[Pw_forum] pdos files connot bw generated by projwfc.x

許世豪 baliuzeger at hotmail.com
Tue Nov 6 11:21:21 CET 2012


Thank you for your reply,
and here's my ouput:

===========================================================
      Program PROJWFC v.4.3.2    starts on  6Nov2012 at 17: 8:59

      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
           URL http://www.quantum-espresso.org",
      in publications or presentations arising from this work. More 
details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

      Parallel version (MPI), running on     2 processors
      R & G space division:  proc/pool =    2

    Info: using nr1, nr2, nr3 values from input

    Info: using nr1s, nr2s, nr3s values from input
                file Fe.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized
                file Fe.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

      Parallelization info
      --------------------
      sticks:   dense  smooth     PW     G-vecs:    dense smooth      PW
      Min       15767    7844   1958              1845827 647241   80912
      Max       15768    7845   1959              1845830 647246   80913
      Sum       31535   15689   3917              3691657  1294487 161825

      negative rho (up, down):  0.160E-03 0.160E-03

      Gaussian broadening (read from input): ngauss,degauss=   0 0.000300

      Calling projwave ....

      Atomic states used for projection
      (read from pseudopotential files):

      state #   1: atom   1 (Fe1), wfc  1 (l=0 m= 1)
      state #   2: atom   1 (Fe1), wfc  2 (l=2 m= 1)
      state #   3: atom   1 (Fe1), wfc  2 (l=2 m= 2)
      state #   4: atom   1 (Fe1), wfc  2 (l=2 m= 3)
      state #   5: atom   1 (Fe1), wfc  2 (l=2 m= 4)
      state #   6: atom   1 (Fe1), wfc  2 (l=2 m= 5)
      state #   7: atom   2 (Fe2), wfc  1 (l=0 m= 1)
      state #   8: atom   2 (Fe2), wfc  2 (l=2 m= 1)
      state #   9: atom   2 (Fe2), wfc  2 (l=2 m= 2)
      state #  10: atom   2 (Fe2), wfc  2 (l=2 m= 3)
      state #  11: atom   2 (Fe2), wfc  2 (l=2 m= 4)
      state #  12: atom   2 (Fe2), wfc  2 (l=2 m= 5)

  k =   0.0000000000  0.0000000000  0.0000000000
==== e(   1) =    -7.68699 eV ====
      psi = 0.952*[#   5]+0.038*[#   3]+
     |psi|^2 = 0.992
==== e(   2) =    -7.58473 eV ====
      psi = 0.450*[#   3]+0.444*[#   4]+0.063*[#   2]+0.018*[# 
6]+0.015*[#   5]+
     |psi|^2 = 0.991
==== e(   3) =    -7.57677 eV ====
      psi = 0.516*[#   4]+0.411*[#   3]+0.031*[#   2]+0.022*[# 
5]+0.011*[#   6]+
     |psi|^2 = 0.991
==== e(   4) =    -7.11879 eV ====
      psi = 0.897*[#   2]+0.091*[#   3]+0.002*[#   4]+0.002*[# 5]+
     |psi|^2 = 0.992
==== e(   5) =    -6.52749 eV ====
      psi = 0.966*[#   6]+0.028*[#   4]+0.001*[#   2]+
     |psi|^2 = 0.996
==== e(   6) =    -5.20170 eV ====
      psi = 0.955*[#   1]+0.036*[#   7]+0.001*[#  11]+
     |psi|^2 = 0.993
==== e(   7) =    -4.27568 eV ====
      psi = 0.987*[#  12]+0.011*[#  10]+0.001*[#  11]+
     |psi|^2 = 1.000
==== e(   8) =    -4.25003 eV ====
      psi = 0.614*[#   7]+0.351*[#   8]+0.021*[#   1]+0.012*[# 9]+
     |psi|^2 = 0.998
==== e(   9) =    -3.94466 eV ====
      psi = 0.616*[#   8]+0.345*[#   7]+0.021*[#   9]+0.015*[# 1]+
     |psi|^2 = 0.996
==== e(  10) =    -3.43360 eV ====
      psi = 0.917*[#   9]+0.040*[#  10]+0.032*[#   8]+0.010*[# 11]+
     |psi|^2 = 1.000
==== e(  11) =    -3.43089 eV ====
      psi = 0.948*[#  10]+0.039*[#   9]+0.010*[#  12]+0.001*[# 8]+
     |psi|^2 = 1.000
==== e(  12) =    -2.90496 eV ====
      psi = 0.983*[#  11]+0.011*[#   9]+0.001*[#  12]+0.001*[# 1]+
     |psi|^2 = 0.997

  k =   0.0000000000  0.0000000000  0.0000000000
==== e(   1) =    -7.69743 eV ====
      psi = 0.979*[#  11]+0.012*[#   9]+0.001*[#  12]+
     |psi|^2 = 0.992
==== e(   2) =    -7.60226 eV ====
      psi = 0.946*[#   9]+0.033*[#   8]+0.011*[#  11]+
     |psi|^2 = 0.991
==== e(   3) =    -7.59131 eV ====
      psi = 0.979*[#  10]+0.011*[#  12]+
     |psi|^2 = 0.991
==== e(   4) =    -7.15291 eV ====
      psi = 0.959*[#   8]+0.032*[#   9]+
     |psi|^2 = 0.992
==== e(   5) =    -6.53111 eV ====
      psi = 0.984*[#  12]+0.011*[#  10]+0.001*[#  11]+
     |psi|^2 = 0.996
==== e(   6) =    -5.20241 eV ====
      psi = 0.956*[#   7]+0.036*[#   1]+0.001*[#   5]+
     |psi|^2 = 0.993
==== e(   7) =    -4.26408 eV ====
      psi = 0.967*[#   6]+0.029*[#   4]+0.001*[#   2]+
     |psi|^2 = 1.000
==== e(   8) =    -4.24167 eV ====
      psi = 0.611*[#   1]+0.331*[#   2]+0.033*[#   3]+0.021*[# 
7]+0.001*[#   4]+
           +0.001*[#   6]+
     |psi|^2 = 0.998
==== e(   9) =    -3.93875 eV ====
      psi = 0.576*[#   2]+0.347*[#   1]+0.056*[#   3]+0.015*[# 
7]+0.001*[#   4]+
     |psi|^2 = 0.996
==== e(  10) =    -3.42302 eV ====
      psi = 0.695*[#   3]+0.193*[#   4]+0.082*[#   2]+0.018*[# 
5]+0.011*[#   6]+
     |psi|^2 = 1.000
==== e(  11) =    -3.40246 eV ====
      psi = 0.773*[#   4]+0.187*[#   3]+0.020*[#   6]+0.010*[# 
5]+0.009*[#   2]+
     |psi|^2 = 1.000
==== e(  12) =    -2.90186 eV ====
      psi = 0.966*[#   5]+0.028*[#   3]+0.001*[#   4]+0.001*[# 7]+
     |psi|^2 = 0.997

Lowdin Charges:

      Atom #   1: total charge =   7.9527, s =  1.6245, p = 0.0000, d =  
6.3282,
                  spin up      =   5.9391, s =  0.9771, p = 0.0000, d =  
4.9620,
                  spin down    =   2.0136, s =  0.6474, p = 0.0000, d =  
1.3662,
                  polarization =   3.9255, s =  0.3298, p = 0.0000, d =  
3.5957,
      Atom #   2: total charge =   7.9524, s =  1.6273, p = 0.0000, d =  
6.3251,
                  spin up      =   2.0137, s =  0.6501, p = 0.0000, d =  
1.3635,
                  spin down    =   5.9388, s =  0.9772, p = 0.0000, d =  
4.9616,
                  polarization =  -3.9251, s = -0.3270, p = 0.0000, d = 
-3.5981,
      Spilling Parameter:   0.0059

===========================================================


於 2012/11/6 下午 06:06, Lorenzo Paulatto 提到:
> On 6 November 2012 10:10, 許世豪 <baliuzeger at hotmail.com 
> <mailto:baliuzeger at hotmail.com>> wrote:
>
>     what at bottoom is my input for and thank you for your help!!
>
>
> Please post your output too.
>
> best regards
>
> -- 
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www: http://www-int.impmc.upmc.fr/~paulatto/ 
> <http://www-int.impmc.upmc.fr/%7Epaulatto/>
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121106/4cf14963/attachment.html>


More information about the users mailing list