[Wien] Problem in Elast output-reg.

[Peter Blaha]

It does not help when you repeat a previous email without any changes.

You included a scrambled struct file. Nobody can help you.

Am 21.09.2011 04:35, schrieb jaya anand:
>
>
>
>
>   I am running wien2k version 10.1 on a machine of type Dell-Inspiron with
> operating system suse 10.2.
>
> - The purpose of my calculations is to get elastic constants for the cubic compound super cell .
>
> - I am running in this case Rh3Ti doped with Nb, using this input,
>
> *Input*
>
> Rh3Ti
>
> PLATTICE,NONEQUIV.ATOMS:6221_Pm-3m
>
> MODE OF CALC=RELA unit=bohr
>
> 14.557900 14.557900 14.557900 90.000000 90.000000 90.000000
>
> ATOM-1: X=0.00000000 Y=0.25000000 Z=0.25000000
>
> MULT=12ISPLIT= 8
>
> ATOM-1:X= 0.00000000 Y=0.75000000 Z=0.75000000
>
> Rh1NPT=781R0=0.00010000 RMT=2.4600Z: 45.0
>
> LOCAL ROT MATRIX:0.0000000 1.0000000 0.0000000
>
> -0.7071068 0.0000000 0.7071068
>
> 0.7071068 0.0000000 0.7071068
>
> ATOM-2: X=0.50000000 Y=0.25000000 Z=0.25000000
>
> MULT=12ISPLIT= 8
>
> ATOM-2:X= 0.50000000 Y=0.75000000 Z=0.75000000
>
> 2,1Top
>
> Rh2NPT=781R0=0.00010000 RMT=2.4600Z: 45.0
>
> LOCAL ROT MATRIX:0.0000000 1.0000000 0.0000000
>
> -0.7071068 0.0000000 0.7071068
>
> 0.7071068 0.0000000 0.7071068
>
> ATOM3: X=0.00000000 Y=0.00000000 Z=0.00000000
>
> MULT= 1ISPLIT= 2
>
> Nb3NPT=781R0=0.00010000 RMT=2.4600Z: 41.0
>
> LOCAL ROT MATRIX:1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM-4: X=0.50000000 Y=0.00000000 Z=0.00000000
>
> MULT= 3ISPLIT= 2
>
> ATOM-4:X= 0.00000000 Y=0.50000000 Z=0.00000000
>
> ATOM-4:X= 0.00000000 Y=0.00000000 Z=0.50000000
>
> Ti4NPT=781R0=0.00010000 RMT=2.4600Z: 22.0
>
> LOCAL ROT MATRIX:0.0000000 0.0000000 1.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> -1.0000000 0.0000000 0.0000000
>
> ATOM-5: X=0.50000000 Y=0.50000000 Z=0.00000000
>
> MULT= 3ISPLIT= 2
>
> ATOM-5:X= 0.00000000 Y=0.50000000 Z=0.50000000
>
> ATOM-5:X= 0.50000000 Y=0.00000000 Z=0.50000000
>
> Ti5NPT=781R0=0.00010000 RMT=2.4600Z: 22.0
>
> LOCAL ROT MATRIX:1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM6: X=0.50000000 Y=0.50000000 Z=0.50000000
>
> MULT= 1ISPLIT= 2
>
> 62,113%
>
> MULT= 1ISPLIT= 2
>
> Ti6NPT=781R0=0.00010000 RMT=2.4600Z: 22.0
>
> LOCAL ROT MATRIX:1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> and *Rmt x Kmax=7*
>
>
> ...  This is no  error shown in STDOUT during eos.job and rhomb.job and tetra.job.*But in rhomb.job,after the program got over finally it displayed the line "want to
> display all 3580 files"Y or N
> *
> - I have already tried the following things, i entered Y, then it disappeared.Then the problem arised in the result file.I couldn't link all the results in oputputs
> directory after entered ./ana_elas..The program produces suspicious output here,
>
> *Output;*
>
> eos_
>
> tetra_
>
> rhomb_
>
> Error in anaelast
>
> **********************************
>
> ******** Plotting results ********
>
> **********************************
>
> press RETURN to continue
>
> "tempor", line 4: warning: Skipping unreadable file "eos.strain"
>
> "tempor", line 4: warning: Skipping unreadable file "eos.fit"
>
> "tempor", line 4: No data in plot
>
> Do you want a hardcopy? (y/N)y
>
> Specify a filename (default is eos.ps <http://eos.ps/>)
>
> Printing hardcopy
>
> "temporp", line 6: warning: Skipping unreadable file "eos.strain"
>
> "temporp", line 6: warning: Skipping unreadable file "eos.fit"
>
> "temporp", line 6: No data in plot
>
> press RETURN to continue
>
> "tempor", line 4: warning: Skipping unreadable file "tetra.strain"
>
> "tempor", line 4: warning: Skipping unreadable file "tetra.fit"
>
> "tempor", line 4: No data in plot
>
> Do you want a hardcopy? (y/N)y
>
> Specify a filename (default is tetra.ps <http://tetra.ps/>)
>
> Printing hardcopy
>
> "temporp", line 6: warning: Skipping unreadable file "tetra.strain"
>
> "temporp", line 6: warning: Skipping unreadable file "tetra.fit"
>
> "temporp", line 6: No data in plot
>
> press RETURN to continue
>
> "tempor", line 4: warning: Skipping unreadable file "rhomb.strain"
>
> "tempor", line 4: warning: Skipping unreadable file "rhomb.fit"
>
> "tempor", line 4: No data in plot
>
> Do you want a hardcopy? (y/N)y
>
> Specify a filename (default is rhomb.ps <http://rhomb.ps/>)
>
> Printing hardcopy
>
> "temporp", line 6: warning: Skipping unreadable file "rhomb.strain"
>
> "temporp", line 6: warning: Skipping unreadable file "rhomb.fit"
>
> "temporp", line 6: No data in plot
>
> mv: No match.
>
> mv: No match.
>
> mv: No match.
>
> Have a good day...
>
> - Yes, I have browsed the archives AND READ THE USERS GUIDE and the
> FAQ pages Peter provides, but I couldn't solve my problem that way.
> Please clarify my doubt,and give the solution to link all output files in the  outputs directory.
>
> Thank you.
>
>
>
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------