[Wien] qtl error

[Anurag Chaudhry]

Hello Everyone,

I have WIEN2k 9.1 compiled on a MacPro (Intel 8 core) with g95 (32 bit).

I am running a calculation for a doped insulator.  The SCF runs converges properly but when I try to run qtl (towards getting a pDOS) I get a strange error which only says  

'QTL' - file open error

Std output is equally terse  --- 

calculating QTL's from parallel vectors
STOP QTL - Error

the last few lines of the output file *outputqup  are

ILOOP  3
 opening ./1x1x1.vectorup_3                                                              
 ILOOP  4
 opening ./1x1x1.vectorup_4                                                              
 NUMBER OF K-POINTS: 4
 1 526 bands
 2 528 bands
 3 529 bands
 4 530 bands
 error:1x1x1.qtlatomup_24            

the structure file has 24 non-equivalent atoms and I can see that the file size of the output files 1x1x1.qtlatomup_2 -- 1x1x1.qtlatomup_24 are identical so I am not able to understand what is causing this error.  atom 1 has 4f states so I guess the 1x1x1.qtlatomup_1 is bigger in size.

can someone please help with this issue ?

thanks and regards,
Anurag

PS:  structure file and *outputqup are attached.



      
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