Checkout your case.in2c file. It must contain TOT or FOR, but it looks
you just have FER
Am 13.05.2016 um 18:53 schrieb saurabh samant:
Dear WIEN2k users
I have done a GGA+U+SO calculation. After its convergence, calculated
dos followed by bandstructure successfully. Sir, after that I again
tried to calculate dos after bandstructure. For that I have done *x
kgen* followed by *runsp_lapw -orb -so -p -NI* but I got the following
error:
[saurabh@saurabh cdcr2s4ggau]$ runsp_lapw -orb -so -p -NI
LAPW0 END
ORB END
ORB END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPWSO END
LAPWSO END
LAPWSO END
LAPW2 - FERMI; weighs written
LAPW2 - FERMI; weighs written
LAPWDM END
LAPWDM END
LAPWDM END
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 21, file
/home/saurabh/WIEN2k/cdcr2s4ggau/cdcr2s4ggau.scf2up_1
Image PC Routine Line
Source
sumpara 00000000004999AE Unknown Unknown Unknown
sumpara 0000000000498446 Unknown Unknown Unknown
sumpara 0000000000455872 Unknown Unknown Unknown
sumpara 000000000041961C Unknown Unknown Unknown
sumpara 0000000000418B3C Unknown Unknown Unknown
sumpara 0000000000425978 Unknown Unknown Unknown
sumpara 0000000000412F19 scfsum_ 126 scfsum.f
sumpara 000000000041058E MAIN__ 219
sumpara.f
sumpara 000000000040314C Unknown Unknown Unknown
libc.so.6 000000333A42169D Unknown Unknown Unknown
sumpara 0000000000403049 Unknown Unknown Unknown
CORE END
CORE END
MIXER END
in cycle 2 ETEST: 192.7057347450000000 CTEST: 5.5420564
LAPW0 END
ORB END
ORB END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPWSO END
LAPWSO END
LAPWSO END
LAPW2 - FERMI; weighs written
LAPW2 - FERMI; weighs written
LAPWDM END
LAPWDM END
LAPWDM END
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 21, file
/home/saurabh/WIEN2k/cdcr2s4ggau/cdcr2s4ggau.scf2up_1
Image PC Routine Line
Source
sumpara 00000000004999AE Unknown Unknown Unknown
sumpara 0000000000498446 Unknown Unknown Unknown
sumpara 0000000000455872 Unknown Unknown Unknown
sumpara 000000000041961C Unknown Unknown Unknown
sumpara 0000000000418B3C Unknown Unknown Unknown
sumpara 0000000000425978 Unknown Unknown Unknown
sumpara 0000000000412F19 scfsum_ 126 scfsum.f
sumpara 000000000041058E MAIN__ 219
sumpara.f
sumpara 000000000040314C Unknown Unknown Unknown
libc.so.6 000000333A42169D Unknown Unknown Unknown
sumpara 0000000000403049 Unknown Unknown Unknown
CORE END
CORE END
MIXER END
in cycle 3 ETEST: 96.3578663300000000 CTEST: 5.5429002
LAPW0 END
.
.
Plz guide for the detail steps for the stated purpose.
With Regards
Saurabh Samanta
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