations of carbon nanotubes, Xiulin Ruan, 06/29/2007
- Re: [abinit-forum] band structure and optical properties calculations of carbon nanotubes, lan haiping, 06/23/2007
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