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

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Exercise 4: elongated supercell• Have a look at the script filerun-al.tet3• Modify the variables IBRAV, NAT, celldm(3), so that todouble the size of the tetragonal supercell in the z direction (doublethe c/a ratio and double the number of atoms).
Exercise 4: elongated supercell• Run the scf calculation (input=al.tet3.in) and check the total energyrun-al.tet3• Reduce the size of the k-point mesh along k_z:K_POINTS (automatic)12 12 5 1 1 1• Run the scf calculation again (be careful not to overwrite thefiles …). Fill up the following table. Comment the difference inthe total energies (per atom) of the 4 set of calculations:al.fcc.out al.tet.out al.tet3.out (12 12 10) al.tet3.out (12 12 5)-4.18739 -4.187028 ????? ????? -4.186958 ????? -4.187028
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 and 10: Exercise 1: cubic supercell•Add t
Page 11 and 12: Tetragonal supercellc’a’a
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: K-POINT SAMPLINGThe choice of the k
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

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

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