[Wien] lapw2-error with wien2k_03

[mengqiu cai]

>Might be ghostbands or so. Check the help-file; does it >contain '****'
>where there should be a floating point number?

Dear Kevin:

I checked the TiO2.help032 file and it did not contain ****. Moreover, it is good when I run the same system of TiO2 using wien2k_01 and wien2k_02 version with the same TiO2.struct file. The error information is : 

LAPW0 END

 LAPW1 END

PGFIO-F-231/formatted read/unit=1002/error on data conversion.

 File name = ./TiO2.help032    formatted, sequential access   record = 1565

 In source file outp.f, at line number 181

Whether or not there are something  wrong with the original code of wien2k_03 version in itself. How can we overcome it?

Thank you in advance!

 

Cai MQ

E-mail :caimengqiu at yahoo.com.cn 

----- Original Message -----
From: "mengqiu cai" 
To: 
Sent: Thursday, June 19, 2003 9:50 AM
Subject: [Wien] [SPAM?] lapw2-error with wien2k_03


>
> Dear wien user and author:
>
> I am a wien user with Wien2k_03 version. The system is Redhet 8.0
with PGI complier. I encounter a error n lapw2 when I run the code with
TiO2 example.
>
> LAPW0 END
>
> LAPW1 END
>
> PGFIO-F-231/formatted read/unit=1002/error on data conversion.
>
> File name = ./TiO2.help032 formatted, sequential access record =
1565
>
> In source file outp.f, at line number 181
>
> Who have the same problem?
>
> Thank you in advance!
>
> your
sincerely
>
> The TiO2.struct file is generated by w2web as followed:
>
>
>
> TiO2
> P LATTICE,NONEQUIV.ATOMS: 2136_P42/mnm
> MODE OF CALC=RELA unit=bohr
> 8.682000 8.682000 8.682000 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -1: X=0.50000000 Y=0.50000000 Z=0.50000000
> Ti NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 22.0
> LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
> -0.7071068 0.7071068 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.30000000 Y=0.30000000 Z=0.00000000
> MULT= 4 ISPLIT= 8
> -2: X=0.70000000 Y=0.70000000 Z=0.00000000
> -2: X=0.20000000 Y=0.80000000 Z=0.50000000
> -2: X=0.80000000 Y=0.20000000 Z=0.50000000
> O NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068
> 0.0000000 0.7071068 0.7071068
> -1.0000000 0.0000000 0.0000000
> 16 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 1
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 2
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 0 0-1 0.0000000
> 3
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 0 0 1 0.0000000
> 4
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 5
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 0 0 1 0.0000000
> 6
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> 7
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 8
> 0 1 0 0.5000000
> -1 0 0 0.5000000
> 0 0 1 0.5000000
> 9
> 0-1 0 0.5000000
> 1 0 0 0.5000000
> 0 0-1 0.5000000
> 10
> 0-1 0 0.5000000
> 1 0 0 0.5000000
> 0 0 1 0.5000000
> 11
> -1 0 0 0.5000000
> 0 1 0 0.5000000
> 0 0-1 0.5000000
> 12
> -1 0 0 0.5000000
> 0 1 0 0.5000000
> 0 0 1 0.5000000
> 13
> 1 0 0 0.5000000
> 0-1 0 0.5000000
> 0 0-1 0.5000000
> 14
> 1 0 0 0.5000000
> 0-1 0 0.5000000
> 0 0 1 0.5000000
> 15
> 0 1 0 0.5000000
> -1 0 0 0.5000000
> 0 0-1 0.5000000
> 16
>
>
>
>
>
>
>
>
>
> ---------------------------------
> Do You Yahoo!?
> 网恋的诠释：真情还是放纵？

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---------------------------------
Do You Yahoo!?
网恋的诠释：真情还是放纵？
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