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<div class="moz-cite-prefix">Dear Lorenzo,<br>
<br>
I've tried your suggestion,<br>
but "filpdos".pdos_tot and "filpdos".pdos_atm#N(X)_wfc#M(l) are
still missing.<br>
<br>
here's my new input:<br>
================================================<br>
&INPUTPP<br>
prefix = '2Fe-gaussian-A' ,<br>
outdir = '/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/tmp' ,<br>
filpdos =
'/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/2Fe-gaussian-A-PDOS'
,<br>
filproj =
'/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/2Fe-gaussian-A-PROJ'
,<br>
ngauss = 0 ,<br>
degauss = 0.0003 ,<br>
kresolveddos = .false. ,<br>
Emin = -8 ,<br>
Emax = 5 ,<br>
DeltaE = 0.01 ,<br>
lsym = .false. ,<br>
tdosinboxes = .false. ,<br>
#n_proj_boxes = 3 ,<br>
#irmin = 1 ,<br>
#irmax = 240 ,<br>
#plotboxes = .true. ,<br>
/<br>
================================================<br>
<br>
I sill only get 2Fe-gaussian-A-PROJ.up and
2Fe-gaussian-A-PROJ.down,<br>
and the ouput looks similar.<br>
Are there any further suggestions?<br>
Thank you very much!!<br>
<br>
here is the output:<br>
================================================<br>
Program PROJWFC v.4.3.2 starts on 6Nov2012 at 21:42: 9<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>
<br>
negative rho (up, down): 0.160E-03 0.160E-03<br>
<br>
Gaussian broadening (read from input): ngauss,degauss= 0
0.000300<br>
Gaussian broadening (read from input): ngauss,degauss= 0
0.000300<br>
<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) = -7.68838 eV ====<br>
psi = 0.957*[# 5]+0.033*[# 3]+<br>
|psi|^2 = 0.992<br>
==== e( 2) = -7.58964 eV ====<br>
psi = 0.636*[# 3]+0.244*[# 4]+0.078*[# 2]+0.020*[#
5]+0.012*[# 6]+<br>
|psi|^2 = 0.991<br>
==== e( 3) = -7.57765 eV ====<br>
|psi|^2 = 0.991<br>
==== e( 3) = -7.57765 eV ====<br>
psi = 0.715*[# 4]+0.232*[# 3]+0.018*[# 6]+0.013*[#
2]+0.013*[# 5]+<br>
|psi|^2 = 0.991<br>
==== e( 4) = -7.12819 eV ====<br>
psi = 0.899*[# 2]+0.089*[# 3]+0.002*[# 4]+0.001*[#
5]+<br>
|psi|^2 = 0.992<br>
==== e( 5) = -6.52681 eV ====<br>
psi = 0.965*[# 6]+0.029*[# 4]+<br>
|psi|^2 = 0.996<br>
==== e( 6) = -5.20161 eV ====<br>
psi = 0.955*[# 1]+0.036*[# 7]+0.001*[# 11]+<br>
|psi|^2 = 0.993<br>
==== e( 7) = -4.26929 eV ====<br>
psi = 0.987*[# 12]+0.011*[# 10]+0.001*[# 11]+<br>
|psi|^2 = 1.000<br>
==== e( 8) = -4.24529 eV ====<br>
psi = 0.616*[# 7]+0.349*[# 8]+0.021*[# 1]+0.012*[#
9]+<br>
|psi|^2 = 0.998<br>
==== e( 9) = -3.94093 eV ====<br>
psi = 0.617*[# 8]+0.343*[# 7]+0.021*[# 9]+0.015*[#
1]+<br>
|psi|^2 = 0.996<br>
==== e( 10) = -3.42297 eV ====<br>
psi = 0.512*[# 10]+0.461*[# 9]+0.015*[# 8]+0.005*[#
11]+0.005*[# 12]+<br>
|psi|^2 = 1.000<br>
==== e( 11) = -3.42204 eV ====<br>
psi = 0.495*[# 9]+0.476*[# 10]+0.018*[# 8]+0.006*[#
12]+0.005*[# 11]+<br>
|psi|^2 = 1.000<br>
==== e( 12) = -2.90414 eV ====<br>
psi = 0.984*[# 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) = -7.69077 eV ====<br>
psi = 0.977*[# 11]+0.013*[# 9]+0.001*[# 12]+<br>
|psi|^2 = 0.992<br>
==== e( 2) = -7.59047 eV ====<br>
psi = 0.940*[# 9]+0.033*[# 8]+0.013*[# 11]+0.005*[#
10]+<br>
|psi|^2 = 0.991<br>
==== e( 3) = -7.58483 eV ====<br>
psi = 0.975*[# 10]+0.011*[# 12]+0.005*[# 9]+<br>
|psi|^2 = 0.991<br>
==== e( 4) = -7.13568 eV ====<br>
psi = 0.958*[# 8]+0.033*[# 9]+<br>
|psi|^2 = 0.992<br>
==== e( 5) = -6.52919 eV ====<br>
psi = 0.984*[# 12]+0.011*[# 10]+0.001*[# 11]+<br>
|psi|^2 = 0.996<br>
==== e( 6) = -5.20082 eV ====<br>
psi = 0.956*[# 7]+0.036*[# 1]+0.001*[# 5]+<br>
|psi|^2 = 0.993<br>
==== e( 7) = -4.26784 eV ====<br>
psi = 0.968*[# 6]+0.030*[# 4]+0.001*[# 3]+<br>
|psi|^2 = 1.000<br>
==== e( 8) = -4.24452 eV ====<br>
psi = 0.611*[# 1]+0.332*[# 2]+0.032*[# 3]+0.021*[#
7]+<br>
|psi|^2 = 0.998<br>
==== e( 9) = -3.94023 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) = -3.42559 eV ====<br>
psi = 0.591*[# 3]+0.305*[# 4]+0.074*[# 2]+0.015*[#
5]+0.015*[# 6]+<br>
|psi|^2 = 1.000<br>
==== e( 11) = -3.41475 eV ====<br>
psi = 0.661*[# 4]+0.290*[# 3]+0.017*[# 2]+0.016*[#
6]+0.015*[# 5]+<br>
|psi|^2 = 1.000<br>
==== e( 12) = -2.90327 eV ====<br>
psi = 0.964*[# 5]+0.029*[# 3]+0.001*[# 4]+0.001*[#
7]+<br>
|psi|^2 = 0.997<br>
<br>
Lowdin Charges:<br>
<br>
Atom # 1: total charge = 7.9528, s = 1.6245, p =
0.0000, d = 6.3283,<br>
spin up = 5.9392, s = 0.9773, p =
0.0000, d = 4.9619,<br>
spin down = 2.0136, s = 0.6473, p =
0.0000, d = 1.3664,<br>
polarization = 3.9255, s = 0.3300, p =
0.0000, d = 3.5955,<br>
Atom # 2: total charge = 7.9525, s = 1.6290, p =
0.0000, d = 6.3235,<br>
spin up = 2.0135, s = 0.6518, p =
0.0000, d = 1.3617,<br>
spin down = 5.9390, s = 0.9772, p =
0.0000, d = 4.9618,<br>
polarization = -3.9254, s = -0.3254, p =
0.0000, d = -3.6001,<br>
Spilling Parameter: 0.0059<br>
================================================<br>
<br>
<br>
於 2012/11/6 下午 06:26, Lorenzo Paulatto 提到:<br>
</div>
<blockquote
cite="mid:CAG+GtJdOuCMXNOhpHL7_VxWXvqEBxQGmJgWYH1gsX5TZuJC4QQ@mail.gmail.com"
type="cite">Well, the files should be there... i.e. in the
directory where you execut projwfc.x
<div>If you are using some queue system it is possible that this
directory is not the one you think. In this case it is possible
to specify a full path as filpdos, e.g.</div>
<div>filpdos="/home/yourname/whatever/filpdos/something"</div>
<div><br>
</div>
<div>You shall then find the pdos files as:</div>
<div>/home/yourname/whatever/filpdos/something<span
style="background-color:rgb(255,255,255);color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px">.pdos_tot</span></div>
<div><span
style="background-color:rgb(255,255,255);color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px">etc.</span></div>
<div><span
style="background-color:rgb(255,255,255);color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px"><br>
</span></div>
<div><span
style="background-color:rgb(255,255,255);color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px">bests</span></div>
</blockquote>
<br>
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