rocio@rocio-desktop:~/Calculos/QEspresso/Calculos/exercise1$ ev.

x Lattice parameter or Volume are in (au, Ang) > au Enter type of bravais lattice (fcc, bcc, sc, hex) > fcc Enter type of equation of state : 1=birch1, 2=birch2, 3=keane, 4=murnaghan > 2 Input file > etotvsalat.dat Output file > fit.out rocio@rocio-desktop:~/Calculos/QEspresso/Calculos/exercise1$ gedit fit.out # equation of state: birch 2nd order. chisq = 0.2254D-12 # a0 = 10.35 a.u., k0 = 870 kbar, dk0 = 4.27 d2k0 = -0.009 emin = -15.74127 # a0 = 5.476 Ang, k0 = 87.1 GPa, V0 = 277.010 (a.u.)^3, V0 = 41.049 A^3 ######################################################################### # Lat.Par E_calc E_fit E_diff Pressure Enthalpy # a.u. Ry Ry Ry GPa Ry ######################################################################### 9.800 -15.71673 -15.71673 0.00000 19.83 -15.39954 10.000 -15.73197 -15.73197 0.00000 11.06 -15.54408 10.200 -15.73969 -15.73969 0.00000 4.12 -15.66541 10.400 -15.74108 -15.74108 0.00000 -1.27 -15.76537 10.600 -15.73722 -15.73722 0.00000 -5.38 -15.84604 10.800 -15.72906 -15.72906 0.00000 -8.43 -15.90952 11.000 -15.71743 -15.71743 0.00000 -10.63 -15.95787 INSTRUCTIONSFOREXERCISE2 Notethatthefollowingcolorcodehasbeenusedinthisinstructionsheet: Broadheadingsareinred. Filenamesareinmagenta, Phrasestobetypedintothecommandlineareinblue. Inputparametersareindarkgreen. Inthisexercise,wewillexaminesomeofthe'postprocessing'thatyoucandoonceyouhave runyourscfcalculations. Inthepreviousexercise,therewasonlyoneoutputquantitythatwecaredabout...thetotal energy.Herewewillseesomeotherthingsthatwecanextractfromthefilesproducedwhen onedoesaPWcalculation...e.g.,chargedensities,andeigenvalues(whichwewillusetoget bandstructureplotsanddensitiesofstates).WewillcontinuetoworkwithSi, whichwasthesubjectofexercise1. Gotothedirectoryexercise2/ (ifyouarenotalreadythere!) Youwillseethefollowingfiles: exercise2_instructions.htmlthisfile!

Si.scf.inthisisaninputfileforscfcalculations. bands.inthisisaninputfileforcollectingbands. k-point-path this is a file containing list of k-points along symmetry directions in Brillouin zone. Si.plotband.inthisisaninputfileforputtingbandstructuredataintoaplottableformat. Si.pp_rho.in this is an input file to extract charge density using post-processing. Si.plotrho.in this is an input file to plot charge density. dos.in this is an input file to calculate density of states.

Selfconsistent(scf)calculationsforSi Open and read the sample file Si.scf.in We chose values of celldm(1) , ecutwfc, nk1, nk2 and nk3 based upon our results for exercise1. You may choose the same values as these, or substitute your values. Run the scf calculation: $pw.x < Si.scf.in > Si.scf.out /igual que en el exercise1/ A) BandstructureofSi Calculations for bands Copy Si.scf.in to Si.band.in Edit Si.band.in to perform non-self consistent calculations that will be used to obtain band structure, by setting calculation='bands'. Add the parameter in &SYSTEM namelist called nbnd = 8 to specify the number of bands computed. Note that for a 2-atom Si cell, we have 8 electrons and therefore only 4 occupied bands, but we are going to compute some extra (empty) bands. Define the K_POINTS card to specify the path along symmetry directions in Brillouin zone. In order to this, you can use the information supplied in the file called k-point-path, which contains a list of k-points along high symmetry directions in the BZ, i.e., L (, , ) to Gamma (0, 0, 0) to X (0, 0, 1) to W (0, , 1) to X (0, 1, 1) to Gamma (0, 0, 0). You can paste that file to Si.band.in after the K_POINTS card. Run a 'bands' calculation: $pw.x < Si.band.in > Si.band.out What differences do you see between the output file you obtain here, and the output file that you obtained from your scf calculation? Collect band results for plotting Openbands.in Note that you have to use the same prefix in this calculation as was used in scf AND bands calculations. The flag filband defines the name of the file in which bands data is stored. Run: $bands.x < bands.in > bands.out

 Have a look at bands.out and bands.dat and note the minimum and maximum energy eigenvalues at different k-points. Get the data in a format to plot Open Si.plotband.in The first line contains (a) input file (= bands.dat obtained in the earlier step). Then (b) Emin and Emax (= -6.00 and 10.00). (c) output file in xmgrace format (bands.xmgr) (d) output file in ps format (bands.ps) (e) Fermi energy (= 6.337 eV) (f) deltaE and reference energy (= 1.00 6.337) Run the plotting program: $plotband.x < Si.plotband.in > Si.plotband.out You can view the plotted band structure written in ps format (bands.ps) using a postscript viewer (e.g., gv). B) Charge density for Si Post-processing to extract charge density Open Si.pp_rho.in Make sure that the value of prefix is the same as the values as were used in scf calculations. filplot = 'Si.charge' saves the extracted charge density and is used for plotting by defining filepp(1) = 'Si.charge' and the data to be plotted in written in fileout='Si.rho.dat'. plotnum = 0 indicatesthat the quantity to be extracted is the charge denisty (for other possible options, see INPUT_PP.* in the directory Doc in the espresso package). iflag and output_format specify the dimensionality for the plot. e1(i) and e2(i) (i = x, y and z) are 3D vectors that determine the plotting plane and must be orthogonal to eact other. nx and ny are number of points in the plane. Run post-processing code: $pp.x < Si.pp_rho.in > Si.pp_rho.out Plot the extracted charge density Open Si.plotrho.in The first line contains the name of the output file from the earlier step (Si.rho.dat) The second line contains the name of the file to which output is to be written, that is Si.rho.ps (in ps format). Run the plotting code: $plotrho.x < Si.plotrho.in > Si.plotrho.out Use gv to view the charge density of Si. C) Density of states plot for Si -

 nscf calculations for DOS Copy Si.scf.in to Si.nscf.in Change the flag calculation='nscf' Change the number of bands to add a few empty states in the namelist &SYSTEM (nbnd = 8). Define occupations='tetrahedra' in the namelist &SYSTEM. Modify the K_POINTS card from 6 6 6 1 1 1 to 12 12 12 1 1 1, this is because we now want to compute eigenvalues on a finer mesh in k-space. Remember that the same wavefunctions (as obtained from scf calculations) have to be used, so do NOT change prefix. Run the nscf calculations: $pw.x < Si.nscf.in > Si.nscf.out DOS calculations Opendos.in Make sure that it has the same prefix as used in the scf calculations. The DOS results are written in fildos = (dos.dat) Run density of states calculations: $dos.x < dos.in > dos.out Have a look at dos.out and the data file dos.dat. Plot dos.dat to see the DOS plot (you can use gnuplot or xmgrace programs).