[Pw_forum] pdos files connot bw generated by projwfc.x
GAO Zhe
flux_ray12 at 163.com
Tue Nov 6 16:18:38 CET 2012
Dear 世豪:
I am not sure whether I guess correctly. But according to my memory, the PDOS calculations requires symmetry analyze. Thus, I recommend you to set lsym=.t., and use projwfc.x running your input.
--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
At 2012-11-06 21:55:31,"許世豪" <baliuzeger at hotmail.com> wrote:
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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