HANDSON TUTORIAL ON THE QUANTUMESPRESSO PACKAGE

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Exercise 2: PDOS of bulk Ni• Have a look at the input file for the PDOS calculation:more runpdos.in&inputppoutdir=‘$TMP_DIR/'prefix='ni'io_choice='both‘Emin=5.0, Emax=25.0, DeltaE=0.1ngauss=1, degauss=0.02/ … and run the PDOS calculation (projwfc.x):runni.pdos
Exercise 2: PDOS• Have a look at the output file ni.pdos.out:more ni.pdos.out… … … …Lowdin Charges:Atom # 1: total charge = 9.881 …spin up = 5.239 …spin down = 4.6426 …polarization = 0.5965 …Spilling Parameter: 0.0118
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: Exercise 1: DOS• More input varia
Page 13 and 14: Exercise 2: PDOS• Plot the s and
Page 15 and 16: Exercise 3: Charge density of Si•
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