HANDS-ON TUTORIAL ON THE PWscf/FPMD/CP ... - democritos

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ATOMIC_POSITI<strong>ON</strong>SAtomic positions in the supercell can be defined in 4 ways:1. in units of ALAT (this is the default) (alat)2. in crystal coordinates (crystal)3. In bohr (bohr)4. In Angstrom (angstrom)The unit is defined by specifying the right flag asATOMIC_POSITI<strong>ON</strong>S (crystal)
Tetragonal supercellc’a’a
Page 1 and 2: HANDS-ON TUTORIAL ON THEPWscf/FPMD/
Page 3 and 4: ulk Al: cubic fcc and sc bravais la
Page 5 and 6: Al surfacest bravais lattice
Page 7 and 8: ibrav structure celldm(2)-celldm(6)
Page 9: Exercise 1: cubic supercell•Add t
Page 13 and 14: ATOMIC_POSITIONS (alat)c’Al2a’A
Page 15 and 16: Exercise 3: crystal coordinates•
Page 17 and 18: Exercise 3: tetragonal supercells
Page 19 and 20: K-POINT SAMPLINGThe choice of the k
Page 21 and 22: Exercise 4: elongated supercell•
Page 23 and 24: Exercise 6: isolated moleculeSimula
Page 25 and 26: Exercise 7: energy-volume
Page 27 and 28: Exercise 7: energy-volume•Write t
Page 29 and 30: Exercise 7: energy-volume
Page 31 and 32: PseudopotentialsYou get psudopotent
Page 33 and 34: Pseudopotentials! Different xc func
Page 35 and 36: Pseudopotentials• Where to get th
Page 37 and 38: Example 8: improving convergency•
Page 39 and 40: Exercise 9: DOS• Run the scf calc
Page 41 and 42: Exercise 9: DOS• Have a look at t
Page 43 and 44: Exercise 10: PDOS• Have a look at
Page 45 and 46: Exercise 10: PDOS• Plot the s and
Page 47 and 48: • Set up the input file for the p
Page 49 and 50: Exercise 11: STM images• Producin
Page 51 and 52: Exercise 11: STM images• Visualiz
Page 53 and 54: Ionic relaxationSteepest Descent mi
Page 61 and 62:
Exercise 12: surface relaxationStru
Page 63 and 64:
Exercise 13: molecular relaxationFi
Page 65:
Exercise 14: molecular dinamics
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HANDS-ON TUTORIAL ON THE PWscf/FPMD/CP ... - democritos

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