[Pw_forum] pdos files connot bw generated by projwfc.x
Dear GAO, Your guess solved my problem! As a conclusion lsym should be true for generating pdos files by projwfc.x! Thank you for your help!! Best wishes, Shih-Hao Hsu ? 2012/11/6 ?? 11:18, GAO Zhe ??: > Dear ??: > 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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121107/89bd1230/attachment-0001.html
[Pw_forum] pdos files connot bw generated by projwfc.x
Dear ??: 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,"???" 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.4.3.2starts 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 157677844 1958 1845827 647241 80912 Max 157687845 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= 00.000300 Gaussian broadening (read from input): ngauss,degauss= 00.000300 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 = 0.00 0.00 0.00 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 = 0.00 0.00 0.00 e(
[Pw_forum] pdos files connot bw generated by projwfc.x
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.4.3.2starts 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 157677844 1958 1845827 647241 80912 Max 157687845 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 = 0.00 0.00 0.00 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 = 0.00 0.00 0.00 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]+
[Pw_forum] pdos files connot bw generated by projwfc.x
Thank you for your reply, and here's my ouput: === Program PROJWFC v.4.3.2starts on 6Nov2012 at 17: 8:59 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 157677844 1958 1845827 647241 80912 Max 157687845 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 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 = 0.00 0.00 0.00 e( 1) =-7.68699 eV psi = 0.952*[# 5]+0.038*[# 3]+ |psi|^2 = 0.992 e( 2) =-7.58473 eV psi = 0.450*[# 3]+0.444*[# 4]+0.063*[# 2]+0.018*[# 6]+0.015*[# 5]+ |psi|^2 = 0.991 e( 3) =-7.57677 eV psi = 0.516*[# 4]+0.411*[# 3]+0.031*[# 2]+0.022*[# 5]+0.011*[# 6]+ |psi|^2 = 0.991 e( 4) =-7.11879 eV psi = 0.897*[# 2]+0.091*[# 3]+0.002*[# 4]+0.002*[# 5]+ |psi|^2 = 0.992 e( 5) =-6.52749 eV psi = 0.966*[# 6]+0.028*[# 4]+0.001*[# 2]+ |psi|^2 = 0.996 e( 6) =-5.20170 eV psi = 0.955*[# 1]+0.036*[# 7]+0.001*[# 11]+ |psi|^2 = 0.993 e( 7) =-4.27568 eV psi = 0.987*[# 12]+0.011*[# 10]+0.001*[# 11]+ |psi|^2 = 1.000 e( 8) =-4.25003 eV psi = 0.614*[# 7]+0.351*[# 8]+0.021*[# 1]+0.012*[# 9]+ |psi|^2 = 0.998 e( 9) =-3.94466 eV psi = 0.616*[# 8]+0.345*[# 7]+0.021*[# 9]+0.015*[# 1]+ |psi|^2 = 0.996 e( 10) =-3.43360 eV psi = 0.917*[# 9]+0.040*[# 10]+0.032*[# 8]+0.010*[# 11]+ |psi|^2 = 1.000 e( 11) =-3.43089 eV psi = 0.948*[# 10]+0.039*[# 9]+0.010*[# 12]+0.001*[# 8]+ |psi|^2 = 1.000 e( 12) =-2.90496 eV psi = 0.983*[# 11]+0.011*[# 9]+0.001*[# 12]+0.001*[# 1]+ |psi|^2 = 0.997 k = 0.00 0.00 0.00 e( 1) =-7.69743 eV psi = 0.979*[# 11]+0.012*[# 9]+0.001*[# 12]+ |psi|^2 = 0.992 e( 2) =-7.60226 eV psi = 0.946*[# 9]+0.033*[# 8]+0.011*[# 11]+ |psi|^2 = 0.991 e( 3) =-7.59131 eV psi = 0.979*[# 10]+0.011*[# 12]+ |psi|^2 = 0.991 e( 4) =-7.15291 eV psi = 0.959*[# 8]+0.032*[# 9]+ |psi|^2 = 0.992 e( 5) =-6.53111 eV psi = 0.984*[# 12]+0.011*[# 10]+0.001*[# 11]+ |psi|^2 = 0.996 e( 6) =-5.20241 eV psi = 0.956*[# 7]+0.036*[# 1]+0.001*[# 5]+ |psi|^2 = 0.993 e( 7) =-4.26408 eV psi = 0.967*[# 6]+0.029*[# 4]+0.001*[# 2]+ |psi|^2 = 1.000 e( 8) =-4.24167 eV psi = 0.611*[# 1]+0.331*[# 2]+0.033*[# 3]+0.021*[# 7]+0.001*[# 4]+ +0.001*[# 6]+ |psi|^2 = 0.998 e( 9) =-3.93875 eV psi = 0.576*[# 2]+0.347*[# 1]+0.056*[# 3]+0.015*[# 7]+0.001*[# 4]+ |psi|^2 = 0.996 e( 10) =-3.42302 eV psi = 0.695*[# 3]+0.193*[# 4]+0.082*[# 2]+0.018*[# 5]+0.011*[# 6]+ |psi|^2 = 1.000 e( 11) =-3.40246 eV psi = 0.773*[# 4]+0.187*[# 3]+0.020*[# 6]+0.010*[# 5]+0.009*
[Pw_forum] pdos files connot bw generated by projwfc.x
Hi, I'm running QE 4.3 and I want to study the projected density of state on atomic orbitals. By the input reference, files of pdos like "filpdos".pdos_tot or "filpdos".pdos_atm#N(X)_wfc#M(l) should be generated, but I still cannot get them after many trials, what I get are only "filproj".up & "filproj".down. How can I generate "filpdos".pdos_tot or "filpdos".pdos_atm#N(X)_wfc#M(l)? what at bottoom is my input for and thank you for your help!! Shih-Hao Hsu = &INPUTPP prefix = '2Fe-gaussian-A' , outdir = '/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/tmp' , filpdos = '2Fe-gaussian-A.dos' , filproj = '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. , / =
[Pw_forum] pdos files connot bw generated by projwfc.x
On 6 November 2012 10:10, ??? wrote: > what at bottoom is my input for and thank you for your help!! > > Please post your output too. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/0232049a/attachment.html
