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Program PWSCF v.7.2 starts on 23Oct2023 at 14:45:46
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
19814 MiB available memory on the printing compute node when the environment starts
Reading input from nscf1.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
Atomic positions and unit cell read from directory:
./BAs.save/
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 451 451 139 6423 6423 1067
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 9.1100 a.u.
unit-cell volume = 189.0145 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 9.110000 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 B read from file:
../../pseudo/B.pz-vbc.UPF
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 157 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for As read from file:
../../pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
B 3.00 10.81000 B ( 1.00)
As 5.00 74.92200 As( 1.00)
24 Sym. Ops. (no inversion) found (18 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( 0 1 -1 ) f =( 0.0000000 )
( 1 0 -1 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 )
( -1 0 1 ) ( 0.0000000 )
( -1 1 0 ) ( 0.0000000 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 0 -1 1 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 1 -1 0 ) ( 0.0000000 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
isym = 5 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s( 5) = ( -1 0 1 ) f =( 0.5000000 )
( -1 1 0 ) ( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 6 120 deg rotation - cart. axis [-1,1,1]
cryst. s( 6) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 7 120 deg rotation - cart. axis [1,1,-1]
cryst. s( 7) = ( 1 0 -1 ) f =( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
( 0 1 -1 ) ( 0.5000000 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
isym = 8 120 deg rotation - cart. axis [1,-1,1]
cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 -1 0 ) ( 0.5000000 )
( 0 -1 1 ) ( 0.0000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 9 120 deg rotation - cart. axis [1,1,1]
cryst. s( 9) = ( 0 0 -1 ) f =( 0.0000000 )
( 0 1 -1 ) ( 0.0000000 )
( 1 0 -1 ) ( 0.5000000 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
isym = 10 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(10) = ( -1 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.0000000 )
( -1 0 1 ) ( 0.0000000 )
cart. s(10) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
isym = 11 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(11) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 12 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 )
( 0 -1 1 ) ( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 1 0 -1 ) f =( 0.0000000 )
( 0 1 -1 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 -1 0 ) f =( 0.0000000 )
( 0 -1 1 ) ( 0.5000000 )
( 1 -1 0 ) ( 0.0000000 )
cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( -1 0 1 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.0000000 )
( -1 1 0 ) ( 0.0000000 )
cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
isym = 17 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s(17) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(17) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(18) = ( -1 0 0 ) f =( 0.5000000 )
( -1 1 0 ) ( 0.0000000 )
( -1 0 1 ) ( 0.0000000 )
cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 19 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(19) = ( 0 -1 1 ) f =( 0.0000000 )
( 1 -1 0 ) ( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
cart. s(19) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(20) = ( 0 1 -1 ) f =( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
( 1 0 -1 ) ( 0.5000000 )
cart. s(20) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
isym = 21 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s(21) = ( 1 -1 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 -1 1 ) ( 0.0000000 )
cart. s(21) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(22) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(23) = ( 0 0 -1 ) f =( 0.0000000 )
( 1 0 -1 ) ( 0.0000000 )
( 0 1 -1 ) ( 0.5000000 )
cart. s(23) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
isym = 24 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(24) = ( -1 1 0 ) f =( 0.5000000 )
( -1 0 1 ) ( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
point group T_d (-43m)
there are 5 classes
the character table:
E 8C3 3C2 6S4 6s_d
A_1 1.00 1.00 1.00 1.00 1.00
A_2 1.00 1.00 1.00 -1.00 -1.00
E 2.00 -1.00 2.00 0.00 0.00
T_1 3.00 0.00 -1.00 1.00 -1.00
T_2 3.00 0.00 -1.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
8C3 5 7 8 6 12 9 10 11
120 deg rotation - cart. axis [-1,-1,-1]
3C2 2 3 4
180 deg rotation - cart. axis [0,0,1]
6S4 15 16 20 19 23 24
inv. 90 deg rotation - cart. axis [0,0,-1]
6s_d 13 14 17 18 21 22
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
site n. atom positions (alat units)
1 B tau( 1) = ( -0.1250000 0.1250000 0.1250000 )
2 As tau( 2) = ( 0.1250000 -0.1250000 -0.1250000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 B tau( 1) = ( 0.1250000 0.1250000 0.1250000 )
2 As tau( 2) = ( -0.1250000 -0.1250000 -0.1250000 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.2500000
k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.2500000
k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 0.5000000), wk = 0.2500000
k( 3) = ( 0.0000000 0.5000000 0.0000000), wk = 0.2500000
k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.2500000
k( 5) = ( 0.5000000 0.0000000 0.0000000), wk = 0.2500000
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.2500000
k( 7) = ( 0.5000000 0.5000000 0.0000000), wk = 0.2500000
k( 8) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
Dense grid: 6423 G-vectors FFT dimensions: ( 30, 30, 30)
Dynamical RAM for wfc: 0.05 MB
Dynamical RAM for wfc (w. buffer): 0.05 MB
Dynamical RAM for str. fact: 0.20 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.06 MB
Dynamical RAM for qrad: 0.17 MB
Dynamical RAM for rho,v,vnew: 0.91 MB
Dynamical RAM for G-vectors: 0.42 MB
Dynamical RAM for h,s,v(r/c): 0.00 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.10 MB
Dynamical RAM for hpsi: 0.10 MB
Dynamical RAM for wfcinit/wfcrot: 0.20 MB
Estimated static dynamical RAM per process > 3.13 MB
Estimated max dynamical RAM per process > 3.33 MB
The potential is recalculated from file :
./BAs.save/charge-density
Starting wfcs are 8 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1 of 8
total cpu time spent up to now is 0.2 secs
Computing kpt #: 2 of 8
total cpu time spent up to now is 0.3 secs
Computing kpt #: 3 of 8
total cpu time spent up to now is 0.4 secs
Computing kpt #: 4 of 8
total cpu time spent up to now is 0.4 secs
Computing kpt #: 5 of 8
total cpu time spent up to now is 0.5 secs
Computing kpt #: 6 of 8
total cpu time spent up to now is 0.6 secs
Computing kpt #: 7 of 8
total cpu time spent up to now is 0.6 secs
Computing kpt #: 8 of 8
total cpu time spent up to now is 0.7 secs
ethr = 1.25E-08, avg # of iterations = 25.5
total cpu time spent up to now is 0.7 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-7.0116 8.0719 8.0719 8.0719
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000 0.5000-0.5000 ( 796 PWs) bands (ev):
-4.2921 -0.5320 6.3302 6.3302
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
-4.2921 -0.5320 6.3302 6.3302
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 1.0000 0.0000 ( 790 PWs) bands (ev):
-3.0689 -0.2352 4.1228 4.1228
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
-4.2921 -0.5320 6.3302 6.3302
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-1.0000 0.0000 0.0000 ( 790 PWs) bands (ev):
-3.0689 -0.2352 4.1228 4.1228
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.0000 1.0000 ( 790 PWs) bands (ev):
-3.0689 -0.2352 4.1228 4.1228
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
-4.2921 -0.5320 6.3302 6.3302
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): 8.0719
Writing all to output data dir ./BAs.save/
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
electrons : 0.59s CPU 0.60s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
wfcinit:wfcr : 0.05s CPU 0.05s WALL ( 8 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.59s CPU 0.60s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
v_xc : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 8 calls)
init_us_2:cp : 0.00s CPU 0.00s WALL ( 8 calls)
cegterg : 0.54s CPU 0.55s WALL ( 14 calls)
Called by sum_band:
Called by *egterg:
cdiaghg : 0.01s CPU 0.01s WALL ( 212 calls)
cegterg:over : 0.01s CPU 0.01s WALL ( 204 calls)
cegterg:upda : 0.01s CPU 0.01s WALL ( 204 calls)
cegterg:last : 0.01s CPU 0.01s WALL ( 193 calls)
h_psi : 0.54s CPU 0.55s WALL ( 226 calls)
g_psi : 0.01s CPU 0.01s WALL ( 204 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 226 calls)
vloc_psi : 0.53s CPU 0.54s WALL ( 226 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 226 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 226 calls)
fft : 0.00s CPU 0.01s WALL ( 3 calls)
fftw : 0.47s CPU 0.47s WALL ( 1620 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
PWSCF : 0.70s CPU 0.73s WALL
This run was terminated on: 14:45:47 23Oct2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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