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 1: DOS• Edit the file runni.nscf:increase the number of bands to 8: nbnd=8and the set a denser kpoint mesh: 12 12 12 0 0 0Run the nscf calculation for bulk Ni: runni.nscf• Have a look at the input file for the DOS calculation:more runni.dos&inputppoutdir=‘$TMP/DIR'prefix='ni'fildos='ni.dos'Emin=5.0, Emax=25.0, DeltaE=0.1/… and run the DOS calculation:runni.dosin eV!
Exercise 1: DOS• Have a look at the output file containing the DOS: ni.dosmore ni.dos# E (eV) dosup(E) dosdw(E) Int dos(E)5.000 0.3790E05 0.2225E05 0.6015E065.100 0.1772E04 0.1149E04 0.3523E055.200 0.5902E04 0.4251E04 0.1368E045.300 0.1373E03 0.1105E03 0.3846E045.400 0.2211E03 0.1989E03 0.8046E045.500 0.2479E03 0.2498E03 0.1302E035.600 0.8376E04 0.1768E03 0.1563E035.700 0.1017E02 0.4889E03 0.5688E05…
Page 3: Exercise 1: DOS of bulk Ni• Run 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 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