HANDSON TUTORIAL ON THE QUANTUMESPRESSO PACKAGE

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Exercise 3: Charge density of SiCalculate and plot the charge density of Si on the (110) plane:• cp runsi.pp to runsi.pp110• Modify the input file so that to define the (110) planee1(1)=?, e1(2)=?, e1(3)=?,e2(1)=?, e2(2)=?, e2(3)=?,…fileout='si.charge110.dat'• Run the pp.x calculation: runsi.pp110Run the plotrho.x program and visualize the result: runsi.plot
Exercise 4: Bonding charge densityBonding charge density of an O atom on the Al (001) surface• Run the following script: runAlOOAlscfpp &It follows the step seen in Ex 3 to calculate the charge densities of:1) an O atom adsorbed on an Al(001) slab,2) an Al(001) slab,3) an O atom.• Compare the atomic coordinatesof the O atom in the fileO.scf.out with those inOAl.scf.out. What do younotice? Why are they so?
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 and 14: Exercise 2: PDOS• Plot the s and
Page 15 and 16: Exercise 3: Charge density of Si•
Page 17: Exercise 3: Charge density of Si•
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