[Pw_forum] Three three-year postdoctoral positions on modelling functional energy materials
Three three-year postdoctoral positions on modelling functional energy materials (in collaboration with Prof. Steve Parker and Prof. Saiful Islam) are now available as part of a new EPSRC Programme Grant. -- Deadline Monday 27 May 2013. Link: http://www.bath.ac.uk/jobs/Vacancy.aspx?ref=VH1643 F -- Mr. Filippo SPIGA, M.Sc. http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130522/4e29d4f9/attachment.html
[Pw_forum] Fwd: Atoms are missing in the pdos output
Most HGH pseudopotential files do not contain atomic wavefunctions.
No atomic wavefunctions, no PDOS
P.
On Wed, 2013-05-22 at 16:00 +0100, Abhishek Mishra wrote:
>
>
> -- Forwarded message --
> From: Abhishek Mishra
> Date: Wed, May 22, 2013 at 3:56 PM
> Subject: Atoms are missing in the pdos output
> To: pw_forum at pwscf.org
>
>
> Dear All,
> I am calculating pdos for system with total 56 atoms in Bi4TaO8Cl,
> but after running projwfc.x , Ta atoms are missing in the pdos output.
> My input for projwfc.x is -->
> &inputpp
> outdir='./tmp'
> prefix='1'
> Emin=-50.0, Emax=50.0, DeltaE=0.1
> ngauss=1, degauss=0.1
> /
> -
>
> my scf input is
> &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='1',
> tstress = .true.
> tprnfor = .true.
> pseudo_dir = '/home/abhisek/pseudo',
> outdir='./tmp'
> nstep = 500,
> /
> &system
> ibrav= 0,
> celldm(1)=1.889725989,
> nat=56 ,
> ntyp= 4,
> ecutwfc =25.0, ecutrho=150.0,
> occupations = 'smearing',
> smearing = 'methfessel-paxton' ,
> degauss = 0.01 ,
>
> /
> &electrons
> conv_thr = 1.0D-8,
> mixing_beta = 0.7 ,
> diagonalization = 'david' ,
> /
>
> ATOMIC_SPECIES
> Ta180.9479 Ta.pz-hgh.UPF
> Bi208.98038Bi.pz-hgh.UPF
> Cl 35.4527 Cl.pz-hgh.UPF
> O15.9994O.pz-hgh.UPF
> ATOMIC_POSITIONS (angstrom)
> Ta 0.384181124 1.289852850 6.226339569
> Bi 0.024617785 3.733310748 3.767838988
> Bi -0.044651219 0.910363653 10.489171837
> Bi 0.009526019 3.236146374 8.000223143
> Bi -0.009341874 1.445483756 1.278529239
> Cl 2.26307 1.419447032 -0.002501388
> O3.374313756 2.072293902 9.342137300
> O1.109229872 2.051587579 9.377886945
> O3.362771642 -0.294348578 9.434129120
> O1.112754456 4.322841330 9.429664273
> O2.244519488 3.354460032 7.591766163
> O2.207334032 3.833798633 3.876144213
> O1.818741982 4.944223406 5.759286107
> O4.090761163 -0.332234448 6.048593167
> Ta 2.656748241 3.315054498 5.600854533
> Ta 2.662110344 3.591846614 17.416869450
> Ta 0.386771181 1.007978652 18.038702041
> Bi 2.276580741 0.871644175 8.053198951
> Bi 2.306508890 1.429998446 19.873903858
> Bi 0.003189415 3.169549748 15.588397684
> Bi 2.256805422 3.693167707 1.332099393
> Bi 2.228120901 3.215448875 13.153629479
> Bi -0.013469076 1.387316280 22.308665148
> Bi 2.309676331 1.368200268 3.820604201
> Bi 2.289213208 0.933858051 15.642663827
> Bi 0.038924479 3.666955665 19.819567047
> Bi 2.234082734 3.157668178 10.542673398
> Bi 2.266067910 3.745678228 22.361813127
> Bi -0.036878698 0.851766289 13.100287297
> Cl -0.043868791 3.181351690 11.824273991
> Cl -0.014501916 3.719203583 23.643769779
> Cl 2.234989397 0.883113846 11.818746417
> O1.117360812 4.900010590 2.391908739
> O1.090919624 2.005696043 14.208658240
> O3.406814506 0.227608512 21.164783146
> O3.413996099 0.281267288 2.389990599
> O3.388374192 2.020701926 14.208536787
> O1.141413994 4.850451513 21.196566732
> O1.127526875 2.533351845 2.478059648
> O1.101416777 4.373787992 14.306493074
> O3.396365301 2.595573510 21.250588384
> O3.411953255 2.550963101 2.442341207
> O3.385136342 -0.251696588 14.264997877
> O1.143660707 2.580057080 21.249973949
> O4.537554722 1.259290316 4.232777891
> O4.522859918 1.047507197 16.048911567
> O2.265216325 3.564489415 19.411633152
> O -0.098337760 0.763763082 7.945390989
> O -0.058776191 1.527716894 19.763669002
> O2.178707254 3.064943108 15.697651945
> O3.147538695 1.735990599 6.273557924
> O3.152065060 0.570038862 18.079098515
> O1.819068106 1.969085665 17.595676973
> O0.873996509 2.872995634 5.561268045
> O0.874502689 4.032655904 17.367833113
> O4.093295292 2.636756305 17.882088546
> CELL_PARAMETERS (alat= 1.88972599)
>4.549146009 0.000548440 0.000708008
>0.000472423 4.604885827 0.000463426
> -0.001974650 -0.002111549 23.640837901
> K_POINTS {automatic}
> 5 5 2 0 0 0
>
> ---
>
> while even in the output, pdos file, Ta atoms are not present, some
> line of o/p of pdos are-->
>
> Program PROJWFC v.4.3.1starts on 22May2013 at 15:36:28
>
> 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-esp
[Pw_forum] Modelling a 4-system high entropy alloy
Hi everyone, Pardon the neophytic question(s) as I've just only started using QE. I'm interested in modelling a four element based high entropy alloy to find the energy band and fermi energy; according to the XRD tests I've done the structure of the alloy is Cubic F3-M3 255 with a parameter of 3.57 angstroms. I've tried using example_7 as a guideline but adding additional atoms into a 255 group doesn't seem to work because the bravais symmetry gets duplicated. Would it then be possible to input the elements into a a triclinic system using coordinates of (0,0,0), (0.5,0.5,0),(0.5,0,0.5) and (0,0.5,0.5) or is there another way to construct a 12 atom FCC unit cell while randomising the atoms inside between the four alloys? For now will be looking at using some ultrasoft pseudo-potentials. Will that be fine and is it necessary to calculate the cut-off point for ecutwfc as well or would it be fine to use a nominal value of lets say, 25? Thank you, Zhao -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130522/22c05b7f/attachment.html
[Pw_forum] Fwd: Atoms are missing in the pdos output
wfc 2 (l=1 m= 3) state # 281: atom 50 (O ), wfc 1 (l=0 m= 1) state # 282: atom 50 (O ), wfc 2 (l=1 m= 1) state # 283: atom 50 (O ), wfc 2 (l=1 m= 2) state # 284: atom 50 (O ), wfc 2 (l=1 m= 3) state # 285: atom 51 (O ), wfc 1 (l=0 m= 1) state # 286: atom 51 (O ), wfc 2 (l=1 m= 1) state # 287: atom 51 (O ), wfc 2 (l=1 m= 2) state # 288: atom 51 (O ), wfc 2 (l=1 m= 3) state # 289: atom 52 (O ), wfc 1 (l=0 m= 1) state # 290: atom 52 (O ), wfc 2 (l=1 m= 1) state # 291: atom 52 (O ), wfc 2 (l=1 m= 2) state # 292: atom 52 (O ), wfc 2 (l=1 m= 3) state # 293: atom 53 (O ), wfc 1 (l=0 m= 1) state # 294: atom 53 (O ), wfc 2 (l=1 m= 1) state # 295: atom 53 (O ), wfc 2 (l=1 m= 2) state # 296: atom 53 (O ), wfc 2 (l=1 m= 3) state # 297: atom 54 (O ), wfc 1 (l=0 m= 1) state # 298: atom 54 (O ), wfc 2 (l=1 m= 1) state # 299: atom 54 (O ), wfc 2 (l=1 m= 2) state # 300: atom 54 (O ), wfc 2 (l=1 m= 3) state # 301: atom 55 (O ), wfc 1 (l=0 m= 1) state # 302: atom 55 (O ), wfc 2 (l=1 m= 1) state # 303: atom 55 (O ), wfc 2 (l=1 m= 2) state # 304: atom 55 (O ), wfc 2 (l=1 m= 3) state # 305: atom 56 (O ), wfc 1 (l=0 m= 1) state # 306: atom 56 (O ), wfc 2 (l=1 m= 1) state # 307: atom 56 (O ), wfc 2 (l=1 m= 2) state # 308: atom 56 (O ), wfc 2 (l=1 m= 3) -- As you can see atoms 1, 15,16,17 are missing here also. I tried with lsym = .false. also, but it didint work - Thanking you in advance! Abhishek --- Dr. Abhishek Mishra JNCASR, Bangalore, INDIA abhishek_kumar at jncasr.ac.in -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130522/273b03d3/attachment.html
[Pw_forum] lambda.x crash
Hello! I'm trying to do electron phonon calculation on monolayer graphene. When I try to calculate Tc using lambda.x i get this error: At line 78 of file lambda.f90 (unit = 4, file = 'fort.4') Fortran runtime error: End of file and empty file fort.4 shows up in my working folder. Here is lambda.in i use. 50 0.01 1 10 0.000 0.000 0.000 1.00 0.125 0.0721688 0.000 6.00 0.250 0.1443376 0.000 6.00 0.375 0.2165064 0.000 6.00 0.500 0.2886751 0.000 3.00 0.125 0.2165064 0.000 6.00 0.250 0.2886751 0.000 12.00 0.375 0.3608439 0.000 12.00 0.250 0.4330127 0.000 6.00 0.375 0.5051815 0.000 6.00 elph. 0.000 0.000 0.000 1.00 elph. 0.125 0.0721688 0.000 6.00 elph. 0.250 0.1443376 0.000 6.00 elph. 0.375 0.2165064 0.000 6.00 elph. 0.500 0.2886751 0.000 3.00 elph. 0.125 0.2165064 0.000 6.00 elph. 0.250 0.2886751 0.000 12.00 elph. 0.375 0.3608439 0.000 12.00 elph. 0.250 0.4330127 0.000 6.00 elph. 0.375 0.5051815 0.000 6.00 Is something missing in input? Thank you all! Jelena Pesic PhD Student, Institute of Physics, Belgrade, Serbia
[Pw_forum] Raman result wrong, intensity at 0.0 cm-1 is not zero.
Dear All I have calculated both raman and IR spectrum for SiH4 as given in the handson tutorial as well as my own system for my own system composed by C and O atoms only. Here is the input for nm Normal modes for SiH4 &inputph tr2_ph=1.0d-14, prefix='sih4', amass(1)=28.086, amass(2)=1.008, outdir='./scratch/', epsil=.true., trans=.true., asr=.true. lraman=.true. fildyn='sih4.dyn' / 0.0 0.0 0.0 and then in for ir &input fildyn='sih4.dyn', asr='zero-dim' / . here is the output: # mode [cm-1] [THz] IR Raman depol.fact 1 0.00 0. 0. 0.0154 0.7500 2 0.00 0. 0. 0.0884 0.7500 3 0.00 0. 0. 0.1187 0.7500 4 0.00 0. 0. 0.1189 0.7500 5 0.00 0. 0. 0.0412 0.7500 6 0.00 0. 0. 0.0090 0.7500 7 634.63 19.0257 1.0901 1.1141 0.7500 8 634.63 19.0257 1.0901 1.1141 0.7500 9 634.63 19.0257 1.0901 1.1141 0.7500 10 819.64 24.5723 0. 8.4695 0.7500 11 819.64 24.5723 0. 8.4695 0.7500 12 2524.20 75.6735 0. 267.0320 0. 13 2546.54 76.3432 3.3785 81.6286 0.7500 14 2546.54 76.3432 3.3785 81.6286 0.7500 15 2546.54 76.3432 3.3785 81.6286 0.7500 . # mode [cm-1] [THz] IR Raman depol 1 0.00 0. 0. 15.6747 0.0716 2 0.00 0. 0. 0.7718 0.1430 3 0.00 0. 0. 0.1764 0.1189 4 0.00 0. 0. 0.4255 0.1622 5 0.00 0. 0. 1.5205 0.6017 6 0.00 0. 0. 5.1010 0.3780 7 358.03 10.7335 0.2584 1.0997 0.7492 8 492.33 14.7598 0.8213 11.7392 0.0331 9 626.56 18.7838 2.0445 5.0328 0.0397 10 740.99 22.2145 19.5106 7.7263 0.0625 11 834.76 25.0256 2.7362 1.6688 0.6909 12 878.99 26.3514 9.5905 2.4451 0.7100 13 913.65 27.3904 32.8439 0.2926 0.0616 14 923.23 27.6778 39.7587 2.1247 0.6109 15 997.29 29.8981 6.8952 6.7520 0.2172 16 1054.03 31.5990 1.6671 0.9369 0.7237 17 1070.32 32.0875 11.7048 3.5030 0.7498 18 1097.04 32.8883 2.0314 3.0010 0.7119 Thanks in advance Xue -- Ms. Xue Yong(??) Department of Physics and Engineering Physics University of Saskatchewan 116 Science Place Saskatoon, SK S7N 5E2 Canada Tel: +1 306 261 2369 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130522/fec9e8cf/attachment.html
[Pw_forum] no band gap appear in the bands eigenvalues in relaxtion though a 3 ev band gaps should be found
Dear all I am doing relaxation for a system of C, O, and H2 which should have a 3eV band gap. however, in my relaxation calculation, from the eigenvalues it shows no band gap. So, I cannot trust the further nmr reulst. after this step. I also paste my input for relax down, can anybody tell me what is the problem? as seen: k = 0. 0. 0. ( 74723 PWs) bands (ev): -23.3453 -23.2509 -23.2259 -23.1667 -23.1380 -23.1122 -23.0976 -23.0482 -23.0458 -23.0391 -23.0106 -22.9744 -22.9539 -22.8721 -22.8682 -22.8455 -22.3021 -22.2631 -22.2033 -22.1970 -22.1484 -22.1315 -22.1282 -22.0954 -22.0871 -22.0694 -22.0552 -22.0311 -22.0123 -21.9204 -21.9035 -21.8837 -8.4344 -8.3878 -8.3473 -8.3270 -8.3022 -8.2845 -8.2588 -8.2276 -8.1713 -8.1558 -8.1257 -8.1136 -8.0572 -8.0456 -8.0142 -7.8924 -7.6997 -7.6605 -7.6189 -7.5822 -7.5252 -7.4844 -7.4585 -7.4155 -7.3812 -7.3456 -7.3208 -7.2927 -7.2727 -7.2064 -7.1959 -7.1331 -7.0934 -7.0671 -7.0557 -7.0208 -7.0045 -6.9641 -6.9386 -6.8821 -6.8590 -6.8208 -6.7835 -6.7601 -6.7139 -6.6954 -6.6775 -6.6429 -6.6383 -6.6099 -6.5706 -6.5443 -6.5219 -6.4977 -6.4694 -6.4132 -6.3866 -6.3671 -6.3464 -6.3133 -6.2895 -6.2532 -6.2271 -6.1256 -5.3074 -5.0504 -4.9293 -4.8727 -4.7052 -4.6028 -4.5628 -4.4287 -4.3984 -4.2942 -4.2714 -4.1638 -4.0900 -4.0423 -3.9205 -3.8424 -3.5850 -3.5379 -3.5217 -3.4738 -3.4482 -3.4294 -3.4036 -3.3727 -3.3479 -3.3346 -3.3131 -3.2836 -3.2617 -3.2478 -3.2094 -3.2018 -3.1871 -3.1527 -3.1299 -3.1174 -3.0990 -3.0931 -3.0428 -3.0157 -2.9912 -2.9617 -2.9398 -2.9352 -2.8936 -2.8767 -2.8479 -2.8174 &CONTROL calculation = 'relax' restart_mode = 'from_scratch' prefix = 'CO2-H2-recover_product_nmr' tstress = .true. tprnfor = .true. nstep=500, dt=50, pseudo_dir = './' outdir = './scratch/' / &SYSTEM ibrav = 0 celldm(1) = 1.889726164 nat = 80 ntyp = 3 ecutwfc = 80.000 ecutrho = 800.0 nosym = .true. / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / &IONS ion_dynamics='bfgs' upscale=20, / CELL_PARAMETERS alat 9.9705270608830947 -0.0263506434352082 -0.3371859913906344 -0.0182095492082954 8.1336917725945508 -0.3120449570661378 -0.4215858584102301 -0.4581954945537299 11.3361129017285922 ATOMIC_SPECIES H 1.0 H.pbe-tm-gipaw.UPF C 12.0 C.pbe-tm-gipaw.UPF O 16.0 O.pbe-tm-gipaw.UPF ATOMIC_POSITIONS crystal thanks in advance Xue -- Ms. Xue Yong(??) Department of Physics and Engineering Physics University of Saskatchewan 116 Science Place Saskatoon, SK S7N 5E2 Canada Tel: +1 306 261 2369 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130522/cb192a2e/attachment.html
[Pw_forum] lambda.x crash
Spelling correction: is -> if Hi Jelena, Sometimes you should also check if the contents of the files "elph. xxx" are correct. Have you done that? fzm -Message d'origine- De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de feng.zimin at ireq.ca Envoy? : 22 mai 2013 10:44 ? : pw_forum at pwscf.org Objet : Re: [Pw_forum] lambda.x crash Hi Jelena, Sometimes you should also check is the contents of the files "elph. xxx" are correct. Have you done that? fzm -Message d'origine- De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de yelena Envoy? : 22 mai 2013 08:53 ? : pw_forum at pwscf.org Objet : [Pw_forum] lambda.x crash Hello! I'm trying to do electron phonon calculation on monolayer graphene. When I try to calculate Tc using lambda.x i get this error: At line 78 of file lambda.f90 (unit = 4, file = 'fort.4') Fortran runtime error: End of file and empty file fort.4 shows up in my working folder. Here is lambda.in i use. 50 0.01 1 10 0.000 0.000 0.000 1.00 0.125 0.0721688 0.000 6.00 0.250 0.1443376 0.000 6.00 0.375 0.2165064 0.000 6.00 0.500 0.2886751 0.000 3.00 0.125 0.2165064 0.000 6.00 0.250 0.2886751 0.000 12.00 0.375 0.3608439 0.000 12.00 0.250 0.4330127 0.000 6.00 0.375 0.5051815 0.000 6.00 elph. 0.000 0.000 0.000 1.00 elph. 0.125 0.0721688 0.000 6.00 elph. 0.250 0.1443376 0.000 6.00 elph. 0.375 0.2165064 0.000 6.00 elph. 0.500 0.2886751 0.000 3.00 elph. 0.125 0.2165064 0.000 6.00 elph. 0.250 0.2886751 0.000 12.00 elph. 0.375 0.3608439 0.000 12.00 elph. 0.250 0.4330127 0.000 6.00 elph. 0.375 0.5051815 0.000 6.00 Is something missing in input? Thank you all! Jelena Pesic PhD Student, Institute of Physics, Belgrade, Serbia ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] lambda.x crash
Hi Jelena, Sometimes you should also check is the contents of the files "elph. xxx" are correct. Have you done that? fzm -Message d'origine- De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de yelena Envoy? : 22 mai 2013 08:53 ? : pw_forum at pwscf.org Objet : [Pw_forum] lambda.x crash Hello! I'm trying to do electron phonon calculation on monolayer graphene. When I try to calculate Tc using lambda.x i get this error: At line 78 of file lambda.f90 (unit = 4, file = 'fort.4') Fortran runtime error: End of file and empty file fort.4 shows up in my working folder. Here is lambda.in i use. 50 0.01 1 10 0.000 0.000 0.000 1.00 0.125 0.0721688 0.000 6.00 0.250 0.1443376 0.000 6.00 0.375 0.2165064 0.000 6.00 0.500 0.2886751 0.000 3.00 0.125 0.2165064 0.000 6.00 0.250 0.2886751 0.000 12.00 0.375 0.3608439 0.000 12.00 0.250 0.4330127 0.000 6.00 0.375 0.5051815 0.000 6.00 elph. 0.000 0.000 0.000 1.00 elph. 0.125 0.0721688 0.000 6.00 elph. 0.250 0.1443376 0.000 6.00 elph. 0.375 0.2165064 0.000 6.00 elph. 0.500 0.2886751 0.000 3.00 elph. 0.125 0.2165064 0.000 6.00 elph. 0.250 0.2886751 0.000 12.00 elph. 0.375 0.3608439 0.000 12.00 elph. 0.250 0.4330127 0.000 6.00 elph. 0.375 0.5051815 0.000 6.00 Is something missing in input? Thank you all! Jelena Pesic PhD Student, Institute of Physics, Belgrade, Serbia ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] symmetry in wannier
Dear Wannier users, How to apply symmetry protection in Wannier 90 code? The unit cell is LaFeAsO, the space group is 129_P4/nmm, and one unit cell contains two equivalent Fe atoms. I use the 10 Fe 3d orbitals to get the effecitve tight binding Hamiltionian. But I found that the chemical potentials of the five 3d orbitals from the two equivalent Fe atoms is different. For example, the chemical potential of the dxy orbital from one Fe atom is different from that of the orther Fe atom. Can anyone give some suggetions? Thanks a lot ! -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130522/aa20ede4/attachment.html
