[Wien] GMAX, FFT-dimension, c-star, c(G) coefficients
fatemeh.mirjani
f_mirjani at ph.iut.ac.ir
Sat Aug 23 13:53:23 CEST 2008
Dear Prof.Blaha;
I have run Silicon with different GMAX. The following list is the result of run:
GMAX MINIMUM FFT-mesh in LAPW0 FFT-parameters IFFT-PARAMETERS USED number of G-vectors(for 3kpoints)
8 16 54 22 137,156,150
10 20 72 22 137,156,150
12 24 80 22 137,156,150
14 30 96 22 137,156,150
---------------------------------------------------------------------
***You said the FFT-dimension should be (2*GMAX)+1 and a multiple of 2,3,5 .
These result are not equal to (2*GMAX)+1 and a multiple of 2,3,5. Why?
***another problem is the number of c-star coefficients or the number of G-vectors in case.output1 . I expected the number of c-star coefficients change when I change GMAX. but they are fixed! Why?
***Since my problem is extracting the c(G) coefficients (without symmetry) and I couldn't extract them form WIEN2k, I'm trying to find a relation between the number of c-star coefficients and FFT-dimension and symmetry operations in order to write a program which be able to take c-star coefficients as input and gives all c-coefiicients (without symmetry) as output. Is it feasible?
-------------------------------------------------------------------------------
Gmax=8
3kpoints
number of G-vectors for each kpoint & each band: for kpoint1=137 kpoint2=156 kpoint3=150
1.outputd: MINIMUM FFT-mesh in LAPW0 16 16 16
1.outputm: IFFT-PARAMETERS USED: 22 22 22
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf0::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
Gmax=10
number of G-vectors for each kpoint & each band: for kpoint1= 137 kpoint2=156 kpoint3=150
1.outputd: MINIMUM FFT-mesh in LAPW0 20 20 20
1.outputm: IFFT-PARAMETERS USED: 22 22 22
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
1.scf0::IFFT : FFT-parameters: 72 72 72 Factor: 2.00
Gmax=12
3kpoint
number of G-vectors for each kpoint & each band: for kpoint1= 137 kpoint2=156 kpoint3=150
1.outputd: MINIMUM FFT-mesh in LAPW0 24 24 24
1.outputm: IFFT-PARAMETERS USED: 22 22 22
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf0::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
Gmax=14
3kpoints
number of G-vectors for each kpoint & each band: 137 156 150
1.outputd: MINIMUM FFT-mesh in LAPW0 30 30 30
1.outputm: IFFT-PARAMETERS USED: 22 22 22
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 80 80 80 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 54 54 54 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
1.scf0::IFFT : FFT-parameters: 96 96 96 Factor: 2.00
-----------------------------------------------------------------------------------------------------
Your help is appreciated like your previous favor.
With best regards,
Fatemeh
--
+------------------------------------------------------------------------------+
|Fatemeh Mirjani | Email: f_mirjani at ph.iut.ac.ir |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
|ICTP Affiliated Center in Isfahan, | Tel Lab.: +98311-3913731 |
+----------Physics Department, Isfahan University of Technology, Iran----------+
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