Dear users, I am trying to calculate the band structure of a free standing Pb slab of 6 ML thickness and 12 ML of vacuum for different lattice parameter. Starting with a =4.95 ? the SCF cylce converges, but my band structure along M-G-M looks strange, thats why I need help in order to fix the problem.
Let me brievely review the steps I have done so far to obtain a band structure. 1.) Generation of slab geometry a) Pb unit cell, with lattice a=4.95?, lattice type:F b) slab generation using octave i) s=loadstruct("Pb495.struct"); ii) s1 = makeconventional(s); iii) s2 = makesurface(s1, [1 1 1],1,34,67) (film thickness = 34 bohr = 6 ML, vacuum thickness = 68 bohr = 12 ML) iv) savestruct(s2,"Pb_slab.struct","P1"); After copying the Pb_slab.struct to Pb495.struct "Structgen" shows a spacegroup: 1P1_ , 22 inequivalent atoms, 1 symmetry operation 2.) Initialization of the struct i) nn-bondlength factor 2 (default)-->here I get a warning: WARNING: Mult not equal. PLEASE CHECK outputnn-file ii) I ignored the warning and did not used the new struct_nn file iii) After x sgroup (0.001u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w) I get the warning: warning: !!! Number of inequivalent atoms has changed. !!! Old value= 22 New value= 12 warning: !!! Bravais lattice has changed. sgroup found: 156 (P 3 m 1) Note that shift vectors for this space group are defined which I also ignored iv) x symmetry gives: alpha(3) .lt. 89.8; reset to 90.1 0.003u 0.002s 0:00.00 0.0% 0+0k 0+0io 0pf+0w So far I did not accept a new struct file v) x lstart gives with -6.0 Ry a core electron leak of 0.010, and 7.0 also, but at 8.0 Ry I got no warning. the case.inst file vi) for the first SCF run I lowered the R*kmax value to 5.0 instead of 7.0 and choosed TEMP as Fermi method with eval = 0.005 (as proposed by robert) vii) in x kgen I set the grid to 4x4x1 and got the message: 1 symmetry operations without inversion inversion added (non-spinpolarized non-so calculation) viii) the x dstart is always automatically marked as "interactively complex selected" although it was said that inversion was added. Anyway I started x dstart -c and got: 14.215u 3.626s 0:18.03 98.8% 0+0k 0+0io 0pf+0w ix) after choosing "no-spin polarization" I start a SCF cycle with following criteria: Energy = 0.0001 Ry and Charge = 0.001 e After 19h of calculation and 30 cycles the convergency is reached to Energy = 0.00015 and charge -0.0009, I save the lapw using save_lapw. In files/error files I got a message: Error in LAPW1, but only there, because the dayfile says nothing about errors: > stop ec cc and fc_conv 1 1 1 :CHARGE convergence: 1 0.001 -.0009186 :ENERGY convergence: 1 0.0001 .0000157900000000 > mixer (14:16:04) 3.840u 1.244s 0:11.53 44.0% 0+0k 0+131960io 0pf+0w > lcore (14:15:53) 0.672u 0.204s 0:02.08 41.8% 0+0k 0+26048io 0pf+0w > lapw2 -c (14:14:06) 97.114u 7.196s 1:47.02 97.4% 0+0k 0+135112io 0pf+0w > lapw1 -c (13:40:11) 2016.750u 6.508s 33:55.25 99.4% 0+0k 0+1144152io 0pf+0w > lapw0 (13:37:00) 184.023u 1.468s 3:10.82 97.2% 0+0k 0+85080io 0pf+0w 3) Then I start to calculate the bandstructure creating a cut along M-G-M with 40 k-points: x lapw1 -band -c I have almost no experience in performing DFT, except some which I got in the workshop in Nantes. But there everything was fine :) Now I run into several problems, as you can see. Perhabs an experience user will see immediately that soemthing bad happens. Because I still run lapw1 -band -c I will provide the calculated band structure later (if somebody is interested). For now I need a red line, what files I should check or any other hint. Thanks and best regards, Bartosz -- Bartosz Slomski ------------------------------------------ Swiss Light Source, Paul Scherrer Institut WSLA/205 CH-5232 Villigen PSI, Switzerland Tel: +41 (0)56 310 5694 ------------------------------------------ Physik-Institut, Universit?t Z?rich Winterthurerstr. 190 CH-8057 Zurich, Switzerland Tel: +41 (0)44 635 5824 -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Pb495.struct URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100907/db9c3e98/attachment.bat> -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... 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