[Wien] problem in struct2xyz converter

[Dr. K. C. Bhamu]

Dear Gavin
Previously, I was tryied "x struct2xyz case.struct" and "struct2xyz
case.struct" but I got the same error that  I mentioned in my previous
email.

Now, I tried the same command as you used but now getting similar/same
error.

Please have alook:

kcbhamu at Lenovo-B570:~/xyz$ *ls*
*case.struct*
kcbhamu at Lenovo-B570:~/xyz$ x struct2xyz
forrtl: severe (24): end-of-file during read, unit 20, file
/home/kcbhamu/xyz/xyz.struct
Image              PC                Routine            Line        Source

struct2xyz         0000000000408AD7  Unknown               Unknown  Unknown
struct2xyz         00000000004220B3  Unknown               Unknown  Unknown
struct2xyz         0000000000403FAD  readstruct_                13
 readstruct.f
struct2xyz         0000000000402E12  MAIN__                     31
 struct2xyz.f
struct2xyz         0000000000402A4E  Unknown               Unknown  Unknown
*libc.so.6*          00002BA2EBCE2830  Unknown               Unknown
 Unknown
struct2xyz         0000000000402949  Unknown               Unknown  Unknown
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
error: command   /home/kcbhamu/Wien2k_16/struct2xyz struct2xyz.def   failed
kcbhamu at Lenovo-B570:~/xyz$

I shall mention that similar error also occuring when I use struct2cif.

Sincerely
Bhamu


On Fri, Feb 17, 2017 at 6:21 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> I tried the case.struct file that you sent and followed the advice in the
> post at the link you sent. However, I'm not seeing the error that you
> report:
>
> username at computername:~/wiendata/case$ cat $WIENROOT/WIEN2k_VERSION
> WIEN2k_16.1 (Release 12/12/2016)
> username at computername:~/wiendata/case$ ls
> case.struct
> username at computername:~/wiendata/case$ x struct2xyz
>  Enter the unitcell-repetitions (like 0x0x0 or 1x1x1)
>  NX NY NZ=
> 1 1 1
> struct2xyz END
> 0.0u 0.0s 0:02.28 0.0% 0+0k 0+16io 0pf+0w
> username at computername:~/wiendata/case$ ls -l case.xyz
> -rw-rw-r-- 1 username username 3088 Feb 16 17:40 case.xyz
>
> On 2/16/2017 2:17 PM, Dr. K. C. Bhamu wrote:
>
>> Dear Wien2k Users
>>
>> I am trying to convert my struct file into xyz format but I am getting
>> below error:
>>
>> forrtl: severe (66): output statement overflows record, unit -5, file
>> Internal Formatted Write
>> Image              PC                Routine  Line        Source
>> struct2xyz         0000000000408AD7  Unknown   Unknown  Unknown
>> struct2xyz         00000000004301BA  Unknown   Unknown  Unknown
>> struct2xyz         000000000042E4AA  Unknown   Unknown  Unknown
>> struct2xyz         0000000000402DE8  MAIN__       69  struct2xyz.f
>> struct2xyz         0000000000402A4E  Unknown   Unknown  Unknown
>> libc.so.6          00002B199E5B3830  Unknown   Unknown  Unknown
>> struct2xyz         0000000000402949  Unknown   Unknown  Unknown
>>
>> I went through mailing list and there is only one thread:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06332.html
>>  which could not solve my problem.
>>
>> My complier is MKL+ifort on ubuntu Laptop with Wien2k_16.1 code.
>>
>> The struct file is attached here.
>>
>> The struct2xyz.f file is kept at the end of this email.
>>
>> Please suggest me how to solve this problem.
>>
>> Sincerely
>> Bhamu
>>
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