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 5: STM simulation• Run the postprocessing simulation:runAlAs.stm• Visualize the output file with the XCrysDen package:xcrysden –xsf AlAs1101.0.xsf
Exercise 6: Si charge (using PWgui)• from SCF calculation of Si bulk to visualization of its chargedensity with xcrysden. Use pwgui to construct appropriateinput files and run the necessary calculations:– SCF calculation: use pw.x program– postprocessing: use pp.x program (select the “chargedensity”,and transform the chargedensity to XSF format,suitable for xcrysden)– visualize the calculated charge density stored in file.xsfwith xcrysden
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 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: Exercise 5: STM simulation• Set p

HANDS­ON TUTORIAL ON THE QUANTUM­ESPRESSO PACKAGE

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HANDSON TUTORIAL ON THE QUANTUMESPRESSO PACKAGE