[Wien] GGA+U: cannot apply for different orbitals of the same atom

[Yurko Natanzon]

Dear Dr Hong Jiang,
Thank you for your reply. I've tried the most recent Wien2k_09
version, and the error seems to have been disappeared.

with kind regards,
Yurko

2009/2/27 Hong Jiang <jiang at fhi-berlin.mpg.de>:
> Which version of wien2k are you using? There was a bug in old versions
> when using LDA+U for two orbitals on the same atom that is related to
> the format of dmat files, but I think it is already corrected in the
> more recent versions.
>
> Yurko Natanzon wrote:
>> Dear wien2k users and developers,
>> It seems to me that it is impossible to apply orbital dependent
>> potential to several orbitals of the same atom. For example, when I
>> try to use LDA+U for p and d orbitals of Y in YH3, I get an error in
>> the second SCF cycle:
>>
>> orb                08049521  Unknown               Unknown  Unknown
>> libc.so.6          006E36E5  Unknown               Unknown  Unknown
>> orb                08049616  Unknown               Unknown  Unknown
>> orb                08049B1A  MAIN__                    103  main.f
>> orb                0805017D  init_                     301  init.f
>> orb                0806D759  Unknown               Unknown  Unknown
>> orb                0805C786  Unknown               Unknown  Unknown
>> orb                0807FF03  Unknown               Unknown  Unknown
>> orb                080A8BF5  Unknown               Unknown  Unknown
>> orb                080AA45C  Unknown               Unknown  Unknown
>> Image              PC        Routine            Line        Source
>> forrtl: severe (59): list-directed I/O syntax error, unit 10, file
>> /home/natanzon/wien2k/jobs/yh3/yh3cub/yh3cub.dmatup
>>
>> Here go my case.inorb and case.indm:
>> --------case.inorb-------------
>>   1  1  0                     nmod, natorb, ipr
>> PRATT  1.0                    BROYD/PRATT, mixing
>>   1 2 1 2                      iatom nlorb, lorb
>>   1                              nsic 0..AFM, 1..SIC, 2..HFM
>>    0.66 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
>>    0.66 0.00        U J
>> ---------case.indm-----------
>> -9.                      Emin cutoff energy
>>  1                       number of atoms for which density matrix is calculated
>>  1  2  1  2       index of 1st atom, number of L's, L1
>>  0 0           r-index, (l,s)index
>> -------------------------------
>>
>> My density matrix file case.dmatup at the time the calculation stops
>> looks like this:
>>    1 atom density matrix
>>     1  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system
>>   0.91150648E+00 -0.12997954E-19    0.65504433E-19  0.70019184E-19
>>  -0.10842022E-18 -0.72282351E-19
>>   0.71150768E-19  0.12874901E-18    0.91150648E+00  0.00000000E+00
>>  -0.71150768E-19  0.12874901E-18
>>  -0.10842022E-18  0.72282351E-19   -0.65504433E-19  0.70019184E-19
>>   0.91150648E+00  0.12997954E-19
>>     1 atom density matrix
>>     2  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system
>>   0.28888778E-01 -0.12184339E-18   -0.89785492E-19  0.22022857E-19
>>  -0.35236571E-18 -0.20328791E-18   -0.79734255E-18  0.62793596E-18
>>  -0.58344091E-02 -0.15946785E-17
>>  -0.20328791E-18 -0.18888835E-18    0.34723187E-01  0.31422559E-18
>>   0.52988973E-18  0.22565487E-20    0.54210109E-19  0.38398386E-18
>>   0.61438344E-18 -0.66859355E-18
>>  -0.23039296E-18 -0.14907780E-18    0.48372643E-18 -0.14455808E-18
>>   0.23054369E-01  0.00000000E+00   -0.48372643E-18 -0.14455808E-18
>>  -0.23039296E-18  0.14907780E-18
>>  -0.61438344E-18 -0.66859355E-18    0.54210109E-19 -0.38398386E-18
>>  -0.52988973E-18  0.22565487E-20    0.34723187E-01 -0.31422559E-18
>>   0.20328791E-18 -0.18888835E-18
>>  -0.58344091E-02  0.15946785E-17    0.79734255E-18  0.62793596E-18
>>  -0.35236571E-18  0.20328791E-18    0.89785492E-19  0.22022857E-19
>>   0.28888778E-01  0.12184339E-18
>>
>> Any suggestions will be appreciated.
>>
>>
>> --
>> Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
>> PhD student
>> Department for Structural Research (NZ31)
>> Henryk Niewodniczański Institute of Nuclear Physics
>> Polish Academy of Sciences
>> ul. Radzikowskiego 152,
>> 31-342 Krakow, Poland
>> E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
>> _______________________________________________
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>>
>
>
> --
> -------------------------------------------------------------------------
>  Dr Hong Jiang
>  Theory Department               + Phone: ++49-30-8413 4833
>  Fritz-Haber-Institut der MPG    + Fax: ++49-30-8413 4701
>  Faradayweg 4-6                  + E-mail: jiang at fhi-Berlin.mpg.de
>  D-14195 Berlin,German           + Homepage: w3.rz-berlin.mpg.de/~jiang
>
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>



-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD student
Department for Structural Research (NZ31)
Henryk Niewodniczański Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krakow, Poland
E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com