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 ================================================ ? 2012/11/6 ?? 06:26, Lorenzo Paulatto ??: > 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/7b6948de/attachment-0001.html