[Wien] spaghetti.def failed
Fecher, Gerhard
fecher at uni-mainz.de
Tue Oct 26 17:02:43 CEST 2021
check your case.klist_band, it seems 4410 k-points (?) are very ambitious for a band structure
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peeyush Kumar Kamlesh [peeyush.physik.rku at gmail.com]
Gesendet: Dienstag, 26. Oktober 2021 13:25
An: wien-request at zeus.theochem.tuwien.ac.at; wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] spaghetti.def failed
Dear Sir,
I am using WIEN2k_19.1. I want to plot band structure. When I run x spaghetti -p, I get following details:
SPAGH: Read band energy from case.output1
number of k-points read in case.vector= 4410
SPAGH END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
spaghetti 000000000041FF83 Unknown Unknown Unknown
libpthread-2.31.s 000014E9D2E553C0 Unknown Unknown Unknown
libiomp5.so 000014E9D2A307DB Unknown Unknown Unknown
libiomp5.so 000014E9D2A305E4 Unknown Unknown Unknown
libiomp5.so 000014E9D2A324C5 Unknown Unknown Unknown
libiomp5.so 000014E9D2A33764 Unknown Unknown Unknown
libiomp5.so 000014E9D2A2811B Unknown Unknown Unknown
libiomp5.so 000014E9D2A28007 Unknown Unknown Unknown
libiomp5.so 000014E9D2A27D52 Unknown Unknown Unknown
libiomp5.so 000014E9D2A2854D Unknown Unknown Unknown
libiomp5.so 000014E9D29B1D61 Unknown Unknown Unknown
ld-2.31.so<http://ld-2.31.so> 000014E9D2E8CF7D Unknown Unknown Unknown
libc-2.31.so<http://libc-2.31.so> 000014E9D2756A27 Unknown Unknown Unknown
libc-2.31.so<http://libc-2.31.so> 000014E9D2756BE0 on_exit Unknown Unknown
spaghetti 0000000000439074 Unknown Unknown Unknown
spaghetti 0000000000416064 MAIN__ 981 spag.f
spaghetti 0000000000402CC2 Unknown Unknown Unknown
libc-2.31.so<http://libc-2.31.so> 000014E9D27340B3 __libc_start_main Unknown Unknown
spaghetti 0000000000402BAA Unknown Unknown Unknown
4.0u 0.4s 0:05.19 87.0% 0+0k 0+151944io 0pf+0w
error: command /home/physics/Software/WIEN2k_19.1/spaghetti spaghetti.def failed
Eigen values in case.scf1 are as follows:
EIGENVALUES ARE:
:EIG00001: -3.7787746 -3.7765350 -3.7753461 -1.4394468 -1.4387227
:EIG00006: -1.0252451 -1.0240041 -0.9997122 -0.9778265 -0.9729350
:EIG00011: -0.9640028 -0.9625756 -0.9613185 -0.9609761 -0.9099034
:EIG00016: -0.8998320 -0.8942504 -0.8931140 -0.6039024 -0.6013824
:EIG00021: -0.5928381 -0.5888846 -0.4276776 -0.4243288 -0.3126743
:EIG00026: -0.3080699 -0.3074717 -0.2996646 -0.2833159 -0.1752575
:EIG00031: -0.1616702 -0.1583188 -0.1509821 -0.1246382 -0.1199649
:EIG00036: -0.0910994 -0.0876518 -0.0808426 -0.0729167 -0.0656198
:EIG00041: -0.0588448 -0.0576500 -0.0525963 -0.0483791 -0.0444173
:EIG00046: -0.0344578 0.0133334 0.0208164 0.0248403 0.0479759
:EIG00051: 0.0948517 0.3675589 0.5006309 0.6177548 0.6326962
:EIG00056: 0.6449323 0.6555022 0.6592526 0.6955390 0.7217258
:EIG00061: 0.7243074 0.7372671 0.7563633 0.7624893 0.7739918
:EIG00066: 0.7860975 0.8132664 0.8282366 0.8362400 0.8415626
:EIG00071: 0.8647379 0.8751578 0.8862926 0.8954735 0.9090638
:EIG00076: 0.9191952 0.9204101 0.9359304 0.9416121 0.9571522
:EIG00081: 0.9741794 0.9983604 1.0078562 1.0093253 1.0265816
:EIG00086: 1.0390335 1.0506727 1.0645963 1.0934705 1.1066305
:EIG00091: 1.1306524 1.1382766 1.1444319 1.1666473 1.1700440
:EIG00096: 1.1820122 1.1939726 1.2063559 1.2258534 1.2315454
:EIG00101: 1.2445960 1.2490406 1.2577682 1.2705233 1.2837180
:EIG00106: 1.3023391 1.3221017 1.3274206 1.3342940 1.3373579
:EIG00111: 1.3536695 1.3751830 1.3951010 1.4001462 1.4111747
:EIG00116: 1.4391358 1.4516210 1.4580651 1.4892835 1.5021435
:EIG00121: 1.5064225 1.5310232 1.5410911 1.5502234 1.5704916
:EIG00126: 1.5759766
********************************************************
:KPT : NUMBER OF K-POINTS: 4410
Kindly help.
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