[Pw_forum] d projections
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Thu Feb 21 11:30:03 CET 2013
Dear Taoufik
The first two columns contain the total UP and DOWN contributions of the five d orbitals. The
following ones should be ordered in agreement with the projwfc documentation
Order of m-components for each l in the output:
1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi)
where phi is the polar angle:x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
This is determined in file flib/ylmr2.f90 that calculates spherical harmonics.
for l=1:
1 pz (m=0)
2 px (real combination of m=+/-1 with cosine)
3 py (real combination of m=+/-1 with sine)
for l=2:
1 dz2 (m=0)
2 dzx (real combination of m=+/-1 with cosine)
3 dzy (real combination of m=+/-1 with sine)
4 dx2-y2 (real combination of m=+/-2 with cosine)
5 dxy (real combination of m=+/-2 with sine)
There are two ways to know for sure: delve into the projwfc source code, or perform a calculation
for an isolated transition metal atom (I suggest the closed shell Zn 2+ ion, which has S=0), and
perform both pp.x calculations of the d orbitals and projwfc.x calculations.
HTH
Giuseppe
On Thursday 21 February 2013 10:43:16 Sakhrawi Taoufek wrote:
> Dear qe users,
> i do post processing calculation for Fe with "projwfc.x", the output file
> look like "fe.pdos_***", this is fe.pdos_atm#1(Fe)_wfc#2(d) file :
> ##########################################################################
> #########
>
> # E (eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E)
> pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) 5.894
> 0.938E-10 0.000E+00 0.606E-16 0.000E+00 0.313E-10 0.000E+00
> 0.313E-10 0.000E+00 0.606E-16 0.000E+00 0.313E-10 0.000E+00 5.904
> 0.161E-09 0.000E+00 0.148E-15 0.000E+00 0.538E-10 0.000E+00
> 0.538E-10 0.000E+00 0.148E-15 0.000E+00 0.538E-10 0.000E+00 5.914
> 0.273E-09 0.000E+00 0.357E-15 0.000E+00 0.911E-10 0.000E+00
> 0.911E-10 0.000E+00 0.357E-15 0.000E+00 0.911E-10 0.000E+00 5.924
> 0.455E-09 0.000E+00 0.846E-15 0.000E+00 0.152E-09 0.000E+00
> 0.152E-09 0.000E+00 0.846E-15 0.000E+00 0.152E-09 0.000E+00 5.934
> 0.744E-09 0.000E+00 0.197E-14 0.000E+00 0.248E-09 0.000E+00
> 0.248E-09 0.000E+00 0.197E-14 0.000E+00 0.248E-09 0.000E+00 5.944
> 0.120E-08 0.000E+00 0.451E-14 0.000E+00 0.399E-09 0.000E+00
> 0.399E-09 0.000E+00 0.451E-14 0.000E+00 0.399E-09 0.000E+00 5.954
> 0.189E-08 0.000E+00 0.102E-13 0.000E+00 0.631E-09 0.000E+00
> 0.631E-09 0.000E+00 0.102E-13 0.000E+00 0.631E-09 0.000E+00 5.964
> 0.294E-08 0.000E+00 0.225E-13 0.000E+00 0.981E-09 0.000E+00
> 0.981E-09 0.000E+00 0.225E-13 0.000E+00 0.981E-09 0.000E+00 5.974
> 0.450E-08 0.000E+00 0.489E-13 0.000E+00 0.150E-08 0.000E+00
> 0.150E-08 0.000E+00 0.489E-13 0.000E+00 0.150E-08 0.000E+00 5.984
> 0.676E-08 0.000E+00 0.105E-12 0.000E+00 0.225E-08 0.000E+00
> 0.225E-08 0.000E+00 0.105E-12 0.000E+00 0.225E-08 0.000E+00 5.994
> 0.100E-07 0.000E+00 0.220E-12 0.000E+00 0.333E-08 0.000E+00
> 0.333E-08 0.000E+00 0.220E-12 0.000E+00 0.333E-08 0.000E+00 6.004
> 0.145E-07 0.000E+00 0.456E-12 0.000E+00 0.484E-08 0.000E+00
> 0.484E-08 0.000E+00 0.456E-12 0.000E+00 0.484E-08 0.000E+00 6.014
> 0.208E-07 0.000E+00 0.927E-12 0.000E+00 0.692E-08 0.000E+00
> 0.692E-08 0.000E+00 0.927E-12 0.000E+00 0.692E-08 0.000E+00 6.024
> 0.292E-07 0.000E+00 0.185E-11 0.000E+00 0.973E-08 0.000E+00
> 0.973E-08 0.000E+00 0.185E-11 0.000E+00 0.973E-08 0.000E+00 6.034
> 0.404E-07 0.000E+00 0.365E-11 0.000E+00 0.134E-07 0.000E+00
> 0.134E-07 0.000E+00 0.365E-11 0.000E+00 0.134E-07 0.000E+00 6.044
> 0.548E-07 0.295E-17 0.705E-11 0.325E-29 0.183E-07 0.984E-18
> 0.183E-07 0.984E-18 0.705E-11 0.325E-29 0.183E-07 0.984E-18 6.054
> 0.733E-07 0.745E-17 0.134E-10 0.821E-29 0.244E-07 0.248E-17
> 0.244E-07 0.248E-17 0.134E-10 0.821E-29 0.244E-07 0.248E-17 6.064
> 0.964E-07 0.185E-16 0.251E-10 0.203E-28 0.321E-07 0.615E-17
> 0.321E-07 0.615E-17 0.251E-10 0.203E-28 0.321E-07 0.615E-17 6.074
> 0.125E-06 0.450E-16 0.461E-10 0.496E-28 0.415E-07 0.150E-16
> 0.415E-07 0.150E-16 0.461E-10 0.496E-28 0.415E-07 0.150E-16 6.084
> 0.158E-06 0.108E-15 0.833E-10 0.119E-27 0.528E-07 0.360E-16
> 0.528E-07 0.360E-16 0.833E-10 0.119E-27 0.528E-07 0.360E-16
> ##########################################################################
> #### is there any one help me to know t2g(dxy,dyz,dzx) and eg(dz²,dx²-y²)
> projections from this file??? thaks
> ======================
> SAKHRAOUI Taoufik
> PhD student
> L.MC.N
> faculty of science of Monastir,
> Tunisia
> ======================
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Giuseppe Mattioli
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