Reference: Density Functional Theory: A Practical Introduction, David Sholl, Janice A. Steckel, Chapter 2, Page No. 48
Section 2.2 The fcc Cu calculations in Fig. 2.3 used a cubic supercell with 4 Cu atoms, a cutoff energy of 292 eV, and 12 x 12 x 12 k points.
I approached this problem like this,
[cu_fcc.vcr.in]
&CONTROL
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = '../outdir' ,
pseudo_dir = '../pseudo' ,
prefix = 'cu' ,
/
&SYSTEM
ibrav = 2,
celldm(1) = 4.91,
nat = 4,
ntyp = 1,
ecutwfc = 21 ,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'gaussian' ,
/
&ELECTRONS
/
&IONS
/
&CELL
cell_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
Cu 63.55000 Cu.pbe-kjpaw.UPF
ATOMIC_POSITIONS {alat}
Cu 0.000000000 0.000000000 0.000000000
Cu 0.500000000 0.000000000 0.500000000
Cu 0.000000000 0.500000000 0.500000000
Cu 0.500000000 0.500000000 0.000000000
K_POINTS automatic
12 12 12 0 0 0
[cu_fcc.vcr.out]
Program PWSCF v.6.8 starts on 27Sep2021 at 20:15:59
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
2319 MiB available memory on the printing compute node when the environment starts
Reading input from cu_fcc.vcr.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine check_atoms (1):
atoms # 1 and # 2 differ by lattice vector ( 0,-1, 1) in crystal axis
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Unfortunately, Am getting an error, which is posted above. Where is the problem in my input file?
Edit 1:
As suggested by @tyberius, I changed the values from 0.5 to 0.25 and re-run the calculations. Now am getting a different error.
[cu_fcc.vcr.out]
Program PWSCF v.6.8 starts on 27Sep2021 at 22:43:53
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
934 MiB available memory on the printing compute node when the environment starts
Reading input from cu_fcc.vcr.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 73 73 31 387 387 113
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 4.9100 a.u.
unit-cell volume = 29.5927 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 44.00
number of Kohn-Sham states= 26
kinetic-energy cutoff = 21.0000 Ry
charge density cutoff = 84.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
press convergence thresh. = 5.0E-01
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
nstep = 50
celldm(1)= 4.910000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Cu read from file:
../pseudo/Cu.pbe-kjpaw.UPF
MD5 check sum: fe769b0ab65dca5f3352e2411ad4c6f8
Pseudo is Projector augmented-wave + core cor, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1199 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 0
l(4) = 0
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 63.55000 Cu( 1.00)
48 Sym. Ops., with inversion, found (36 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Cu tau( 2) = ( 0.2500000 0.0000000 0.2500000 )
3 Cu tau( 3) = ( 0.0000000 0.2500000 0.2500000 )
4 Cu tau( 4) = ( 0.2500000 0.2500000 0.0000000 )
number of k points= 72 Gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011574
k( 2) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0092593
k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593
k( 4) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0092593
k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593
k( 6) = ( -0.4166667 0.4166667 -0.4166667), wk = 0.0092593
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0046296
k( 8) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444
k( 9) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0277778
k( 10) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0277778
k( 11) = ( -0.2500000 0.4166667 -0.2500000), wk = 0.0277778
k( 12) = ( -0.3333333 0.5000000 -0.3333333), wk = 0.0277778
k( 13) = ( 0.5833333 -0.4166667 0.5833333), wk = 0.0277778
k( 14) = ( 0.5000000 -0.3333333 0.5000000), wk = 0.0277778
k( 15) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0277778
k( 16) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0277778
k( 17) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0277778
k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0138889
k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444
k( 20) = ( -0.0833333 0.4166667 -0.0833333), wk = 0.0277778
k( 21) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0277778
k( 22) = ( -0.2500000 0.5833333 -0.2500000), wk = 0.0277778
k( 23) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0277778
k( 24) = ( 0.5833333 -0.2500000 0.5833333), wk = 0.0277778
k( 25) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0277778
k( 26) = ( 0.4166667 -0.0833333 0.4166667), wk = 0.0277778
k( 27) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0138889
k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0069444
k( 29) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0277778
k( 30) = ( -0.1666667 0.6666667 -0.1666667), wk = 0.0277778
k( 31) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0277778
k( 32) = ( 0.6666667 -0.1666667 0.6666667), wk = 0.0277778
k( 33) = ( 0.5833333 -0.0833333 0.5833333), wk = 0.0277778
k( 34) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0138889
k( 35) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0069444
k( 36) = ( -0.0833333 0.7500000 -0.0833333), wk = 0.0277778
k( 37) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0277778
k( 38) = ( 0.7500000 -0.0833333 0.7500000), wk = 0.0277778
k( 39) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0138889
k( 40) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0069444
k( 41) = ( 0.9166667 -0.0833333 0.9166667), wk = 0.0277778
k( 42) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0138889
k( 43) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0034722
k( 44) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0277778
k( 45) = ( -0.2500000 0.4166667 -0.0833333), wk = 0.0555556
k( 46) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0555556
k( 47) = ( 0.5833333 -0.4166667 0.7500000), wk = 0.0555556
k( 48) = ( 0.5000000 -0.3333333 0.6666667), wk = 0.0277778
k( 49) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0277778
k( 50) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0555556
k( 51) = ( 0.6666667 -0.3333333 0.8333333), wk = 0.0555556
k( 52) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0555556
k( 53) = ( 0.5000000 -0.1666667 0.6666667), wk = 0.0555556
k( 54) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0555556
k( 55) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0277778
k( 56) = ( -0.1666667 0.6666667 -0.0000000), wk = 0.0277778
k( 57) = ( 0.7500000 -0.2500000 0.9166667), wk = 0.0555556
k( 58) = ( 0.6666667 -0.1666667 0.8333333), wk = 0.0555556
k( 59) = ( 0.5833333 -0.0833333 0.7500000), wk = 0.0555556
k( 60) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0277778
k( 61) = ( 0.8333333 -0.1666667 1.0000000), wk = 0.0277778
k( 62) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0555556
k( 63) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0277778
k( 64) = ( -0.1666667 -1.0000000 -0.0000000), wk = 0.0138889
k( 65) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0277778
k( 66) = ( 0.5833333 -0.2500000 0.9166667), wk = 0.0555556
k( 67) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0277778
k( 68) = ( 0.6666667 -0.1666667 1.0000000), wk = 0.0277778
k( 69) = ( 0.5833333 -0.0833333 0.9166667), wk = 0.0555556
k( 70) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0277778
k( 71) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0138889
k( 72) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0069444
Dense grid: 387 G-vectors FFT dimensions: ( 12, 12, 12)
Estimated max dynamical RAM per process > 4.38 MB
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine memory_report (1):
more bands than PWs!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...