Re: [Wien] spaghetti.def failed

2021-10-26 Thread Fecher, Gerhard 
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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peeyush 
Kumar Kamlesh [peeyush.physik@gmail.com]
Gesendet: Dienstag, 26. Oktober 2021 13:25
An: wien-requ...@zeus.theochem.tuwien.ac.at; wien@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  PCRoutineLineSource
spaghetti  0041FF83  Unknown   Unknown  Unknown
libpthread-2.31.s  14E9D2E553C0  Unknown   Unknown  Unknown
libiomp5.so14E9D2A307DB  Unknown   Unknown  Unknown
libiomp5.so14E9D2A305E4  Unknown   Unknown  Unknown
libiomp5.so14E9D2A324C5  Unknown   Unknown  Unknown
libiomp5.so14E9D2A33764  Unknown   Unknown  Unknown
libiomp5.so14E9D2A2811B  Unknown   Unknown  Unknown
libiomp5.so14E9D2A28007  Unknown   Unknown  Unknown
libiomp5.so14E9D2A27D52  Unknown   Unknown  Unknown
libiomp5.so14E9D2A2854D  Unknown   Unknown  Unknown
libiomp5.so14E9D29B1D61  Unknown   Unknown  Unknown
ld-2.31.so 14E9D2E8CF7D  Unknown   
Unknown  Unknown
libc-2.31.so   14E9D2756A27  Unknown   
Unknown  Unknown
libc-2.31.so   14E9D2756BE0  on_exit   
Unknown  Unknown
spaghetti  00439074  Unknown   Unknown  Unknown
spaghetti  00416064  MAIN__981  spag.f
spaghetti  00402CC2  Unknown   Unknown  Unknown
libc-2.31.so   14E9D27340B3  __libc_start_main 
Unknown  Unknown
spaghetti  00402BAA  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:
:EIG1:  -3.7787746   -3.7765350   -3.7753461   -1.4394468   -1.4387227
:EIG6:  -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   -0.546   -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:  -0.03445780.0140.02081640.02484030.0479759

:EIG00051:   0.09485170.36755890.50063090.61775480.6326962
:EIG00056:   0.64493230.65550220.65925260.69553900.7217258
:EIG00061:   0.72430740.73726710.75636330.76248930.7739918
:EIG00066:   0.78609750.81326640.82823660.83624000.8415626
:EIG00071:   0.86473790.87515780.88629260.89547350.9090638
:EIG00076:   0.91919520.92041010.93593040.94161210.9571522
:EIG00081:   0.97417940.99836041.00785621.00932531.0265816
:EIG00086:   1.03903351.05067271.06459631.09347051.1066305
:EIG00091:   1.13065241.13827661.14443191.16664731.1700440
:EIG00096:   1.18201221.19397261.20635591.22585341.2315454

:EIG00101:   1.24459601.24904061.25776821.27052331.2837180
:EIG00106:   1.30233911.32210171.32742061.33429401.3373579
:EIG00111:   1.35366951.37518301.39510101.40014621.4111747
:EIG00116:   1.43913581.45162101.45806511.48928351.5021435
:EIG00121:   1.50642251.53102321.54109111.55022341.5704916
:EIG00126:   1.5759766
   

:KPT   :  NUMBER OF K-POINTS:  4410

Kindly help.
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[Wien] spaghetti.def failed

2021-10-26 Thread Peeyush Kumar Kamlesh 
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  PCRoutineLineSource

spaghetti  0041FF83  Unknown   Unknown  Unknown
libpthread-2.31.s  14E9D2E553C0  Unknown   Unknown  Unknown
libiomp5.so14E9D2A307DB  Unknown   Unknown  Unknown
libiomp5.so14E9D2A305E4  Unknown   Unknown  Unknown
libiomp5.so14E9D2A324C5  Unknown   Unknown  Unknown
libiomp5.so14E9D2A33764  Unknown   Unknown  Unknown
libiomp5.so14E9D2A2811B  Unknown   Unknown  Unknown
libiomp5.so14E9D2A28007  Unknown   Unknown  Unknown
libiomp5.so14E9D2A27D52  Unknown   Unknown  Unknown
libiomp5.so14E9D2A2854D  Unknown   Unknown  Unknown
libiomp5.so14E9D29B1D61  Unknown   Unknown  Unknown
ld-2.31.so 14E9D2E8CF7D  Unknown   Unknown  Unknown
libc-2.31.so   14E9D2756A27  Unknown   Unknown  Unknown
libc-2.31.so   14E9D2756BE0  on_exit   Unknown  Unknown
spaghetti  00439074  Unknown   Unknown  Unknown
spaghetti  00416064  MAIN__981  spag.f
spaghetti  00402CC2  Unknown   Unknown  Unknown
libc-2.31.so   14E9D27340B3  __libc_start_main Unknown  Unknown
spaghetti  00402BAA  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:
:EIG1:  -3.7787746   -3.7765350   -3.7753461   -1.4394468
-1.4387227
:EIG6:  -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   -0.546   -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:  -0.03445780.0140.02081640.0248403
 0.0479759

:EIG00051:   0.09485170.36755890.50063090.6177548
 0.6326962
:EIG00056:   0.64493230.65550220.65925260.6955390
 0.7217258
:EIG00061:   0.72430740.73726710.75636330.7624893
 0.7739918
:EIG00066:   0.78609750.81326640.82823660.8362400
 0.8415626
:EIG00071:   0.86473790.87515780.88629260.8954735
 0.9090638
:EIG00076:   0.91919520.92041010.93593040.9416121
 0.9571522
:EIG00081:   0.97417940.99836041.00785621.0093253
 1.0265816
:EIG00086:   1.03903351.05067271.06459631.0934705
 1.1066305
:EIG00091:   1.13065241.13827661.14443191.1666473
 1.1700440
:EIG00096:   1.18201221.19397261.20635591.2258534
 1.2315454

:EIG00101:   1.24459601.24904061.25776821.2705233
 1.2837180
:EIG00106:   1.30233911.32210171.32742061.3342940
 1.3373579
:EIG00111:   1.35366951.37518301.39510101.4001462
 1.4111747
:EIG00116:   1.43913581.45162101.45806511.4892835
 1.5021435
:EIG00121:   1.50642251.53102321.54109111.5502234
 1.5704916
:EIG00126:   1.5759766
   

:KPT   :  NUMBER OF K-POINTS:  4410

Kindly help.
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