[Wien] Error while adding SO after mbj

[saurabh samant]

Dear Gavin Abo & WIEN2k users
This is to further inform you that when I am using terminal for
initializing SO in the PBE-SO-mbj calculation, everything is fine. But
as soon as I use w2web for initialing SO keeping all the process and
order the same, while running mbj SCF I get the following error:

[saurabh at saurabh ni]$ runsp_lapw -i 80
 LAPW0 END
forrtl: severe (64): input conversion error, unit 11, file
/home/saurabh/WIEN2k/ni/ni.r2v
Image              PC                Routine            Line
Source
lapw0              0000000000541EFE  Unknown               Unknown  Unknown
lapw0              0000000000540996  Unknown               Unknown  Unknown
lapw0              00000000004F03E2  Unknown               Unknown  Unknown
lapw0              00000000004B2ACC  Unknown               Unknown  Unknown
lapw0              00000000004B1FEC  Unknown               Unknown  Unknown
lapw0              00000000004CF9ED  Unknown               Unknown  Unknown
lapw0              00000000004CD2B8  Unknown               Unknown  Unknown
lapw0              000000000045AF30  MAIN__                   1831  lapw0.F
lapw0              0000000000403A6C  Unknown               Unknown  Unknown
libc.so.6          00000034A2E2169D  Unknown               Unknown  Unknown
lapw0              0000000000403969  Unknown               Unknown  Unknown

>   stop error
[saurabh at saurabh ni]$

I also got an "error in lapw0" error in lapw.0 file.
Plz confirm if anyone is getting the same error using WIEN2k 13.1
version otherwise help me to solve the problem.

Thanking you,
Saurabh Samanta



On 10/7/13, saurabh samant <saurabhsamant9 at gmail.com> wrote:
> Dear Gavin Abo
>
> It worked as you suggested. Thanks for your information.
>
> With regards
> Saurabh Samant
>
> On 10/6/13, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>> It looks like others did SO, then mBJ to get around this error:
>>
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016255.html
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016302.html
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016365.html
>>
>> On 10/6/2013 7:47 AM, saurabh samant wrote:
>>> Dear WIEN2k authors and users,
>>>
>>> I did a spin-polarized mbj test calculation of Ni (initialization as
>>> in UG) which ran successfully. But when I tried to add spin-orbit
>>> ineraction after mbj run the following error occurs:-
>>>
>>> [saurabh at saurabh ni]$ initso_lapw
>>>
>>> The file ni.in2c has been generated automatically
>>>
>>> ---->Please select the direction of the moment ( h k l )
>>>                 (For R-lattice in R coordinates)(default 0 0 1):
>>> atom 1 is Ni
>>>
>>> Select  atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without
>>> blanks)
>>> for which you would NOT like to add SO interaction
>>>   (default none, just press "enter" ):
>>>
>>> For large spin orbit effects it might be necessary to include many more
>>> eigenstates from lapw1 by increasing EMAX in case.in1(c).
>>>
>>> ---->Please enter EMAX(default 5.0 Ryd):
>>>
>>> The radial basis set for heavy atoms with p-semicore states is very
>>> limited. One can improve this by adding RLOs. Note: you MUST NOT add
>>> RLOs for atoms like oxygen,.... therefore the default is set to NONE
>>> ---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c
>>> p-Energy parameters for Ni atom is :
>>>   1    0.30      0.000 CONT 1
>>>   1   -4.96      0.001 STOP 1
>>>
>>> Would you like to add RLO? (Y/n)y
>>>   Check the generated ni.inso file (RLOs,...)
>>>   Check the generated ni.in1 file (Emax at the bottom of the file)
>>>
>>> In spinpolarized case SO may reduce symmetry.
>>>
>>> The program symmetso dedects the proper symmetry and creates new struct
>>> and
>>> input files. (Note, equivalent atoms could become inequivalent in some
>>> cases).
>>>
>>> Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
>>> 0.027u 0.005s 0:00.03 66.6%	0+0k 0+1096io 0pf+0w
>>>   A new structure for SO calculations has been created (_so).
>>>   If you commit it will create new  ni.struct, in1(c), in2c, inc,
>>>   clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous
>>>   calculations)
>>>
>>> NOTE: Files for -orb (ni.indm(c),inorb,dmatup/dn) must be adapted
>>> manually
>>> Do you want to use the new structure for SO calculations ? (y/N)y
>>>
>>>   We run KGEN to generate a new kmesh for the SO calculation:
>>>
>>> Number of Kpoint in ni.klist is : 3000
>>>
>>> ---->Please enter Number of k-points in full BZ (default: 3000):
>>>
>>>    NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of
>>> G)
>>>   length of reciprocal lattice vectors:   1.624   1.624   1.624  14.422
>>>   14.422  14.422
>>>           244  k-points generated, ndiv=          14          14
>>> 14
>>> KGEN ENDS
>>> Do you want to rerun kgen ? (y/N)n
>>> Please adapt ni.indm(c) manually and copy it to ni.indmc
>>> Please adapt ni.inorb manually
>>> For a cubic case, it is more save to start the first scf-cycle
>>> using    runsp -so -s lapw1 (to avoid EFG-MATRIX IST DIE NULLMATRIX
>>> error)
>>>
>>> Spinorbit is now ready to run.
>>> [saurabh at saurabh ni]$ runsp_lapw -so
>>>   LAPW0 END
>>>             0  LAPW0-Error. Check file lapw0.error and case.output0*.
>>> LAPW0 - Error. Check file lapw0.error.
>>>
>>>>    stop error
>>> [saurabh at saurabh ni]$
>>>
>>> The lapw0.error file is :
>>>
>>> Error in LAPW0
>>>   'LAPW0' - case.grr file not present, which is requred for mBJ
>>>
>>> ni.grr has only:
>>>
>>> ************************
>>>
>>> Plz help to remove the problem.
>>>
>>> Thanking you,
>>> Yours sincerely
>>> Saurabh Samant
>>
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