[Wien] NMR and Hyperfine coupling

2013-12-02 Thread liumin 
Dear all:
  I'm trying to perform a calculation with Wien2k 13.1 for the NMR , Here I 
have two questions: the first one, Could the program has the ability to 
calculate the Knight shifts of the NMR in metals? The second one: how can I get 
the  hyperfine coupling A from this program, I have already calculate the 
hyperfine parameters, such as HFF, Borb,Bdip, how can I get  the hyperfine 
coupling A from these parameters? Thank you very much!

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[Wien] LDA+U+SOC error

2014-07-02 Thread liumin 
Dear Prof . Blaha  and all:


 I have a LDA+U+SOC calculation with wien2k_13.1, I have two different methods 
by using  LDA+U+SOC:
the first one, I used the command in w2web :runsp_lapw -p -so -orb -ec 0.1 
-cc 0.0001 -NI, the task can run successfully. 
However, When I used the command step by step:
 1 spin pol,
 2 save,
 3 initso,
 4 runsp -so,
 5 runsp -so -orb, the task has field, It always has the error like this:
 Error in LAPW1
 'SELECT' - no energy limits found for atom   8  L= 1  
 'SELECT' - E-bottom   -2.69021   E-top -200.0.
I want to konwn which method is the right one in wien2k, and how to solve the 
problem in the second method? 
Thank you very much!
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[Wien] QTL,partial charge in sphere

2014-12-13 Thread liumin 
Dear Peter Blaha and all:


  I want to calculate the charge of the orbital, after the spin polarized 
calculation, I can get the number of charge in scf.
  grep :QTL  case.scf , the result is:
  up:
 s   p d   fPx
PyPz Dz2  Dx2y2 DxyDxz Dyz

:QTL001: 0.9426 2.4814 0.0828 0.0103 0.8315 0.8269 0.8232 0.0150 0.0128 0.0262 
0.0167 0.0130
:QTL002: 0.8027 1.4244 5.0090 0.0020 0.4554 0.4952 0.4740 1.0018 1.0018 1.0018 
1.0018 1.0018
:QTL003: 0.9428 2.4810 0.0914 0.0110 0.8281 0.8296 0.8232 0.0198 0.0258 0.0155 
0.0150 0.0150
:QTL004: 0.8010 1.3720 5.0110 0.0020 0.5172 0.4229 0.4315 1.0018 1.0018 1.0018 
1.0018 1.0018
:QTL005: 0.1869 3.1765 4.8203 0.0110 1.0616 2.1154 0. 0.9390 1.9404 1.9404 
0. 0.
:QTL006: 0.1737 3.1881 1.0042 0.0150 1.0648 2.1236 0. 0.0567 0.3494 0.5986 
0. 0.
:QTL007: 0.8071 1.4120 5.0046 0. 0.4107 1.0023 0. 1.0030 1.9992 2.0012 
0. 0.
:QTL008: 0.8153 1.3769 5.0092 0. 0.3492 1.0276 0. 1.0062 1.9992 2.0020 
0. 0.
:QTL009: 0.8120 1.3983 5.0066 0. 0.3819 1.0173 0. 1.0057 1.9992 2.0012 
0. 0.
:QTL010: 0.8137 1.3450 5.0056 0. 0.3388 1.0069 0. 1.0052 1.9992 2.0012 
0. 0.




dn:


:QTL001: 0.9428 2.4826 0.0884 0.0110 0.8318 0.8276 0.8232 0.0194 0.0130 0.0262 
0.0168 0.0130
:QTL002: 0.8033 1.5015 5.0090 0.0020 0.4901 0.5109 0.4996 1.0018 1.0018 1.0018 
1.0018 1.0018
:QTL003: 0.9428 2.4826 0.0914 0.0127 0.8296 0.8296 0.8232 0.0194 0.0260 0.0162 
0.0150 0.0150
:QTL004: 0.8085 1.5484 5.0112 0.0020 0.5382 0.5070 0.5030 1.0018 1.0018 1.0018 
1.0018 1.0042
:QTL005: 0.1485 3.1502 1.2201 0.0130 1.0518 2.0984 0. 0.9212 0.1461 0.1534 
0. 0.
:QTL006: 0.2059 3.2092 4.8870 0.0150 1.0714 2.1373 0. 0.9690 1.9514 1.9664 
0. 0.
:QTL007: 0.8077 1.4277 5.0046 0. 0.4116 1.0158 0. 1.0030 2.0008 2.0012 
0. 0.
:QTL008: 0.8157 1.3876 5.0110 0. 0.3513 1.0363 0. 1.0062 1.9992 2.0022 
0. 0.
:QTL009: 0.8128 1.3819 5.0066 0. 0.3587 1.0228 0. 1.0062 1.9992 2.0012 
0. 0.
:QTL010: 0.8128 1.4112 5.0056 0. 0.3869 1.0237 0. 1.0042 1.9992 2.0012 
0. 0.


we think that the px,py,pz orbital each has one electron in up channel or 
dn channel according Pauli theory. However, the atom 5, 6 are both Fe atoms, so 
I want to know why the py,pz,dx2y2 and dxy (in red) orbital both have nearly 
two electrons in up channel(atome 5) or dn channel,(atom 6) it does not obey 
Pauli theory, What does these result tell us the information about the charge 
of orbital? thank you very much!




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