[Wannier] Fw: SIGSEGV, segmentation fault occurred
Christoph Wolf
wolf.christoph at qns.science
Tue Apr 17 20:19:25 CEST 2018
Hi Abdul,
what are your initial projections? Those spreads are huge. How are you
sure you created meaningful projections to begin with? The error could also
be from memory limitations but wannier usually does not take much.
- check if the unit cell is OK (looks odd, but that doesn't mean it is
wrong)
- check if initial projections are OK (i.e. if they sit on atomic sites or
not etc)
Best luck!
Chris
On Tue, Apr 17, 2018 at 8:15 AM, Abdul Jalil <abdul at mail.ustc.edu.cn> wrote:
> Dear Users
> I have installed wannier90 successfully and even test number of examples
> but,while running a test job of Bi2Se3 I got this error,
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line
> Source
> wannier90.x 00000000005A102D Unknown Unknown Unknown
> wannier90.x 000000000059EEC7 Unknown Unknown Unknown
> wannier90.x 0000000000549A04 Unknown Unknown Unknown
> wannier90.x 0000000000549816 Unknown Unknown Unknown
> wannier90.x 00000000004F8A86 Unknown Unknown Unknown
> wannier90.x 00000000004FC460 Unknown Unknown Unknown
> Unknown 000000365200F710 Unknown Unknown Unknown
> wannier90.x 000000000048DF9F Unknown Unknown Unknown
> wannier90.x 0000000000479BB9 Unknown Unknown Unknown
> wannier90.x 0000000000405032 Unknown Unknown Unknown
> wannier90.x 000000000040461E Unknown Unknown Unknown
> libc.so.6 000000365181ED1D Unknown Unknown Unknown
> wannier90.x 0000000000404529 Unknown Unknown Unknown
>
> *wannier90.win:*
> num_wann = 48 ! set to NBANDS by VASP
>
> use_bloch_phases = T
>
> spinors = .true.
>
> begin unit_cell_cart
> -2.1002234 -3.6376634 -0.0001991
> 2.0999262 -3.6374915 -0.0005593
> -0.0005015 2.4259721 10.1793649
> end unit_cell_cart
>
> begin atoms_cart
> Bi 0.0002293 -1.2123312 7.0376325
> Bi -0.0010280 -3.6368516 3.1409740
> Se -0.0002508 1.2129861 5.0896825
> Se -0.0009471 -1.2117297 1.5644438
> Se 0.0001484 -3.6374531 8.6141627
> end atoms_cart
>
> mp_grid = 8 13 7
>
> begin kpoints
> 0.000000000000 0.000000000000 0.000000000000
> 0.125000000000 0.000000000000 0.000000000000
> 0.250000000000 0.000000000000 0.000000000000
>
>
> *wannier90.wout:*
>
> * Writing checkpoint file wannier90.chk... done*
>
>
> * *------------------------------- WANNIERISE
> ---------------------------------**
> * +--------------------------------------------------------------------+<--
> CONV*
> * | Iter Delta Spread RMS Gradient Spread (Ang^2) Time
> |<-- CONV*
> * +--------------------------------------------------------------------+<--
> CONV*
>
>
> * ------------------------------------------------------------------------------*
> * Initial State*
> * WF centre and spread 1 ( -0.187542, 0.278499, 0.605866 )
> 687.68502631*
> * WF centre and spread 2 ( -0.295118, 0.076419, 0.269314 )
> 696.32138403*
> * WF centre and spread 3 ( -0.045956, -0.053352, -0.791664 )
> 638.69542274*
> * WF centre and spread 4 ( 0.150571, -0.050258, -0.353115 )
> 655.87937395*
> * WF centre and spread 5 ( -0.686400, 0.076482, 0.237375 )
> 668.46264772*
> * WF centre and spread 6 ( 0.367185, -0.085449, -0.606016 )
> 640.87418271*
> * WF centre and spread 7 ( -0.308237, 0.264552, -1.098327 )
> 667.01829226*
> * WF centre and spread 8 ( 0.078598, 0.181008, 0.440394 )
> 670.59921849*
> * WF centre and spread 9 ( -0.457116, -0.102488, -0.537951 )
> 678.07849134*
> * WF centre and spread 10 ( -0.483616, -0.047477, 0.949828 )
> 646.93829802*
> * WF centre and spread 11 ( 0.216394, 0.376961, -0.066263 )
> 670.19956889*
> * WF centre and spread 12 ( -0.221741, -0.017484, -1.271824 )
> 672.55839936*
> * WF centre and spread 13 ( -0.157226, 0.006235, -0.565450 )
> 685.01033225*
> * WF centre and spread 14 ( -0.268588, 0.263349, -0.452362 )
> 683.14853197*
> * WF centre and spread 15 ( 0.411672, 0.004245, 0.922251 )
> 712.43094725*
> * WF centre and spread 16 ( -0.282923, -0.118590, -0.507425 )
> 704.26030387*
> * WF centre and spread 17 ( 0.249417, -0.229544, 0.338098 )
> 726.29525988*
> * WF centre and spread 18 ( -0.058393, -0.000693, 0.767123 )
> 709.68229664*
> * WF centre and spread 19 ( 0.448226, 0.096048, 1.275676 )
> 720.23239384*
> * WF centre and spread 20 ( 0.168533, 0.164027, 0.087882 )
> 703.36941030*
> * WF centre and spread 21 ( -0.120667, -0.161619, -0.391466 )
> 741.19333451*
> * WF centre and spread 22 ( 0.041825, -0.092459, -0.117409 )
> 750.60900218*
> * WF centre and spread 23 ( -0.199690, 0.373155, -0.682686 )
> 718.02542933*
> * WF centre and spread 24 ( 0.562675, -0.209634, -0.548157 )
> 729.95078174*
> * WF centre and spread 25 ( -0.466215, 0.364964, -0.040725 )
> 719.85185691*
> * WF centre and spread 26 ( -0.294717, 0.131151, -0.697407 )
> 728.46624622*
> * WF centre and spread 27 ( 0.246171, 0.447865, -0.233908 )
> 675.41359524*
> * WF centre and spread 28 ( 0.375100, -0.323370, 0.025751 )
> 708.06303857*
> * WF centre and spread 29 ( 0.202330, 0.029633, -0.000003 )
> 697.28672484*
> * WF centre and spread 30 ( 0.388104, 0.226085, -0.144321 )
> 710.61392093*
> * WF centre and spread 31 ( -0.599149, 0.165638, -1.400122 )
> 674.19116751*
> * WF centre and spread 32 ( 0.414442, -0.635187, -1.088296 )
> 689.71497821*
> * WF centre and spread 33 ( 0.776354, -0.047373, 0.297470 )
> 680.30472582*
> * WF centre and spread 34 ( 0.107746, -0.003216, 0.777799 )
> 701.96650039*
> * WF centre and spread 35 ( 0.364592, 0.325507, -0.675660 )
> 710.60011043*
> * WF centre and spread 36 ( -0.820877, 0.190664, -0.422970 )
> 717.54902296*
> * WF centre and spread 37 ( -0.057045, 0.074442, 0.412585 )
> 738.60899231*
> * WF centre and spread 38 ( -0.652430, 0.321147, -0.345758 )
> 698.12669327*
> * WF centre and spread 39 ( -0.111991, -0.114777, -0.329313 )
> 700.05284784*
> * WF centre and spread 40 ( -0.146098, -0.298249, 0.177401 )
> 709.01879508*
> * WF centre and spread 41 ( -0.701144, 0.133035, -0.079978 )
> 721.75395516*
> * WF centre and spread 42 ( -0.040283, 0.141561, 0.315304 )
> 720.01075194*
> * WF centre and spread 43 ( -0.187642, 0.212161, 0.619661 )
> 789.46241390*
> * WF centre and spread 44 ( 0.487253, -0.334828, 0.056627 )
> 802.10220533*
> * WF centre and spread 45 ( 0.602327, -0.156574, -0.171911 )
> 799.35759905*
> * WF centre and spread 46 ( 0.228002, 0.000077, -1.079514 )
> 822.61783628*
> * WF centre and spread 47 ( 0.050234, 0.004747, -0.291649 )
> 827.11932301*
> * WF centre and spread 48 ( 0.369983, -0.432107, -0.209483 )
> 825.08605295*
> * Sum of centres and spreads ( -0.543068, 1.414931, -6.624728 )
> 34144.85768375*
>
> * 0 0.341E+05 0.0000000000 34144.8576837476 11.55
> <-- CONV*
> * O_D= 31009.8136612 O_OD= 2504.7212769 O_TOT= 34144.8576837
> <-- SPRD*
>
>
> --
>
> Best Regards
> Abdul Jalil
> PhD Student
> Department of Material Science & Engineering
> University of Science and Technology <http://www.ustc.edu.cn>
>
>
>
> --
>
> Best Regards
> Abdul Jalil
> PhD Student
> Department of Material Science & Engineering
> University of Science and Technology <http://www.ustc.edu.cn>
>
>
>
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> https://lists.quantum-espresso.org/mailman/listinfo/wannier
>
>
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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