[Wien] input conversion error in QTL calculation

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Feb 18 08:00:39 CET 2008


This problem comes form from some "QTL-B" values at high energies for
some unoccupied states (thus it does NOT affect the scf-cycle).

Check out the help033 file and look for "****". It will tell you for
which eigenvalue, which atom and which "l"-value the problem appears.

You can then either reduce EMAX (in1 last line) or adjust the
corresponding energy parameters (eventually you need a lo at high
energies,...)


明文美 schrieb:
> Dear Wien2K users,
>  
>     after I successfully finished the spin-polarization scf calculation 
> of NaCuPO4, I want to move onto its Dos calculation.
> 
> but when I typed in commamds: x lapw2 -c qtl -up -p , some error as the 
> followings appeared:
>     
> [phymwm at alpha0 NaCuPO4_fm]$ forrtl: severe (64): input conversion error, 
> unit 1003, file /pub/phymwm/opt_work/NaCuPO4_fm/./NaCuPO4_fm.helpup033
> Image              PC                Routine            Line        
> Source            
> lapw2c         &nbs! p;   0000000000893E5B  Unknown               
> Unknown  Unknown
> lapw2c             000000000089233A  Unknown               Unknown  Unknown
> lapw2c             0000000000867D36  Unknown               Unknown  Unknown
> lapw2c             0000000000838D9C  Unknown               Unknown  Unknown
> lapw2c             00000000008389EC  Unknown           &! nbsp;   
> Unknown  Unknown
> lapw2c   &nb sp;         000000000084E73D  Unknown               
> Unknown  Unknown
> lapw2c             0000000000456BFF  Unknown               Unknown  Unknown
> lapw2c             00000000004486FE  Unknown               Unknown  Unknown
> lapw2c             0000000000451B95  Unknown               Unknown  Unknown
> lapw2c             000000000040996A  Unknown     &! nbsp;         
> Unknown  Unknown
> libc.so.6          0000003A9261C3FB  Unknown               Unknown  Unknown
> lapw2c             00000000004098AA  Unknown               Unknown  Unknown
> 
> Furthermore, I checked that those NaCuPO4_fm.helpup$i files already 
> existed.Also I did't find any item in previous mailing-list questions
>  
> attached below is the corresponding NaCuPO4.struct file :
>    NaCuPO4                  !            &nbs 
> p;                                         
> P   LATTICE,NONEQUIV.ATOMS:  
> 719_P212121                                      
> MODE OF CALC=RELA 
> unit=bohr                                                   
>  18.346413  9.080516 13.542539 90.000000 90.000000 90.000000      &nbs! 
> p;           
> ATOM  -1: X=0.68762000 Y=0.01855000 Z=0.23173000
>           MULT= 4          ISPLIT= 8
>       -1: X=0.81238000 Y=0.98145000 Z=0.73173000
>       -1: X=0.18762000 Y=0.48145000 Z=0.76827000
>       -1: X=0.31238000 Y=0.51855000 Z=0.26827000
> Na1        NPT=  781  R0=0.00010000 RMT=   2.27      Z: 
> 11.0                  
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>    &nb! sp;           & nbsp;     0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.54163500 Y=0.49751000 Z=0.94537700
>           MULT= 4          ISPLIT= 8
>       -2: X=0.95836500 Y=0.50249000 Z=0.44537700
>       -2: X=0.04163500 Y=0.00249000 Z=0.05462300
>       -2: X=0.45836500 Y=0.99751000 Z=0.55462300
> Cu2        NPT=  781  R0=0.00010000 RMT=   1.90      Z: 
> 29.0                  
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>      &n! bsp;               0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.63491000 Y=0.56252000 Z=0.52722000
>           MULT= 4          ISPLIT= 8
>       -3: X=0.86509000 Y=0.43748000 Z=0.02722000
>       -3: X=0.13491000 Y=0.93748000 Z=0.47278000
>       -3: X=0.36509000 Y=0.06252000 Z=0.97278000
> P 3        NPT=  781  R0=0.00010000 RMT=   1.43      Z: 
> 15.0                  
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.000! 0000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -4: X=0.77944000 Y=0.65778000 Z=0.47646000
>           MULT= 4          ISPLIT= 8
>       -4: X=0.72056000 Y=0.34222000 Z=0.97646000
>       -4: X=0.27944000 Y=0.84222000 Z=0.52354000
>       -4: X=0.22056000 Y=0.15778000 Z=0.02354000
> O 4        NPT=  781  R0=0.00010000 RMT=   1.43      Z:  
> 8.0                  
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1! .0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -5: X=0.53354000 Y=0.70607000 Z=0.39355000
>           MULT= 4          ISPLIT= 8
>       -5: X=0.96646000 Y=0.29393000 Z=0.89355000
>       -5: X=0.03354000 Y=0.79393000 Z=0.60645000
>       -5: X=0.46646000 Y=0.20607000 Z=0.10645000
> O 5        NPT=  781  R0=0.00010000 RMT=   1.43      Z:  
> 8.0                  
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>            &! nbsp;         0.0000000 1.0000 000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -6: X=0.60214000 Y=0.69187000 Z=0.72025000
>           MULT= 4          ISPLIT= 8
>       -6: X=0.89786000 Y=0.30813000 Z=0.22025000
>       -6: X=0.10214000 Y=0.80813000 Z=0.27975000
>       -6: X=0.39786000 Y=0.19187000 Z=0.77975000
> O 6        NPT=  781  R0=0.00010000 RMT=   1.43      Z:  
> 8.0                  
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>             &! nbsp;        0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -7: X=0.62284000 Y=0.24448000 Z=0.52455000
>           MULT= 4          ISPLIT= 8
>       -7: X=0.87716000 Y=0.75552000 Z=0.02455000
>       -7: X=0.12284000 Y=0.25552000 Z=0.47545000
>       -7: X=0.37716000 Y=0.74448000 Z=0.97545000
> O 7        NPT=  781  R0=0.00010000 RMT=   1.43      Z:  
> 8.0                  
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>  &n! bsp;                    0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    4      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        1
> -1 0 0 0.50000000
>  0-1 0 0.00000000
>  0 0 1 0.50000000
>        2
> -1 0 0 0.00000000
>  0 1 0 0.50000000
>  0 0-1 0.50000000
>        3
>  1 0 0 0.50000000
>  0-1 0 0.50000000
>  0 0-1 0.00000000
>        4
>  
> Any suggestion is greatly appreciated, and thanks for your help in advance!
>  
> Best regards.
>  
> Ming Wenmei
> 
> 
>     ------------------------------------------------------------------------
>     轻松把Hotmail下载到本地,试试 Windows Live Mail。 立即尝试!
>     <http://get.live.com/wl/all> 
> 
> 
> ------------------------------------------------------------------------
> Windows Live Writer,支持离线撰写博客内容,随时随地想写就写。 立即使用! 
> <http://get.live.cn/product/writer.html>
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


More information about the Wien mailing list