[Wien] [SPAM?] Lapw1 error

2012-02-08 Thread Artamonov Oleg
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[Wien] [SPAM?] Lapw1 error

2012-02-02 Thread Artamonov Oleg
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[Wien] [SPAM?] Spectral momentum density of states

2012-01-13 Thread Artamonov Oleg
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[Wien] FS of a slab

2011-09-08 Thread Artamonov Oleg
Dear P.Blaha, Thank you for suggestions. The backfolding idea is clear. One needs to retrieve the original k-point in the extended-zone scheme. It is not so clear in the concept of Bloch functions. Let?s consider the simplified problem and increase the unit cell size in z-direction by adding

[Wien] FS of a slab

2011-09-05 Thread Artamonov Oleg
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[Wien] About FS plotting (2)

2011-03-01 Thread Artamonov Oleg
Dear Wien2k users, I would like to calculate the FS in the specified plane of BZ. The procedure FSGEN works fine in the case of bcc W if I use bcc_fs_mesh.f (example #1) and it stops for example #3. After the command x spaghetti I receive comments: number of k-points read in case.vector = 66

[Wien] About FS plotting

2011-02-10 Thread Artamonov Oleg
07.02.2011 20:22, schrieb Artamonov Oleg: ?Dear Wien2k users, ?I would like to calculate the FS in the specified plane of BZ. I produce the k-list and copy it in case.in1. The x lapw1 produces correctly. After the command x spaghetti I recieve comments:number of k-points read in case.vector

[Wien] About FS plotting

2011-02-07 Thread Artamonov Oleg
Dear Wien2k users, I would like to calculate the FS in the specified plane of BZ. I produce the k-list and copy it in case.in1. The x lapw1 produces correctly. After the command x spaghetti I recieve comments: number of k-points read in case.vector = 81 no of egval = 2. What does it mean and

[Wien] About BoltzTraP

2010-11-20 Thread Artamonov Oleg
Dear Wien2k user, I would like to use the BoltzTraP110 to calculate the semi-classic values (the group velocity and the inverse mass tensor) for the list of k-points in the BZ, namely, for the k-points defined by the intersection of the Fermi surface and the plane. There are the variables

[Wien] Potential in the k-point

2010-09-16 Thread Artamonov Oleg
Dear Wien2k Users, I produced successfully the band structure calculation by spaghetti for my structure. I need now to extract from Wien2k the potential and the field ( namely the gradient of the potential in the real space) for any k-point specified by the energy and k-vector. How is it

[Wien] Potential in a interstitial

2010-08-02 Thread Artamonov Oleg
Dear Wien2k users, Can anybody prompt me what subroutine in the lapw0 produces an average potential in the interstitial region. Thanks in advance, Oleg Artamonov.