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Program PWSCF v.7.2 starts on 5Mar2026 at 21:20: 6
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 8 processors
MPI processes distributed on 1 nodes
3202 MiB available memory on the printing compute node when the environment starts
Reading input from scf.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
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 8
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 379 379 121 4909 4909 941
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 4.7664 a.u.
unit-cell volume = 76.5678 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-13
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 4.766362 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) = ( 0.000000 0.707107 0.707107 )
a(2) = ( 0.707107 0.000000 0.707107 )
a(3) = ( 0.707107 0.707107 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -0.707107 0.707107 0.707107 )
b(2) = ( 0.707107 -0.707107 0.707107 )
b(3) = ( 0.707107 0.707107 -0.707107 )
PseudoPot. # 1 for C read from file:
../pseudos/C.upf
MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1248 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
C 4.00 12.01100 C ( 1.00)
48 Sym. Ops., with inversion, found (24 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 )
( 1 0 -1 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( -1 0 0 )
( -1 0 1 )
( -1 1 0 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 )
( 0 -1 1 ) ( -0.2500000 )
( 0 0 1 ) ( -0.2500000 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 )
( -1 0 0 ) ( -0.2500000 )
( 0 0 -1 ) ( -0.2500000 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 )
( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 )
( 0 1 -1 ) ( -0.2500000 )
( -1 1 0 ) ( -0.2500000 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 )
( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 )
( 1 0 0 ) ( -0.2500000 )
( 1 -1 0 ) ( -0.2500000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
isym = 9 180 deg rotation - cart. axis [1,0,1]
cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 )
( 0 1 0 ) ( -0.2500000 )
( 0 1 -1 ) ( -0.2500000 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
isym = 10 180 deg rotation - cart. axis [-1,0,1]
cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 )
( 0 -1 0 ) ( -0.2500000 )
( -1 0 0 ) ( -0.2500000 )
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
isym = 11 90 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 )
( -1 0 1 ) ( -0.2500000 )
( 0 -1 1 ) ( -0.2500000 )
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
isym = 12 90 deg rotation - cart. axis [0,-1,0]
cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 )
( 1 0 -1 ) ( -0.2500000 )
( 1 0 0 ) ( -0.2500000 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
isym = 13 180 deg rotation - cart. axis [0,1,1]
cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 )
( 1 -1 0 ) ( -0.2500000 )
( 1 0 -1 ) ( -0.2500000 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
isym = 14 180 deg rotation - cart. axis [0,1,-1]
cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 )
( 0 0 -1 ) ( -0.2500000 )
( 0 -1 0 ) ( -0.2500000 )
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
isym = 15 90 deg rotation - cart. axis [-1,0,0]
cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 )
( 0 0 1 ) ( -0.2500000 )
( -1 0 1 ) ( -0.2500000 )
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
isym = 16 90 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 )
( -1 1 0 ) ( -0.2500000 )
( 0 1 0 ) ( -0.2500000 )
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(17) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 18 120 deg rotation - cart. axis [-1,1,1]
cryst. s(18) = ( 1 -1 0 )
( 0 -1 1 )
( 0 -1 0 )
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 19 120 deg rotation - cart. axis [1,1,-1]
cryst. s(19) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 20 120 deg rotation - cart. axis [1,-1,1]
cryst. s(20) = ( 0 0 -1 )
( 0 1 -1 )
( 1 0 -1 )
cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 21 120 deg rotation - cart. axis [1,1,1]
cryst. s(21) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 22 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(22) = ( -1 0 1 )
( -1 1 0 )
( -1 0 0 )
cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(23) = ( 1 0 -1 )
( 0 0 -1 )
( 0 1 -1 )
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(24) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 25 inversion
cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 )
( 0 -1 0 ) ( -0.2500000 )
( 0 0 -1 ) ( -0.2500000 )
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 )
( -1 0 1 ) ( -0.2500000 )
( 0 0 1 ) ( -0.2500000 )
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 )
( 0 1 0 ) ( -0.2500000 )
( -1 1 0 ) ( -0.2500000 )
cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 )
( 1 0 -1 ) ( -0.2500000 )
( 1 -1 0 ) ( -0.2500000 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(29) = ( 1 0 -1 )
( 0 1 -1 )
( 0 0 -1 )
cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(30) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(31) = ( 0 -1 0 )
( 0 -1 1 )
( 1 -1 0 )
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(32) = ( -1 0 1 )
( -1 0 0 )
( -1 1 0 )
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s(33) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(34) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(35) = ( 0 0 -1 )
( 1 0 -1 )
( 0 1 -1 )
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(36) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s(37) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(38) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(39) = ( 0 1 -1 )
( 0 0 -1 )
( 1 0 -1 )
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(40) = ( 0 -1 1 )
( 1 -1 0 )
( 0 -1 0 )
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 )
( -1 0 0 ) ( -0.2500000 )
( 0 -1 0 ) ( -0.2500000 )
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 )
( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 )
( 0 1 -1 ) ( -0.2500000 )
( 0 1 0 ) ( -0.2500000 )
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 )
( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 )
( 1 0 0 ) ( -0.2500000 )
( 1 0 -1 ) ( -0.2500000 )
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 )
( 0 -1 1 ) ( -0.2500000 )
( -1 0 1 ) ( -0.2500000 )
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 )
( 0 0 -1 ) ( -0.2500000 )
( -1 0 0 ) ( -0.2500000 )
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 )
( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 )
( 1 -1 0 ) ( -0.2500000 )
( 1 0 0 ) ( -0.2500000 )
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 )
( 0 0 1 ) ( -0.2500000 )
( 0 -1 1 ) ( -0.2500000 )
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 )
( -1 1 0 ) ( -0.2500000 )
( 0 1 -1 ) ( -0.2500000 )
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 )
( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.3535534 0.3535534 0.3535534 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 16
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0740741
k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0740741
k( 4) = ( -0.3535534 -0.3535534 0.3535534), wk = 0.0370370
k( 5) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0555556
k( 6) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.2222222
k( 7) = ( -0.2357023 -0.4714045 0.4714045), wk = 0.2222222
k( 8) = ( -0.1178511 -0.3535534 0.3535534), wk = 0.2222222
k( 9) = ( 0.0000000 -0.2357023 0.2357023), wk = 0.1111111
k( 10) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0555556
k( 11) = ( -0.1178511 -0.5892557 0.5892557), wk = 0.2222222
k( 12) = ( -0.0000000 -0.4714045 0.4714045), wk = 0.1111111
k( 13) = ( -0.7071068 0.0000000 0.0000000), wk = 0.0277778
k( 14) = ( -0.2357023 -0.4714045 0.7071068), wk = 0.2222222
k( 15) = ( -0.1178511 -0.3535534 0.5892557), wk = 0.2222222
k( 16) = ( -0.7071068 0.2357023 0.0000000), wk = 0.1111111
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0740741
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741
k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0370370
k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556
k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222
k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.2222222
k( 8) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.2222222
k( 9) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.1111111
k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556
k( 11) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.2222222
k( 12) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.1111111
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778
k( 14) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222
k( 15) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.2222222
k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.1111111
Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24)
Dynamical RAM for wfc: 0.04 MB
Dynamical RAM for wfc (w. buffer): 0.11 MB
Dynamical RAM for str. fact: 0.07 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.15 MB
Dynamical RAM for qrad: 0.36 MB
Dynamical RAM for rho,v,vnew: 0.54 MB
Dynamical RAM for rhoin: 0.18 MB
Dynamical RAM for rho*nmix: 1.20 MB
Dynamical RAM for G-vectors: 0.32 MB
Dynamical RAM for h,s,v(r/c): 0.00 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.07 MB
Dynamical RAM for hpsi: 0.07 MB
Dynamical RAM for wfcinit/wfcrot: 0.15 MB
Estimated static dynamical RAM per process > 2.40 MB
Estimated max dynamical RAM per process > 3.75 MB
Estimated total dynamical RAM > 21.64 MB
Initial potential from superposition of free atoms
starting charge 7.9999, renormalised to 8.0000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
65 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
3094 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -24.06019802 Ry
estimated scf accuracy < 0.10742071 Ry
iteration # 2 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
68 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
3090 MiB available memory on the node where the printing process lives
------------------
ethr = 1.34E-03, avg # of iterations = 1.4
total cpu time spent up to now is 0.1 secs
total energy = -24.06650442 Ry
estimated scf accuracy < 0.00376309 Ry
iteration # 3 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
68 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
3090 MiB available memory on the node where the printing process lives
------------------
ethr = 4.70E-05, avg # of iterations = 2.8
total cpu time spent up to now is 0.1 secs
total energy = -24.06800392 Ry
estimated scf accuracy < 0.00008171 Ry
iteration # 4 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
68 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
3088 MiB available memory on the node where the printing process lives
------------------
ethr = 1.02E-06, avg # of iterations = 4.7
total cpu time spent up to now is 0.1 secs
total energy = -24.06809297 Ry
estimated scf accuracy < 0.00001207 Ry
iteration # 5 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
69 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
3088 MiB available memory on the node where the printing process lives
------------------
ethr = 1.51E-07, avg # of iterations = 2.6
total cpu time spent up to now is 0.1 secs
total energy = -24.06809607 Ry
estimated scf accuracy < 0.00000091 Ry
iteration # 6 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
69 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
3088 MiB available memory on the node where the printing process lives
------------------
ethr = 1.14E-08, avg # of iterations = 2.9
total cpu time spent up to now is 0.2 secs
total energy = -24.06809633 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 7 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
69 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
3088 MiB available memory on the node where the printing process lives
------------------
ethr = 1.83E-10, avg # of iterations = 4.6
total cpu time spent up to now is 0.2 secs
total energy = -24.06809635 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 8 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
69 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
3087 MiB available memory on the node where the printing process lives
------------------
ethr = 2.00E-11, avg # of iterations = 3.4
total cpu time spent up to now is 0.2 secs
total energy = -24.06809635 Ry
estimated scf accuracy < 1.1E-10 Ry
iteration # 9 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
69 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
3087 MiB available memory on the node where the printing process lives
------------------
ethr = 1.36E-12, avg # of iterations = 3.5
total cpu time spent up to now is 0.2 secs
total energy = -24.06809635 Ry
estimated scf accuracy < 1.2E-12 Ry
iteration # 10 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
69 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
3087 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-13, avg # of iterations = 3.1
total cpu time spent up to now is 0.2 secs
total energy = -24.06809635 Ry
estimated scf accuracy < 4.8E-13 Ry
iteration # 11 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
69 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
3087 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev):
-8.1313 13.3647 13.3647 13.3647
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.1179 0.1179-0.1179 ( 585 PWs) bands (ev):
-7.3648 9.6105 12.3476 12.3476
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2357 0.2357-0.2357 ( 601 PWs) bands (ev):
-5.1170 3.9808 11.0429 11.0429
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.3536-0.3536 0.3536 ( 610 PWs) bands (ev):
-2.3576 -0.0282 10.5580 10.5580
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2357 0.0000 0.0000 ( 584 PWs) bands (ev):
-7.1100 10.7963 10.7963 11.1284
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.3536 0.1179-0.1179 ( 606 PWs) bands (ev):
-5.3541 6.1309 9.5240 9.9339
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2357-0.4714 0.4714 ( 606 PWs) bands (ev):
-2.3798 1.3352 8.3687 9.3892
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.1179-0.3536 0.3536 ( 596 PWs) bands (ev):
-3.4458 2.8139 7.6831 10.4003
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-0.2357 0.2357 ( 596 PWs) bands (ev):
-6.1030 7.6608 8.5528 11.9909
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.4714 0.0000 0.0000 ( 612 PWs) bands (ev):
-4.1120 6.1719 8.0419 8.0419
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.1179-0.5893 0.5893 ( 603 PWs) bands (ev):
-1.5297 3.1272 5.7038 7.7135
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.0000-0.4714 0.4714 ( 606 PWs) bands (ev):
-0.7103 2.4097 3.9790 8.6687
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.7071 0.0000 0.0000 ( 620 PWs) bands (ev):
0.5808 0.5808 7.0497 7.0497
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2357-0.4714 0.7071 ( 598 PWs) bands (ev):
-3.1761 4.6571 6.0438 8.5552
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.1179-0.3536 0.5893 ( 608 PWs) bands (ev):
-0.5802 1.6326 5.5312 7.4308
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.7071 0.2357 0.0000 ( 600 PWs) bands (ev):
1.1243 1.1243 5.5460 5.5460
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): 13.3647
! total energy = -24.06809635 Ry
estimated scf accuracy < 1.3E-14 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.25150505 Ry
hartree contribution = 1.93107028 Ry
xc contribution = -8.67784732 Ry
ewald contribution = -25.57282436 Ry
convergence has been achieved in 11 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000
The non-local contrib. to forces
atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000
atom 2 type 1 force = -0.00000000 0.00000000 0.00000000
The ionic contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000
The local contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000
The core correction contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Writing all to output data dir ./tmp/diamond.save/
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.18s CPU 0.19s WALL ( 1 calls)
forces : 0.00s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls)
wfcinit:wfcr : 0.00s CPU 0.00s WALL ( 2 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.09s CPU 0.10s WALL ( 11 calls)
sum_band : 0.02s CPU 0.02s WALL ( 11 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls)
v_h : 0.00s CPU 0.00s WALL ( 12 calls)
v_xc : 0.03s CPU 0.04s WALL ( 13 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 48 calls)
init_us_2:cp : 0.00s CPU 0.00s WALL ( 48 calls)
cegterg : 0.06s CPU 0.06s WALL ( 22 calls)
Called by sum_band:
sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls)
sum_band:loo : 0.01s CPU 0.01s WALL ( 11 calls)
sum_band:buf : 0.00s CPU 0.00s WALL ( 22 calls)
sum_band:ini : 0.00s CPU 0.00s WALL ( 22 calls)
Called by *egterg:
cdiaghg : 0.00s CPU 0.00s WALL ( 93 calls)
cegterg:over : 0.00s CPU 0.00s WALL ( 71 calls)
cegterg:upda : 0.00s CPU 0.00s WALL ( 71 calls)
cegterg:last : 0.00s CPU 0.00s WALL ( 54 calls)
h_psi : 0.05s CPU 0.06s WALL ( 95 calls)
g_psi : 0.00s CPU 0.00s WALL ( 71 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 95 calls)
vloc_psi : 0.05s CPU 0.05s WALL ( 95 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 95 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 103 calls)
fft : 0.01s CPU 0.01s WALL ( 130 calls)
ffts : 0.00s CPU 0.00s WALL ( 11 calls)
fftw : 0.05s CPU 0.05s WALL ( 676 calls)
Parallel routines
PWSCF : 0.24s CPU 0.27s WALL
This run was terminated on: 21:20: 7 5Mar2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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