[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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