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<div class="moz-cite-prefix">Thank you for your reply,<br>
and here's my ouput:<br>
<br>
===========================================================<br>
Program PROJWFC v.4.3.2 starts on 6Nov2012 at 17: 8:59<br>
<br>
This program is part of the open-source Quantum ESPRESSO
suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
(2009);<br>
URL <a class="moz-txt-link-freetext"
href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",<br>
in publications or presentations arising from this work. More
details at<br>
<a class="moz-txt-link-freetext"
href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br>
Parallel version (MPI), running on 2 processors<br>
R & G space division: proc/pool = 2<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
<br>
Info: using nr1s, nr2s, nr3s values from input<br>
file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S
renormalized<br>
file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S
renormalized<br>
<br>
Parallelization info<br>
--------------------<br>
sticks: dense smooth PW G-vecs: dense
smooth PW<br>
Min 15767 7844 1958 1845827
647241 80912<br>
Max 15768 7845 1959 1845830
647246 80913<br>
Sum 31535 15689 3917 3691657 1294487
161825<br>
<br>
negative rho (up, down): 0.160E-03 0.160E-03<br>
<br>
Gaussian broadening (read from input): ngauss,degauss= 0
0.000300<br>
<br>
Calling projwave ....<br>
<br>
Atomic states used for projection<br>
(read from pseudopotential files):<br>
<br>
state # 1: atom 1 (Fe1), wfc 1 (l=0 m= 1)<br>
state # 2: atom 1 (Fe1), wfc 2 (l=2 m= 1)<br>
state # 3: atom 1 (Fe1), wfc 2 (l=2 m= 2)<br>
state # 4: atom 1 (Fe1), wfc 2 (l=2 m= 3)<br>
state # 5: atom 1 (Fe1), wfc 2 (l=2 m= 4)<br>
state # 6: atom 1 (Fe1), wfc 2 (l=2 m= 5)<br>
state # 7: atom 2 (Fe2), wfc 1 (l=0 m= 1)<br>
state # 8: atom 2 (Fe2), wfc 2 (l=2 m= 1)<br>
state # 9: atom 2 (Fe2), wfc 2 (l=2 m= 2)<br>
state # 10: atom 2 (Fe2), wfc 2 (l=2 m= 3)<br>
state # 11: atom 2 (Fe2), wfc 2 (l=2 m= 4)<br>
state # 12: atom 2 (Fe2), wfc 2 (l=2 m= 5)<br>
<br>
k = 0.0000000000 0.0000000000 0.0000000000<br>
==== e( 1) = -7.68699 eV ====<br>
psi = 0.952*[# 5]+0.038*[# 3]+<br>
|psi|^2 = 0.992<br>
==== e( 2) = -7.58473 eV ====<br>
psi = 0.450*[# 3]+0.444*[# 4]+0.063*[# 2]+0.018*[#
6]+0.015*[# 5]+<br>
|psi|^2 = 0.991<br>
==== e( 3) = -7.57677 eV ====<br>
psi = 0.516*[# 4]+0.411*[# 3]+0.031*[# 2]+0.022*[#
5]+0.011*[# 6]+<br>
|psi|^2 = 0.991<br>
==== e( 4) = -7.11879 eV ====<br>
psi = 0.897*[# 2]+0.091*[# 3]+0.002*[# 4]+0.002*[#
5]+<br>
|psi|^2 = 0.992<br>
==== e( 5) = -6.52749 eV ====<br>
psi = 0.966*[# 6]+0.028*[# 4]+0.001*[# 2]+<br>
|psi|^2 = 0.996<br>
==== e( 6) = -5.20170 eV ====<br>
psi = 0.955*[# 1]+0.036*[# 7]+0.001*[# 11]+<br>
|psi|^2 = 0.993<br>
==== e( 7) = -4.27568 eV ====<br>
psi = 0.987*[# 12]+0.011*[# 10]+0.001*[# 11]+<br>
|psi|^2 = 1.000<br>
==== e( 8) = -4.25003 eV ====<br>
psi = 0.614*[# 7]+0.351*[# 8]+0.021*[# 1]+0.012*[#
9]+<br>
|psi|^2 = 0.998<br>
==== e( 9) = -3.94466 eV ====<br>
psi = 0.616*[# 8]+0.345*[# 7]+0.021*[# 9]+0.015*[#
1]+<br>
|psi|^2 = 0.996<br>
==== e( 10) = -3.43360 eV ====<br>
psi = 0.917*[# 9]+0.040*[# 10]+0.032*[# 8]+0.010*[#
11]+<br>
|psi|^2 = 1.000<br>
==== e( 11) = -3.43089 eV ====<br>
psi = 0.948*[# 10]+0.039*[# 9]+0.010*[# 12]+0.001*[#
8]+<br>
|psi|^2 = 1.000<br>
==== e( 12) = -2.90496 eV ====<br>
psi = 0.983*[# 11]+0.011*[# 9]+0.001*[# 12]+0.001*[#
1]+<br>
|psi|^2 = 0.997<br>
<br>
k = 0.0000000000 0.0000000000 0.0000000000<br>
==== e( 1) = -7.69743 eV ====<br>
psi = 0.979*[# 11]+0.012*[# 9]+0.001*[# 12]+<br>
|psi|^2 = 0.992<br>
==== e( 2) = -7.60226 eV ====<br>
psi = 0.946*[# 9]+0.033*[# 8]+0.011*[# 11]+<br>
|psi|^2 = 0.991<br>
==== e( 3) = -7.59131 eV ====<br>
psi = 0.979*[# 10]+0.011*[# 12]+<br>
|psi|^2 = 0.991<br>
==== e( 4) = -7.15291 eV ====<br>
psi = 0.959*[# 8]+0.032*[# 9]+<br>
|psi|^2 = 0.992<br>
==== e( 5) = -6.53111 eV ====<br>
psi = 0.984*[# 12]+0.011*[# 10]+0.001*[# 11]+<br>
|psi|^2 = 0.996<br>
==== e( 6) = -5.20241 eV ====<br>
psi = 0.956*[# 7]+0.036*[# 1]+0.001*[# 5]+<br>
|psi|^2 = 0.993<br>
==== e( 7) = -4.26408 eV ====<br>
psi = 0.967*[# 6]+0.029*[# 4]+0.001*[# 2]+<br>
|psi|^2 = 1.000<br>
==== e( 8) = -4.24167 eV ====<br>
psi = 0.611*[# 1]+0.331*[# 2]+0.033*[# 3]+0.021*[#
7]+0.001*[# 4]+<br>
+0.001*[# 6]+<br>
|psi|^2 = 0.998<br>
==== e( 9) = -3.93875 eV ====<br>
psi = 0.576*[# 2]+0.347*[# 1]+0.056*[# 3]+0.015*[#
7]+0.001*[# 4]+<br>
|psi|^2 = 0.996<br>
==== e( 10) = -3.42302 eV ====<br>
psi = 0.695*[# 3]+0.193*[# 4]+0.082*[# 2]+0.018*[#
5]+0.011*[# 6]+<br>
|psi|^2 = 1.000<br>
==== e( 11) = -3.40246 eV ====<br>
psi = 0.773*[# 4]+0.187*[# 3]+0.020*[# 6]+0.010*[#
5]+0.009*[# 2]+<br>
|psi|^2 = 1.000<br>
==== e( 12) = -2.90186 eV ====<br>
psi = 0.966*[# 5]+0.028*[# 3]+0.001*[# 4]+0.001*[#
7]+<br>
|psi|^2 = 0.997<br>
<br>
Lowdin Charges:<br>
<br>
Atom # 1: total charge = 7.9527, s = 1.6245, p =
0.0000, d = 6.3282,<br>
spin up = 5.9391, s = 0.9771, p =
0.0000, d = 4.9620,<br>
spin down = 2.0136, s = 0.6474, p =
0.0000, d = 1.3662,<br>
polarization = 3.9255, s = 0.3298, p =
0.0000, d = 3.5957,<br>
Atom # 2: total charge = 7.9524, s = 1.6273, p =
0.0000, d = 6.3251,<br>
spin up = 2.0137, s = 0.6501, p =
0.0000, d = 1.3635,<br>
spin down = 5.9388, s = 0.9772, p =
0.0000, d = 4.9616,<br>
polarization = -3.9251, s = -0.3270, p =
0.0000, d = -3.5981,<br>
Spilling Parameter: 0.0059<br>
<br>
===========================================================<br>
<br>
<br>
於 2012/11/6 下午 06:06, Lorenzo Paulatto 提到:<br>
</div>
<blockquote
cite="mid:CAG+GtJcJ=TJhQ3-d44ot0e5EMuw5dhVdTo-5afte72DeJoVimA@mail.gmail.com"
type="cite">On 6 November 2012 10:10, 許世豪 <span dir="ltr"><<a
moz-do-not-send="true" href="mailto:baliuzeger@hotmail.com"
target="_blank">baliuzeger@hotmail.com</a>></span> wrote:<br>
<div class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
what at bottoom is my input for and thank you for your help!!<br>
<br>
</blockquote>
<div><br>
</div>
<div>Please post your output too.</div>
<div><br>
</div>
<div>best regards</div>
</div>
<div><br>
</div>
-- <br>
<div>Dr. Lorenzo Paulatto </div>
<div>IdR @ IMPMC -- CNRS & Université Paris 6</div>
<div>phone: +33 (0)1 44275 084 / skype: paulatz</div>
<div>www: <a moz-do-not-send="true"
href="http://www-int.impmc.upmc.fr/%7Epaulatto/"
target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a></div>
<div>mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252
Paris Cédex 05</div>
<br>
</blockquote>
<br>
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