HANDSON TUTORIAL ON THE QUANTUMESPRESSO PACKAGE

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$Using MKL, the Intel Math Kernel Library (v10.2.1.017) - ICHEC$

$Using MKL, the Intel Math Kernel Library (v11.0.0.079) - ICHEC$

Exercise 2: PDOS• Have a look at the output files containing the s and dcomponents of the PDOS:more ni.pdos_atm#1(Ni)_wfc#1(s)more ni.pdos_atm#1(Ni)_wfc#2(d)# E (eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E)5.000 0.378E05 0.222E05 0.378E05 0.222E055.100 0.177E04 0.115E04 0.177E04 0.115E045.200 0.589E04 0.425E04 0.589E04 0.425E045.300 0.137E03 0.110E03 0.137E03 0.110E035.400 0.221E03 0.199E03 0.221E03 0.199E035.500 0.247E03 0.249E03 0.247E03 0.249E035.600 0.831E04 0.176E03 0.831E04 0.176E035.700 0.102E02 0.489E03 0.102E02 0.489E035.800 0.491E02 0.331E02 0.491E02 0.331E025.900 0.126E01 0.996E02 0.126E01 0.996E02
Exercise 2: PDOS• Plot the s and d components of the DOS: gnuplotdos.gnu
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: Exercise 2: PDOS• Have a look at
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)

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HANDSON TUTORIAL ON THE QUANTUMESPRESSO PACKAGE