HANDSON TUTORIAL ON THE QUANTUMESPRESSO PACKAGE

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Exercise 1: DOS of bulk Ni• Run the scf calculation for bulk Nirunni.scf• What happens? Why does the program stop? See the output file:more ni.scf.out• Add the required inputstarting_magnetization(1)=0.0… run again the simulation. Copy the output file:cp ni.scf.out ni.scf.out0magn• Modify the starting magnetization in runni.scfstarting_magnetization(1)=0.7… run again the simulation.runni.scf• Compare the total energies of the two simulations: do theydiffer? Why? What about the magnetization?
Page 4 and 5: Exercise 1: DOS• Edit the file ru
Page 6 and 7: Exercise 1: DOS• Plot the total d
Page 8 and 9: • Plot the integrated chargeExerc
Page 10 and 11: Exercise 2: PDOS of bulk Ni• Have
Page 12 and 13: Exercise 2: PDOS• Have a look at
Page 14 and 15: Exercise 3: Charge density of Si•
Page 16 and 17: Exercise 3: Charge density of Si•
Page 18 and 19: Exercise 3: Charge density of SiCal
Page 20 and 21: Exercise 4: Bonding charge density
Page 22 and 23: Exercise 5: STM simulationSimulatin
Page 24 and 25: Exercise 5: STM simulation• How t
Page 26 and 27: Exercise 5: STM simulation• Run t

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HANDSON TUTORIAL ON THE QUANTUMESPRESSO PACKAGE