Dear All, i found error during GGA+U Calculation for 2D structure of Co2CrAl/GaAs.Struct, orb and indmc files attached here. What is the needed procedure for GGA +U calculation for 2D structure? is same as bulk.
> stop error lapw1c 0000000000403F79 Unknown Unknown Unknown libc.so.6 00002B1CF5544EC5 Unknown Unknown Unknown lapw1c 000000000040406E Unknown Unknown Unknown lapw1c 00000000004421C0 MAIN__ 42 lapw1_tmp_.F lapw1c 00000000004418B1 inilpw_ 280 inilpw.f lapw1c 00000000004B1194 Unknown Unknown Unknown lapw1c 00000000004B2F91 Unknown Unknown Unknown lapw1c 0000000000484A73 Unknown Unknown Unknown Image PC Routine Line Source forrtl: severe (59): list-directed I/O syntax error, unit 7, file /home/vishal/WIEN2k/Co2CrAlGaAs111LDAU/Co2CrAlGaAs111LDAU.vorbup ORB END ORB END LAPW0 END hup: Command not found. in cycle 2 ETEST: 0 CTEST: 0 MIXER END CORE END CORE END LAPWDM END LAPWDM END LAPW2 END LAPW2 END LAPW1 END LAPW1 END LAPW0 END hup: Command not found.
Co2CrAlGaAs111GGAU.indmc
Description: Binary data
Co2CrAlGaAs111GGAU.inorb
Description: Binary data
Co2CrAlGaAs111GGAU.struct
Description: Binary data
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