[Wien] Question about the w2web.pl?

David Zhang Jing Dong zjdong at hkusua.hku.hk
Wed Mar 24 13:58:47 CET 2004 

Pro Petrer Blaha,
	I am testing your program and try to read your computer codes based
on the sequence of the CPC paper 1990.
	However, I have found some characters in your wien2k03.tar.gz and
also individual packages are not standard codes which let my w2web can't
show some message correctly. Although this case can be solved by clicking
left Utilities links. I still really want to know what line 167
($WIEN2KROOT/SRC_w2web/libs/w2web.pl) is?

Thanks first.

sub PassHiddenParms {
       $exc = shift (@_);
       for $umps (@savelist) {
               if ($umps eq $exc) {
Line 167:              $OUT .= "$umps<br>" if $debug;
               } else {
                        $OUT .= "<INPUT NAME=\"$umps\" VALUE=\"$$umps\"
TYPE=HIDDEN>\n" unless ($except eq $umps);
               }
       }

}

I have deleted that strange character which is about HTML properties???

LAPW0 END
 LAPW1 END

real	0m59.675s
user	0m56.330s
sys	0m1.530s
 LAPW1 END

real	1m0.982s
user	0m56.800s
sys	0m1.260s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m14.191s
user	0m13.380s
sys	0m0.380s
 LAPW2 END

real	0m14.087s
user	0m13.150s
sys	0m0.190s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 2    ETEST: 0   CTEST: 0
 LAPW0 END
 LAPW1 END

real	0m44.283s
user	0m42.190s
sys	0m1.390s
 LAPW1 END

real	0m47.534s
user	0m43.230s
sys	0m1.760s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m15.417s
user	0m13.270s
sys	0m0.190s
 LAPW2 END

real	0m15.470s
user	0m13.490s
sys	0m0.200s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 3    ETEST: 0   CTEST: 0
 LAPW0 END
 LAPW1 END

real	0m47.267s
user	0m43.330s
sys	0m1.780s
 LAPW1 END

real	0m48.188s
user	0m43.790s
sys	0m1.860s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m14.339s
user	0m13.630s
sys	0m0.200s
 LAPW2 END

real	0m15.346s
user	0m14.090s
sys	0m0.320s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 4    ETEST: 2.3944640000000000   CTEST: 1.0038922
 LAPW0 END
 LAPW1 END

real	0m45.368s
user	0m41.140s
sys	0m1.720s
 LAPW1 END

real	0m46.903s
user	0m43.540s
sys	0m1.490s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m14.333s
user	0m13.460s
sys	0m0.170s
 LAPW2 END

real	0m14.114s
user	0m13.660s
sys	0m0.190s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 5    ETEST: 1.0768595000000000   CTEST: .9396804
 LAPW0 END
 LAPW1 END

real	0m46.135s
user	0m42.950s
sys	0m1.710s
 LAPW1 END

real	0m46.554s
user	0m42.260s
sys	0m1.420s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m14.677s
user	0m13.150s
sys	0m0.380s
 LAPW2 END

real	0m16.997s
user	0m13.690s
sys	0m0.220s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 6    ETEST: .2038095000000000   CTEST: .8197567
 LAPW0 END
 LAPW1 END

real	0m45.904s
user	0m42.050s
sys	0m1.840s
 LAPW1 END

real	0m46.472s
user	0m43.120s
sys	0m1.680s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m13.815s
user	0m12.630s
sys	0m0.790s
 LAPW2 END

real	0m14.466s
user	0m13.360s
sys	0m0.210s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 7    ETEST: .5238435000000000   CTEST: .6643707
 LAPW0 END
 LAPW1 END

real	0m47.322s
user	0m42.120s
sys	0m1.360s
 LAPW1 END

real	0m47.321s
user	0m43.970s
sys	0m2.020s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m14.032s
user	0m13.650s
sys	0m0.230s
 LAPW2 END

real	0m13.997s
user	0m13.400s
sys	0m0.170s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 8    ETEST: 1.3859365000000000   CTEST: .2287209
 LAPW0 END
 LAPW1 END

real	0m46.118s
user	0m43.820s
sys	0m1.540s
 LAPW1 END

real	0m47.385s
user	0m42.810s
sys	0m1.860s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m14.226s
user	0m13.500s
sys	0m0.270s
 LAPW2 END

real	0m14.196s
user	0m13.110s
sys	0m0.340s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 9    ETEST: 1.1942620000000000   CTEST: .0338162
 LAPW0 END
 LAPW1 END

real	0m45.843s
user	0m42.750s
sys	0m1.500s
 LAPW1 END

real	0m47.889s
user	0m42.820s
sys	0m2.020s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m13.809s
user	0m13.260s
sys	0m0.320s
 LAPW2 END

real	0m14.009s
user	0m13.460s
sys	0m0.200s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 10    ETEST: .3137255000000000   CTEST: .0155704
 LAPW0 END
 LAPW1 END

real	0m49.338s
user	0m42.520s
sys	0m1.480s
 LAPW1 END

real	0m53.585s
user	0m44.160s
sys	0m1.820s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m13.956s
user	0m13.470s
sys	0m0.270s
 LAPW2 END

real	0m15.208s
user	0m13.460s
sys	0m0.320s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 11    ETEST: .0084360000000000   CTEST: .0099852
 LAPW0 END
 LAPW1 END

real	0m46.833s
user	0m43.800s
sys	0m1.530s
 LAPW1 END

real	0m48.136s
user	0m40.830s
sys	0m1.790s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m13.837s
user	0m13.400s
sys	0m0.230s
 LAPW2 END

real	0m14.666s
user	0m13.490s
sys	0m0.390s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 12    ETEST: .0323575000000000   CTEST: .0078075
 LAPW0 END
 LAPW1 END

real	0m45.773s
user	0m41.630s
sys	0m1.560s
 LAPW1 END

real	0m46.800s
user	0m42.740s
sys	0m1.560s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m13.832s
user	0m13.400s
sys	0m0.230s
 LAPW2 END

real	0m14.784s
user	0m14.200s
sys	0m0.100s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 13    ETEST: .0120320000000000   CTEST: .0065053
 LAPW0 END
 LAPW1 END

real	0m47.783s
user	0m42.650s
sys	0m1.560s
 LAPW1 END

real	0m52.800s
user	0m41.760s
sys	0m2.070s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m14.217s
user	0m12.540s
sys	0m0.230s
 LAPW2 END

real	0m17.281s
user	0m13.470s
sys	0m0.200s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 14    ETEST: .0048560000000000   CTEST: .0054291
 LAPW0 END
 LAPW1 END

real	0m44.829s
user	0m42.260s
sys	0m1.790s
 LAPW1 END

real	0m46.472s
user	0m42.090s
sys	0m1.370s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m14.342s
user	0m12.620s
sys	0m0.220s
 LAPW2 END

real	0m14.192s
user	0m13.610s
sys	0m0.190s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 15    ETEST: .0101875000000000   CTEST: .0011877
 LAPW0 END
 LAPW1 END

real	0m46.117s
user	0m42.730s
sys	0m1.600s
 LAPW1 END

real	0m46.273s
user	0m43.510s
sys	0m1.520s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m14.432s
user	0m13.620s
sys	0m0.260s
 LAPW2 END

real	0m13.676s
user	0m13.250s
sys	0m0.240s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 16    ETEST: .0073370000000000   CTEST: .0008318
 LAPW0 END
 LAPW1 END

real	0m47.193s
user	0m43.220s
sys	0m2.010s
 LAPW1 END

real	0m46.159s
user	0m43.150s
sys	0m1.580s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m13.606s
user	0m13.140s
sys	0m0.230s
 LAPW2 END

real	0m14.387s
user	0m13.610s
sys	0m0.290s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 17    ETEST: .0056875000000000   CTEST: .0003676
 LAPW0 END
 LAPW1 END

real	0m45.658s
user	0m42.950s
sys	0m1.750s
 LAPW1 END

real	0m47.224s
user	0m41.720s
sys	0m1.640s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m14.514s
user	0m13.500s
sys	0m0.340s
 LAPW2 END

real	0m14.465s
user	0m13.490s
sys	0m0.280s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 18    ETEST: .0048710000000000   CTEST: .0004499
 LAPW0 END
 LAPW1 END

real	0m46.526s
user	0m42.070s
sys	0m1.730s
 LAPW1 END

real	0m45.657s
user	0m42.780s
sys	0m1.370s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m14.359s
user	0m11.520s
sys	0m0.570s
 LAPW2 END

real	0m13.846s
user	0m13.460s
sys	0m0.230s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 19    ETEST: .0044430000000000   CTEST: .0029177
 LAPW0 END
 LAPW1 END

real	0m45.792s
user	0m42.280s
sys	0m1.680s
 LAPW1 END

real	0m45.997s
user	0m40.530s
sys	0m1.450s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m14.173s
user	0m13.390s
sys	0m0.310s
 LAPW2 END

real	0m13.886s
user	0m13.540s
sys	0m0.100s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END
in cycle 20    ETEST: .0036935000000000   CTEST: .0010480
 LAPW0 END
 LAPW1 END

real	0m46.178s
user	0m42.550s
sys	0m1.520s
 LAPW1 END

real	0m46.645s
user	0m43.290s
sys	0m1.920s
LAPW2 - FERMI; weighs written
 LAPW2 END

real	0m13.787s
user	0m13.230s
sys	0m0.290s
 LAPW2 END

real	0m14.442s
user	0m13.590s
sys	0m0.150s
 SUMPARA END
 SUMPARA END
clmcopy END
 CORE  END
 CORE  END
 MIXER END


------------------------------------------------
David Zhang Jing Dong
Semiconductor Physics Lab, 
G13, Chong Yuet Ming Physics Building
Deparment of Physics, The University of Hong Kong
Pokfulam Rd, Hong Kong SAR
Tel: 852 2859 2358 (O)
Fax: 852 2859 8972 (O)
 

-----Original Message-----
From: wien-admin at zeus.theochem.tuwien.ac.at
[mailto:wien-admin at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Wednesday, March 24, 2004 3:50 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] (111) surface

> How to model 111 surface of fcc material ? (e.g. Cu(111) or GaAs(111))
>
> I would like to relax Cu(111) and get the surface electronic structure.
>
> I would also like to make some calculations on Si(111) covered with some
> monolayers.

Here comes a struct file of Gold 111 surface modelled with 23 layers
(Depending on your interest you may not need that many layers).

                                      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.at    WWW:
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------

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