[Wien] Problem in Elast output-reg.

[jaya anand]

/pipermail/wien/attachments/20110921/b4cde780/attachment.htm

[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 90.00 90.00 90.00

 ATOM-1: X=0. Y=0.2500 Z=0.2500

 MULT=12ISPLIT= 8

 ATOM-1:X= 0. Y=0.7500 Z=0.7500

 Rh1NPT=781R0=0.0001 RMT=2.4600Z: 45.0

 LOCAL ROT MATRIX:0.000 1.000 0.000

 -0.7071068 0.000 0.7071068

 0.7071068 0.000 0.7071068

 ATOM-2: X=0.5000 Y=0.2500 Z=0.2500

 MULT=12ISPLIT= 8

 ATOM-2:X= 0.5000 Y=0.7500 Z=0.7500

 2,1Top

 Rh2NPT=781R0=0.0001 RMT=2.4600Z: 45.0

 LOCAL ROT MATRIX:0.000 1.000 0.000

 -0.7071068 0.000 0.7071068

 0.7071068 0.000 0.7071068

 ATOM3: X=0. Y=0. Z=0.

 MULT= 1ISPLIT= 2

 Nb3NPT=781R0=0.0001 RMT=2.4600Z: 41.0

 LOCAL ROT MATRIX:1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000

 ATOM-4: X=0.5000 Y=0. Z=0.

 MULT= 3ISPLIT= 2

 ATOM-4:X= 0. Y=0.5000 Z=0.

 ATOM-4:X= 0. Y=0. Z=0.5000

 Ti4NPT=781R0=0.0001 RMT=2.4600Z: 22.0

 LOCAL ROT MATRIX:0.000 0.000 1.000

 0.000 1.000 0.000

 -1.000 0.000 0.000

 ATOM-5: X=0.5000 Y=0.5000 Z=0.

 MULT= 3ISPLIT= 2

 ATOM-5:X= 0. Y=0.5000 Z=0.5000

 ATOM-5:X= 0.5000 Y=0. Z=0.5000

 Ti5NPT=781R0=0.0001 RMT=2.4600Z: 22.0

 LOCAL ROT MATRIX:1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000

 ATOM6: X=0.5000 Y=0.5000 Z=0.5000

 MULT= 1ISPLIT= 2

 62,113%

 MULT= 1ISPLIT= 2

 Ti6NPT=781R0=0.0001 RMT=2.4600Z: 22.0

 LOCAL ROT MATRIX:1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000

 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 filesY 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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-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at 

[Wien] PhD position in Vienna

[Peter Blaha]

There is an open PhD position (for 3 years) in our group within the

TU Vienna Doctorate School on Catalysis Materials and Technology

Please see the attached pdf file.



   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
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[Wien] Tetra NaN problem solved

[Parker, David S.]

Dear All: The instructions below were helpful in solving a problem
With tetra producing some DOS and partial DOS values as 'NaN' despite the lack
Of an 'NaN' in the corresponding case.qtl file.  To fix just add the flag 
(-fp-model precise) below at the end
Of this line in the tetra Makefile, i.e.

FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-fp-model precise

Note that the other optimization flags may vary depending upon your compiler, 
arthitecture, etc.

And then compile using make as usual.

Good luck - David Parker






Dear colleagues,
when using tetra (WIEN2k 9.1), compiled with the Intel Fortran compiler
11.0, occasionally the calculation of DOS and partial DOSs results in
'NaN' for single energy values. This is a matter of numerical precision.
When compiling tetra with the option:
-fp-model precise
, which disables optimization that can change the result of
floating-point calculations, the problem wasn't observed up to now.
The effect of this compiler option on the performance of the program
seems to be marginal.

Best regards

Ulrich Wedig

--
-
Dr. Ulrich Wedig  Tel. 0711/6891535
Max-Planck-Institut fuer Festkoerperforschung FAX  0711/6891502
Heisenbergstr. 1
70569 Stuttgart   U.Wedig at fkf.mpg.de
-