[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
-

[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] Problem in Elast output-reg.

[jaya anand]

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] 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 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 )
>
> 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 )
>
> 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 )
>
> 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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