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 4: Bonding charge density• Use the program chdens.x to subtract the charge densities of theAl(001) slab and of the O atom from the that one of the completesystem O/Al(001): (file: runOAl.chdiff)&inputnfile=3The first file isfilepp(1)='???', weight(1)=???the one for thefilepp(2)='???', weight(2)=???filepp(3)='???', weight(3)=??? O/Al(001) system3Diflag=??XCrySDenoutput_format=??fileout='OAl.chdensDIFF.xsf'/• Run the calculation: runchdens.diff
Exercise 4: Bonding charge density• Visualizing the output file with XCrysDen:xcrysden xsf OAl.chdensDIFF.xsfHint: see the isosurfaces by selecting: tools datagrid ok isovalue=0.003 render+/isovalue submit
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 and 18: Exercise 3: Charge density of Si•
Page 19: Exercise 4: Bonding charge densityB
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