<div dir="ltr">Dear Wien2k Users<div><br></div><div>I am trying to convert my struct file into xyz format but I am getting below error:</div><div><br></div><div><div>forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write</div><div>Image PC Routine Line Source </div><div>struct2xyz 0000000000408AD7 Unknown Unknown Unknown</div><div>struct2xyz 00000000004301BA Unknown Unknown Unknown</div><div>struct2xyz 000000000042E4AA Unknown Unknown Unknown</div><div>struct2xyz 0000000000402DE8 MAIN__ 69 struct2xyz.f</div><div>struct2xyz 0000000000402A4E Unknown Unknown Unknown</div><div>libc.so.6 00002B199E5B3830 Unknown Unknown Unknown</div><div>struct2xyz 0000000000402949 Unknown Unknown Unknown</div><div><br></div><div>I went through mailing list and there is only one thread: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06332.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06332.html</a> which could not solve my problem.</div><div><br></div><div>My complier is MKL+ifort on ubuntu Laptop with Wien2k_16.1 code.</div><div><br></div><div>The struct file is attached here.</div><div><br></div><div>The struct2xyz.f file is kept at the end of this email.</div><div><br></div><div>Please suggest me how to solve this problem.</div><div><br></div><div>Sincerely</div><div>Bhamu</div><div><div class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><br></div><div dir="ltr"><br></div><div>struct2zyz.f</div><div><div> Program struct2xyz</div><div>! Write a cif using code from constrain</div><div>!</div><div>! Version 1.1, May 2009</div><div>! L. D. Marks, Northwestern University</div><div>!</div><div> use struct</div><div> use symetr</div><div> implicit real*8 (a-h,o-z)</div><div>!</div><div>! Main program</div><div> real*8,allocatable ::vec(:)</div><div> character*80 fname,ename</div><div> character*11 status,form</div><div> character*67 ERRMSG</div><div> character*7 SG</div><div>!</div><div>! Standard Open Files</div><div> call gtfnam(fname,ename)</div><div> CALL ERRFLG(Ename,'Error in struct2xyz')</div><div> OPEN (1,FILE=fname,STATUS='OLD',ERR=910)</div><div>8000 CONTINUE</div><div> READ (1,*,END=8001,ERR=960) IUNIT,FNAME,STATUS,FORM,IRECL</div><div> OPEN (IUNIT,FILE=FNAME,STATUS=STATUS,FORM=FORM,ERR=920)</div><div> GOTO 8000</div><div>8001 continue</div><div>!</div><div> dohess =.false.</div><div>!</div><div>!.....READ STRUCT</div><div> call readstruct(SG, ISG)</div><div> allocate (vec(3*nat) )</div><div> heigen=0</div><div>!.....WRITE XYZ</div><div> t=1.0</div><div> nx=1</div><div> ny=1</div><div> nz=1</div><div>print*,'Enter the unitcell-repetitions (like 0x0x0 or 1x1x1)'</div><div>print*,'NX NY NZ='</div><div>read(*,*) NX,NY,NZ</div><div> call writexyz(vec,t,'Wien2k_Data')</div><div> deallocate (vec)</div><div>!</div><div> CALL errclr(ename)</div><div> stop 'struct2xyz END'</div><div><br></div><div>910 INFO = 1</div><div>!</div><div>! def could'nt be opened</div><div>!</div><div> WRITE (ERRMSG,9000) FNAME</div><div> CALL OUTERR('struct2xyz',ERRMSG)</div><div> GOTO 999</div><div><br></div><div>920 INFO = 2</div><div>!</div><div>! file FNAME couldn''t be opened</div><div>!</div><div> WRITE (ERRMSG,9010) IUNIT</div><div> CALL OUTERR('struct2xyz',ERRMSG)</div><div> WRITE (ERRMSG,9020) FNAME</div><div> CALL OUTERR('struct2xyz',ERRMSG)</div><div> WRITE (ERRMSG,9030) STATUS, FORM</div><div> CALL OUTERR('struct2xyz',ERRMSG)</div><div> GOTO 999</div><div>960 INFO = 7</div><div>! Error reading file </div><div> WRITE (ERRMSG,9040) FNAME</div><div> CALL OUTERR('struct2xyz',ERRMSG)</div><div> GOTO 999</div><div><br></div><div>999 STOP 'struct2xyz - Error. Check file struct2xyz.error.'</div><div><br></div><div>9000 FORMAT('can''t open definition file ',A40)</div><div>9010 FORMAT('can''t open unit: ',I2)</div><div>9020 FORMAT(' filename: ',A50)</div><div>9030 FORMAT(' status: ',A,' form: ',A)</div><div>9040 FORMAT('Error reading filename ',a)</div><div> end</div></div><div><br></div></div></div></div></div></div></div>
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