[Wien] error in GGA+U calculation for 2D structure

[vishal jain]

After adding natorb=6 in orb file still shows same error.
  1  6  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  5 1 2                          iatom nlorb, lorb
  6 1 2                          iatom nlorb, lorb
  7 1 2                          iatom nlorb, lorb
  8 1 2                          iatom nlorb, lorb
  9 1 2                          iatom nlorb, lorb
 10 1 2                          iatom nlorb, lorb
  10                              nsic 0..AMF, 1..SIC, 2..HFM
   0.257 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.257 0.00        U J
   0.257 0.00        U J
   0.257 0.00        U J
   0.132 0.00        U J
   0.132 0.00        U J
>   stop error

lapw1c             0000000000403F79  Unknown               Unknown  Unknown
libc.so.6          00002B0D2A9CEEC5  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.


On Wed, Jun 17, 2015 at 10:08 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> It looks like natorb in the inorb file should be 6, but it is 2.
>
>
> On 6/16/2015 10:24 PM, vishal jain wrote:
>
>> 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.
>>
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