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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