[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