[Wien] LDA+U+SOC with UJ inputs

2012-09-24 Thread kangb...@lycos.co.kr
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[Wien] parallel installation problem in LAPW0

2012-09-24 Thread Reza Mahani
and how to solve them? Regards Reza -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120924/a5997d39/attachment.htm

[Wien] parallel installation problem in LAPW0

2012-09-24 Thread Peter Blaha
Version 11.1 does not have fftw3 support, but you have to link with fftw2 only WIEN2k_12.1 has both, fftw2 and 3 support. Am 24.09.2012 13:45, schrieb Reza Mahani: Hi Prof Blaha and Wien2k users, I am trying to install Wien2k 11.1 with the following OPTIONS: current:FOPT:-FR -mp1 -w

[Wien] Reg: bader analysis

2012-09-24 Thread Georg Eickerling
Hi, at the end of the AIM output you should see a line similar to this: :RHOTOT for IND-ATOM 5 Z= 6.0 CHARGE: 7.30973 -1.30973 here you can see, that the atom integrated in this example has a Bader-Charge of -1.31 electrons. However, if you plan to interpret these numbers you should

[Wien] parallel installation problem in LAPW0

2012-09-24 Thread Reza Mahani
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[Wien] (no subject)

2012-09-24 Thread ben amara imen
Can someone help me please ?? and Thanks in advance ! -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120924/48f6dc4a/attachment.htm

[Wien] lstart error

2012-09-24 Thread ben amara imen
Can someone help me please ! and Thanks in advance ! -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120924/b76e9a9b/attachment.htm

[Wien] lstart error

2012-09-24 Thread Gavin Abo
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[Wien] Valence_Configuration_in_d-shell

2012-09-24 Thread mostefa djermouni
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[Wien] kinks in vcoul plots

2012-09-24 Thread Kamil Klier
Dear All, Recalling recent reports on kinks in vcoul, they appear upon calling 'lapw5 lapw5.def' (edited in lines 9 and 11 for *.vcoul) and disappear upon calling 'lapw5c lapw5.def' in calculations with the -c flag. This is not a bug because the manual is explicit in 8.6.1. I hope

[Wien] parallel installation problem in LAPW0

2012-09-24 Thread Gavin Abo
cd /PATH-TO-FFTW3/lib/ grep -e fftw_alloc_complex * Binary file libfftw3.a matches This indicates that 'fftw_alloc_complex'' is part of the libfftw3.a library (i.e., -lfftw3). Is -lfftw3 in RP_LIBS line, maybe you accidentally removed it? On 9/24/2012 7:47 AM, Reza Mahani wrote: Thanks for