[Wien] hyper fine field on different platforms

[Peter Blaha]

Check your "language" settings. write_in1 uses "awk", and depending on 
your LC_numeric variable it would either consider a "." or (for german 
systems) "," as decimal point. We need ".", which can be set with 
LC_numeric to En_us


> thank you for your response. I think I have found the source for the discrepancy. The input for both calculations is exactly the same (GGA PBE96, same K_max, k-point set, G_max...) and the commands I used for the scf cycle are:
> runsp_lapw -cc 0.01 -ec 0.01 -in1origrm *broy*runsp_lapw -cc 0.0001 -ec 0.00005 -in1new 1
> Both calculations converged very well.But I noticed a difference in the new .in1 files, please see below:
> Pentium4WFFIL        (WFPRI, SUPWF)  8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT .49572   5   0      global e-param with N other choices, napw 0    0.429     0.000 CONT 1 0   -5.921     0.002 CONT 1 1    0.566     0.000 CONT 1 1   -3.423     0.002 CONT 1 2    0.645     0.000 CONT 1 .49572   5   0      global e-param with N other choices, napw 0    0.458     0.000 CONT 1 0   -4.809     0.002 CONT 1 1    0.574     0.000 CONT 1 1   -2.589     0.000 CONT 1 2    0.621     0.000 CONT 1 .49572   5   0      global e-param with N other choices, napw 0    0.413     0.000 CONT 1 0    0.088     0.000 CONT 1 1    0.473     0.000 CONT 1 1   -5.852     0.002 CONT 1 2    0.636     0.000 CONT 1K-VECTORS FROM UNIT:4  -11.0       2.0      emin/emax window
> Power5WFFIL        (WFPRI, SUPWF)  8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.49677   5   0      global e-param with N other choices, napw 0    0.429     0.000 CONT 1 0   -5.902     0.000 CONT 1 1    0.566     0.000 CONT 1 1   -3.421     0.000 CONT 1 2    0.646     0.000 CONT 1 0.49677   5   0      global e-param with N other choices, napw 0    0.458     0.000 CONT 1 0   -4.807     0.000 CONT 1 1    0.574     0.000 CONT 1 1   -2.588     0.000 CONT 1 2    0.621     0.000 CONT 1 0.49677   5   0      global e-param with N other choices, napw 0    0.412     0.000 CONT 1 0    0.088     0.000 CONT 1 1    0.473     0.000 CONT 1 1   -5.843     0.000 CONT 1 2    0.636     0.000 CONT 1K-VECTORS FROM UNIT:4  -11.0       2.0      emin/emax window
> The numbers for the energies agree but in the Power5 file there is no search for the low lying local orbitals. I checked (with diff command) that both scripts are exactly the same. I copied the in1 file from the Pentium 4 to the Power5 and did another calculation and now the agreement for the HFF between the two platforms is much better.
> Pentium4:HFF001: HFF: 230.220           0.000        -320.734         -90.514 (KGAUSS):HFF002: HFF: 446.428           0.000        -655.243        -208.816 (KGAUSS):HFF003: HFF:  26.940           0.000           1.443          28.383 (KGAUSS):ENE  : ********** TOTAL ENERGY IN Ry =        -8471.424448
> Power5:HFF001: HFF: 214.893           0.000        -320.609        -105.716 (KGAUSS):HFF002: HFF: 454.304           0.000        -658.877        -204.572 (KGAUSS):HFF003: HFF:  26.514           0.000           1.382          27.895 (KGAUSS):ENE  : ********** TOTAL ENERGY IN Ry =        -8471.423047
> So why is the write_in1 script executed differently on the Power5? Maybe a UNIX or AIX expert can comment.
> Best regards,Bjoern
> Björn HülsenFritz-Haber-InstitutFaradayweg 4-614195 Berlin
> phone:  +49 30 8413-4863email:  huelsen at fhi-berlin.mpg.dewww:    www.fhi-berlin.mpg.de
> _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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                                       P.Blaha
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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.at    WWW: 
http://info.tuwien.ac.at/theochem/
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