[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
>
>
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