[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:
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====================================
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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