HANDSON TUTORIAL ON THE QUANTUMESPRESSO PACKAGE

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Exercise 3: Charge density of Si• Run the scf calculation for bulk Si:runsi.scf• Modify the input file for the post processing runsi.pp forcalculating the total charge density. First modify the inputppnamelist:&inputppprefix = 'si'outdir = '/tmp/',filplot = 'si.charge'plot_num= XXX/… see espresso/Docs/INPUT_PP for the value of plot_numcorresponding to the charge density.
Exercise 3: Charge density of Si• Then modify the plot namelist to convert data in a formatcompatible with the selected visualization packages (plotrho,gnuplot, XCrysDen... Now use plotrho):vi runsi.pp&plotnfile=1/filepp(1)='si.charge'iflag=XXXoutput_format=XXXe1(1)=1.0, e1(2)=0.0, e1(3)=0.0,e2(1)=0.0, e2(2)=1.0, e2(3)=0.0,x0(1)=0.0, x0(2)=0.0, x0(3)=0.0,nx=40, ny=40fileout='si.charge001.dat'2D plot plotrho format001 plane
Page 3 and 4: Exercise 1: DOS of bulk Ni• Run t
Page 5 and 6: Exercise 1: DOS• Have a look at t
Page 7 and 8: Exercise 1: DOS• Plot the total d
Page 9 and 10: Exercise 1: DOS• More input varia
Page 11 and 12: Exercise 2: PDOS• Have a look at
Page 13: Exercise 2: PDOS• Plot the s and
Page 17 and 18: Exercise 3: Charge density of Si•
Page 19 and 20: Exercise 4: Bonding charge densityB
Page 21 and 22: Exercise 4: Bonding charge density
Page 23 and 24: Exercise 5: STM simulation• Set u
Page 25 and 26: Exercise 5: STM simulation• Set p
Page 27: Exercise 6: Si charge (using PWgui)

HANDS­ON TUTORIAL ON THE QUANTUM­ESPRESSO PACKAGE

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HANDSON TUTORIAL ON THE QUANTUMESPRESSO PACKAGE