[Pw_forum] pdos files connot bw generated by projwfc.x
許世豪
baliuzeger at hotmail.com
Tue Nov 6 14:55:31 CET 2012
Dear Lorenzo,
I've tried your suggestion,
but "filpdos".pdos_tot and "filpdos".pdos_atm#N(X)_wfc#M(l) are still
missing.
here's my new input:
================================================
&INPUTPP
prefix = '2Fe-gaussian-A' ,
outdir = '/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/tmp' ,
filpdos =
'/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/2Fe-gaussian-A-PDOS' ,
filproj =
'/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/2Fe-gaussian-A-PROJ' ,
ngauss = 0 ,
degauss = 0.0003 ,
kresolveddos = .false. ,
Emin = -8 ,
Emax = 5 ,
DeltaE = 0.01 ,
lsym = .false. ,
tdosinboxes = .false. ,
#n_proj_boxes = 3 ,
#irmin = 1 ,
#irmax = 240 ,
#plotboxes = .true. ,
/
================================================
I sill only get 2Fe-gaussian-A-PROJ.up and 2Fe-gaussian-A-PROJ.down,
and the ouput looks similar.
Are there any further suggestions?
Thank you very much!!
here is the output:
================================================
Program PROJWFC v.4.3.2 starts on 6Nov2012 at 21:42: 9
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
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) = -7.68838 eV ====
psi = 0.957*[# 5]+0.033*[# 3]+
|psi|^2 = 0.992
==== e( 2) = -7.58964 eV ====
psi = 0.636*[# 3]+0.244*[# 4]+0.078*[# 2]+0.020*[#
5]+0.012*[# 6]+
|psi|^2 = 0.991
==== e( 3) = -7.57765 eV ====
|psi|^2 = 0.991
==== e( 3) = -7.57765 eV ====
psi = 0.715*[# 4]+0.232*[# 3]+0.018*[# 6]+0.013*[#
2]+0.013*[# 5]+
|psi|^2 = 0.991
==== e( 4) = -7.12819 eV ====
psi = 0.899*[# 2]+0.089*[# 3]+0.002*[# 4]+0.001*[# 5]+
|psi|^2 = 0.992
==== e( 5) = -6.52681 eV ====
psi = 0.965*[# 6]+0.029*[# 4]+
|psi|^2 = 0.996
==== e( 6) = -5.20161 eV ====
psi = 0.955*[# 1]+0.036*[# 7]+0.001*[# 11]+
|psi|^2 = 0.993
==== e( 7) = -4.26929 eV ====
psi = 0.987*[# 12]+0.011*[# 10]+0.001*[# 11]+
|psi|^2 = 1.000
==== e( 8) = -4.24529 eV ====
psi = 0.616*[# 7]+0.349*[# 8]+0.021*[# 1]+0.012*[# 9]+
|psi|^2 = 0.998
==== e( 9) = -3.94093 eV ====
psi = 0.617*[# 8]+0.343*[# 7]+0.021*[# 9]+0.015*[# 1]+
|psi|^2 = 0.996
==== e( 10) = -3.42297 eV ====
psi = 0.512*[# 10]+0.461*[# 9]+0.015*[# 8]+0.005*[#
11]+0.005*[# 12]+
|psi|^2 = 1.000
==== e( 11) = -3.42204 eV ====
psi = 0.495*[# 9]+0.476*[# 10]+0.018*[# 8]+0.006*[#
12]+0.005*[# 11]+
|psi|^2 = 1.000
==== e( 12) = -2.90414 eV ====
psi = 0.984*[# 11]+0.011*[# 9]+0.001*[# 12]+0.001*[# 1]+
|psi|^2 = 0.997
k = 0.0000000000 0.0000000000 0.0000000000
==== e( 1) = -7.69077 eV ====
psi = 0.977*[# 11]+0.013*[# 9]+0.001*[# 12]+
|psi|^2 = 0.992
==== e( 2) = -7.59047 eV ====
psi = 0.940*[# 9]+0.033*[# 8]+0.013*[# 11]+0.005*[# 10]+
|psi|^2 = 0.991
==== e( 3) = -7.58483 eV ====
psi = 0.975*[# 10]+0.011*[# 12]+0.005*[# 9]+
|psi|^2 = 0.991
==== e( 4) = -7.13568 eV ====
psi = 0.958*[# 8]+0.033*[# 9]+
|psi|^2 = 0.992
==== e( 5) = -6.52919 eV ====
psi = 0.984*[# 12]+0.011*[# 10]+0.001*[# 11]+
|psi|^2 = 0.996
==== e( 6) = -5.20082 eV ====
psi = 0.956*[# 7]+0.036*[# 1]+0.001*[# 5]+
|psi|^2 = 0.993
==== e( 7) = -4.26784 eV ====
psi = 0.968*[# 6]+0.030*[# 4]+0.001*[# 3]+
|psi|^2 = 1.000
==== e( 8) = -4.24452 eV ====
psi = 0.611*[# 1]+0.332*[# 2]+0.032*[# 3]+0.021*[# 7]+
|psi|^2 = 0.998
==== e( 9) = -3.94023 eV ====
psi = 0.576*[# 2]+0.347*[# 1]+0.056*[# 3]+0.015*[#
7]+0.001*[# 4]+
|psi|^2 = 0.996
==== e( 10) = -3.42559 eV ====
psi = 0.591*[# 3]+0.305*[# 4]+0.074*[# 2]+0.015*[#
5]+0.015*[# 6]+
|psi|^2 = 1.000
==== e( 11) = -3.41475 eV ====
psi = 0.661*[# 4]+0.290*[# 3]+0.017*[# 2]+0.016*[#
6]+0.015*[# 5]+
|psi|^2 = 1.000
==== e( 12) = -2.90327 eV ====
psi = 0.964*[# 5]+0.029*[# 3]+0.001*[# 4]+0.001*[# 7]+
|psi|^2 = 0.997
Lowdin Charges:
Atom # 1: total charge = 7.9528, s = 1.6245, p = 0.0000, d =
6.3283,
spin up = 5.9392, s = 0.9773, p = 0.0000, d =
4.9619,
spin down = 2.0136, s = 0.6473, p = 0.0000, d =
1.3664,
polarization = 3.9255, s = 0.3300, p = 0.0000, d =
3.5955,
Atom # 2: total charge = 7.9525, s = 1.6290, p = 0.0000, d =
6.3235,
spin up = 2.0135, s = 0.6518, p = 0.0000, d =
1.3617,
spin down = 5.9390, s = 0.9772, p = 0.0000, d =
4.9618,
polarization = -3.9254, s = -0.3254, p = 0.0000, d =
-3.6001,
Spilling Parameter: 0.0059
================================================
於 2012/11/6 下午 06:26, Lorenzo Paulatto 提到:
> Well, the files should be there... i.e. in the directory where you
> execut projwfc.x
> 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.
> filpdos="/home/yourname/whatever/filpdos/something"
>
> You shall then find the pdos files as:
> /home/yourname/whatever/filpdos/something.pdos_tot
> etc.
>
> bests
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