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+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
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shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.7 starts on 5Mar2026 at 21:20:42
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
3347 MiB available memory on the printing compute node when the environment starts
Reading input from epw0.in
Title line not specified: using 'default'.
No temperature supplied. Setting temps(:) to 300 K.
Reading xml data from directory:
./tmp/diamond.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 379 379 139 4909 4909 1037
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions
default
bravais-lattice index = 0
lattice parameter (a_0) = 4.7664 a.u.
unit-cell volume = 76.5678 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 4.76636 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.0000 0.7071 0.7071 )
a(2) = ( 0.7071 0.0000 0.7071 )
a(3) = ( 0.7071 0.7071 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -0.7071 0.7071 0.7071 )
b(2) = ( 0.7071 -0.7071 0.7071 )
b(3) = ( 0.7071 0.7071 -0.7071 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 C 12.0110 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 C 12.0110 tau( 2) = ( 0.35355 0.35355 0.35355 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 138.1101 ( 4909 G-vectors) FFT grid: ( 24, 24, 24)
number of k points= 216
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593
k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593
k( 4) = ( 0.3535534 0.3535534 -0.3535534), wk = 0.0092593
k( 5) = ( 0.4714045 0.4714045 -0.4714045), wk = 0.0092593
k( 6) = ( 0.5892557 0.5892557 -0.5892557), wk = 0.0092593
k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593
k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593
k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593
k( 10) = ( 0.4714045 0.2357023 -0.2357023), wk = 0.0092593
k( 11) = ( 0.5892557 0.3535534 -0.3535534), wk = 0.0092593
k( 12) = ( 0.7071068 0.4714045 -0.4714045), wk = 0.0092593
k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593
k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593
k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593
k( 16) = ( 0.5892557 0.1178511 -0.1178511), wk = 0.0092593
k( 17) = ( 0.7071068 0.2357023 -0.2357023), wk = 0.0092593
k( 18) = ( 0.8249579 0.3535534 -0.3535534), wk = 0.0092593
k( 19) = ( 0.3535534 -0.3535534 0.3535534), wk = 0.0092593
k( 20) = ( 0.4714045 -0.2357023 0.2357023), wk = 0.0092593
k( 21) = ( 0.5892557 -0.1178511 0.1178511), wk = 0.0092593
k( 22) = ( 0.7071068 0.0000000 0.0000000), wk = 0.0092593
k( 23) = ( 0.8249579 0.1178511 -0.1178511), wk = 0.0092593
k( 24) = ( 0.9428090 0.2357023 -0.2357023), wk = 0.0092593
k( 25) = ( 0.4714045 -0.4714045 0.4714045), wk = 0.0092593
k( 26) = ( 0.5892557 -0.3535534 0.3535534), wk = 0.0092593
k( 27) = ( 0.7071068 -0.2357023 0.2357023), wk = 0.0092593
k( 28) = ( 0.8249579 -0.1178511 0.1178511), wk = 0.0092593
k( 29) = ( 0.9428090 0.0000000 0.0000000), wk = 0.0092593
k( 30) = ( 1.0606602 0.1178511 -0.1178511), wk = 0.0092593
k( 31) = ( 0.5892557 -0.5892557 0.5892557), wk = 0.0092593
k( 32) = ( 0.7071068 -0.4714045 0.4714045), wk = 0.0092593
k( 33) = ( 0.8249579 -0.3535534 0.3535534), wk = 0.0092593
k( 34) = ( 0.9428090 -0.2357023 0.2357023), wk = 0.0092593
k( 35) = ( 1.0606602 -0.1178511 0.1178511), wk = 0.0092593
k( 36) = ( 1.1785113 0.0000000 0.0000000), wk = 0.0092593
k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593
k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593
k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593
k( 40) = ( 0.2357023 0.4714045 -0.2357023), wk = 0.0092593
k( 41) = ( 0.3535534 0.5892557 -0.3535534), wk = 0.0092593
k( 42) = ( 0.4714045 0.7071068 -0.4714045), wk = 0.0092593
k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593
k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593
k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593
k( 46) = ( 0.3535534 0.3535534 -0.1178511), wk = 0.0092593
k( 47) = ( 0.4714045 0.4714045 -0.2357023), wk = 0.0092593
k( 48) = ( 0.5892557 0.5892557 -0.3535534), wk = 0.0092593
k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593
k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593
k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593
k( 52) = ( 0.4714045 0.2357023 0.0000000), wk = 0.0092593
k( 53) = ( 0.5892557 0.3535534 -0.1178511), wk = 0.0092593
k( 54) = ( 0.7071068 0.4714045 -0.2357023), wk = 0.0092593
k( 55) = ( 0.2357023 -0.2357023 0.4714045), wk = 0.0092593
k( 56) = ( 0.3535534 -0.1178511 0.3535534), wk = 0.0092593
k( 57) = ( 0.4714045 0.0000000 0.2357023), wk = 0.0092593
k( 58) = ( 0.5892557 0.1178511 0.1178511), wk = 0.0092593
k( 59) = ( 0.7071068 0.2357023 0.0000000), wk = 0.0092593
k( 60) = ( 0.8249579 0.3535534 -0.1178511), wk = 0.0092593
k( 61) = ( 0.3535534 -0.3535534 0.5892557), wk = 0.0092593
k( 62) = ( 0.4714045 -0.2357023 0.4714045), wk = 0.0092593
k( 63) = ( 0.5892557 -0.1178511 0.3535534), wk = 0.0092593
k( 64) = ( 0.7071068 -0.0000000 0.2357023), wk = 0.0092593
k( 65) = ( 0.8249579 0.1178511 0.1178511), wk = 0.0092593
k( 66) = ( 0.9428090 0.2357023 0.0000000), wk = 0.0092593
k( 67) = ( 0.4714045 -0.4714045 0.7071068), wk = 0.0092593
k( 68) = ( 0.5892557 -0.3535534 0.5892557), wk = 0.0092593
k( 69) = ( 0.7071068 -0.2357023 0.4714045), wk = 0.0092593
k( 70) = ( 0.8249579 -0.1178511 0.3535534), wk = 0.0092593
k( 71) = ( 0.9428090 0.0000000 0.2357023), wk = 0.0092593
k( 72) = ( 1.0606602 0.1178511 0.1178511), wk = 0.0092593
k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593
k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593
k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593
k( 76) = ( 0.1178511 0.5892557 -0.1178511), wk = 0.0092593
k( 77) = ( 0.2357023 0.7071068 -0.2357023), wk = 0.0092593
k( 78) = ( 0.3535534 0.8249579 -0.3535534), wk = 0.0092593
k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593
k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593
k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593
k( 82) = ( 0.2357023 0.4714045 0.0000000), wk = 0.0092593
k( 83) = ( 0.3535534 0.5892557 -0.1178511), wk = 0.0092593
k( 84) = ( 0.4714045 0.7071068 -0.2357023), wk = 0.0092593
k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593
k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593
k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593
k( 88) = ( 0.3535534 0.3535534 0.1178511), wk = 0.0092593
k( 89) = ( 0.4714045 0.4714045 -0.0000000), wk = 0.0092593
k( 90) = ( 0.5892557 0.5892557 -0.1178511), wk = 0.0092593
k( 91) = ( 0.1178511 -0.1178511 0.5892557), wk = 0.0092593
k( 92) = ( 0.2357023 0.0000000 0.4714045), wk = 0.0092593
k( 93) = ( 0.3535534 0.1178511 0.3535534), wk = 0.0092593
k( 94) = ( 0.4714045 0.2357023 0.2357023), wk = 0.0092593
k( 95) = ( 0.5892557 0.3535534 0.1178511), wk = 0.0092593
k( 96) = ( 0.7071068 0.4714045 0.0000000), wk = 0.0092593
k( 97) = ( 0.2357023 -0.2357023 0.7071068), wk = 0.0092593
k( 98) = ( 0.3535534 -0.1178511 0.5892557), wk = 0.0092593
k( 99) = ( 0.4714045 -0.0000000 0.4714045), wk = 0.0092593
k( 100) = ( 0.5892557 0.1178511 0.3535534), wk = 0.0092593
k( 101) = ( 0.7071068 0.2357023 0.2357023), wk = 0.0092593
k( 102) = ( 0.8249579 0.3535534 0.1178511), wk = 0.0092593
k( 103) = ( 0.3535534 -0.3535534 0.8249579), wk = 0.0092593
k( 104) = ( 0.4714045 -0.2357023 0.7071068), wk = 0.0092593
k( 105) = ( 0.5892557 -0.1178511 0.5892557), wk = 0.0092593
k( 106) = ( 0.7071068 0.0000000 0.4714045), wk = 0.0092593
k( 107) = ( 0.8249579 0.1178511 0.3535534), wk = 0.0092593
k( 108) = ( 0.9428090 0.2357023 0.2357023), wk = 0.0092593
k( 109) = ( -0.3535534 0.3535534 0.3535534), wk = 0.0092593
k( 110) = ( -0.2357023 0.4714045 0.2357023), wk = 0.0092593
k( 111) = ( -0.1178511 0.5892557 0.1178511), wk = 0.0092593
k( 112) = ( 0.0000000 0.7071068 0.0000000), wk = 0.0092593
k( 113) = ( 0.1178511 0.8249579 -0.1178511), wk = 0.0092593
k( 114) = ( 0.2357023 0.9428090 -0.2357023), wk = 0.0092593
k( 115) = ( -0.2357023 0.2357023 0.4714045), wk = 0.0092593
k( 116) = ( -0.1178511 0.3535534 0.3535534), wk = 0.0092593
k( 117) = ( 0.0000000 0.4714045 0.2357023), wk = 0.0092593
k( 118) = ( 0.1178511 0.5892557 0.1178511), wk = 0.0092593
k( 119) = ( 0.2357023 0.7071068 0.0000000), wk = 0.0092593
k( 120) = ( 0.3535534 0.8249579 -0.1178511), wk = 0.0092593
k( 121) = ( -0.1178511 0.1178511 0.5892557), wk = 0.0092593
k( 122) = ( 0.0000000 0.2357023 0.4714045), wk = 0.0092593
k( 123) = ( 0.1178511 0.3535534 0.3535534), wk = 0.0092593
k( 124) = ( 0.2357023 0.4714045 0.2357023), wk = 0.0092593
k( 125) = ( 0.3535534 0.5892557 0.1178511), wk = 0.0092593
k( 126) = ( 0.4714045 0.7071068 0.0000000), wk = 0.0092593
k( 127) = ( 0.0000000 0.0000000 0.7071068), wk = 0.0092593
k( 128) = ( 0.1178511 0.1178511 0.5892557), wk = 0.0092593
k( 129) = ( 0.2357023 0.2357023 0.4714045), wk = 0.0092593
k( 130) = ( 0.3535534 0.3535534 0.3535534), wk = 0.0092593
k( 131) = ( 0.4714045 0.4714045 0.2357023), wk = 0.0092593
k( 132) = ( 0.5892557 0.5892557 0.1178511), wk = 0.0092593
k( 133) = ( 0.1178511 -0.1178511 0.8249579), wk = 0.0092593
k( 134) = ( 0.2357023 -0.0000000 0.7071068), wk = 0.0092593
k( 135) = ( 0.3535534 0.1178511 0.5892557), wk = 0.0092593
k( 136) = ( 0.4714045 0.2357023 0.4714045), wk = 0.0092593
k( 137) = ( 0.5892557 0.3535534 0.3535534), wk = 0.0092593
k( 138) = ( 0.7071068 0.4714045 0.2357023), wk = 0.0092593
k( 139) = ( 0.2357023 -0.2357023 0.9428090), wk = 0.0092593
k( 140) = ( 0.3535534 -0.1178511 0.8249579), wk = 0.0092593
k( 141) = ( 0.4714045 0.0000000 0.7071068), wk = 0.0092593
k( 142) = ( 0.5892557 0.1178511 0.5892557), wk = 0.0092593
k( 143) = ( 0.7071068 0.2357023 0.4714045), wk = 0.0092593
k( 144) = ( 0.8249579 0.3535534 0.3535534), wk = 0.0092593
k( 145) = ( -0.4714045 0.4714045 0.4714045), wk = 0.0092593
k( 146) = ( -0.3535534 0.5892557 0.3535534), wk = 0.0092593
k( 147) = ( -0.2357023 0.7071068 0.2357023), wk = 0.0092593
k( 148) = ( -0.1178511 0.8249579 0.1178511), wk = 0.0092593
k( 149) = ( 0.0000000 0.9428090 0.0000000), wk = 0.0092593
k( 150) = ( 0.1178511 1.0606602 -0.1178511), wk = 0.0092593
k( 151) = ( -0.3535534 0.3535534 0.5892557), wk = 0.0092593
k( 152) = ( -0.2357023 0.4714045 0.4714045), wk = 0.0092593
k( 153) = ( -0.1178511 0.5892557 0.3535534), wk = 0.0092593
k( 154) = ( -0.0000000 0.7071068 0.2357023), wk = 0.0092593
k( 155) = ( 0.1178511 0.8249579 0.1178511), wk = 0.0092593
k( 156) = ( 0.2357023 0.9428090 0.0000000), wk = 0.0092593
k( 157) = ( -0.2357023 0.2357023 0.7071068), wk = 0.0092593
k( 158) = ( -0.1178511 0.3535534 0.5892557), wk = 0.0092593
k( 159) = ( -0.0000000 0.4714045 0.4714045), wk = 0.0092593
k( 160) = ( 0.1178511 0.5892557 0.3535534), wk = 0.0092593
k( 161) = ( 0.2357023 0.7071068 0.2357023), wk = 0.0092593
k( 162) = ( 0.3535534 0.8249579 0.1178511), wk = 0.0092593
k( 163) = ( -0.1178511 0.1178511 0.8249579), wk = 0.0092593
k( 164) = ( -0.0000000 0.2357023 0.7071068), wk = 0.0092593
k( 165) = ( 0.1178511 0.3535534 0.5892557), wk = 0.0092593
k( 166) = ( 0.2357023 0.4714045 0.4714045), wk = 0.0092593
k( 167) = ( 0.3535534 0.5892557 0.3535534), wk = 0.0092593
k( 168) = ( 0.4714045 0.7071068 0.2357023), wk = 0.0092593
k( 169) = ( 0.0000000 0.0000000 0.9428090), wk = 0.0092593
k( 170) = ( 0.1178511 0.1178511 0.8249579), wk = 0.0092593
k( 171) = ( 0.2357023 0.2357023 0.7071068), wk = 0.0092593
k( 172) = ( 0.3535534 0.3535534 0.5892557), wk = 0.0092593
k( 173) = ( 0.4714045 0.4714045 0.4714045), wk = 0.0092593
k( 174) = ( 0.5892557 0.5892557 0.3535534), wk = 0.0092593
k( 175) = ( 0.1178511 -0.1178511 1.0606602), wk = 0.0092593
k( 176) = ( 0.2357023 0.0000000 0.9428090), wk = 0.0092593
k( 177) = ( 0.3535534 0.1178511 0.8249579), wk = 0.0092593
k( 178) = ( 0.4714045 0.2357023 0.7071068), wk = 0.0092593
k( 179) = ( 0.5892557 0.3535534 0.5892557), wk = 0.0092593
k( 180) = ( 0.7071068 0.4714045 0.4714045), wk = 0.0092593
k( 181) = ( -0.5892557 0.5892557 0.5892557), wk = 0.0092593
k( 182) = ( -0.4714045 0.7071068 0.4714045), wk = 0.0092593
k( 183) = ( -0.3535534 0.8249579 0.3535534), wk = 0.0092593
k( 184) = ( -0.2357023 0.9428090 0.2357023), wk = 0.0092593
k( 185) = ( -0.1178511 1.0606602 0.1178511), wk = 0.0092593
k( 186) = ( 0.0000000 1.1785113 0.0000000), wk = 0.0092593
k( 187) = ( -0.4714045 0.4714045 0.7071068), wk = 0.0092593
k( 188) = ( -0.3535534 0.5892557 0.5892557), wk = 0.0092593
k( 189) = ( -0.2357023 0.7071068 0.4714045), wk = 0.0092593
k( 190) = ( -0.1178511 0.8249579 0.3535534), wk = 0.0092593
k( 191) = ( 0.0000000 0.9428090 0.2357023), wk = 0.0092593
k( 192) = ( 0.1178511 1.0606602 0.1178511), wk = 0.0092593
k( 193) = ( -0.3535534 0.3535534 0.8249579), wk = 0.0092593
k( 194) = ( -0.2357023 0.4714045 0.7071068), wk = 0.0092593
k( 195) = ( -0.1178511 0.5892557 0.5892557), wk = 0.0092593
k( 196) = ( 0.0000000 0.7071068 0.4714045), wk = 0.0092593
k( 197) = ( 0.1178511 0.8249579 0.3535534), wk = 0.0092593
k( 198) = ( 0.2357023 0.9428090 0.2357023), wk = 0.0092593
k( 199) = ( -0.2357023 0.2357023 0.9428090), wk = 0.0092593
k( 200) = ( -0.1178511 0.3535534 0.8249579), wk = 0.0092593
k( 201) = ( 0.0000000 0.4714045 0.7071068), wk = 0.0092593
k( 202) = ( 0.1178511 0.5892557 0.5892557), wk = 0.0092593
k( 203) = ( 0.2357023 0.7071068 0.4714045), wk = 0.0092593
k( 204) = ( 0.3535534 0.8249579 0.3535534), wk = 0.0092593
k( 205) = ( -0.1178511 0.1178511 1.0606602), wk = 0.0092593
k( 206) = ( 0.0000000 0.2357023 0.9428090), wk = 0.0092593
k( 207) = ( 0.1178511 0.3535534 0.8249579), wk = 0.0092593
k( 208) = ( 0.2357023 0.4714045 0.7071068), wk = 0.0092593
k( 209) = ( 0.3535534 0.5892557 0.5892557), wk = 0.0092593
k( 210) = ( 0.4714045 0.7071068 0.4714045), wk = 0.0092593
k( 211) = ( 0.0000000 0.0000000 1.1785113), wk = 0.0092593
k( 212) = ( 0.1178511 0.1178511 1.0606602), wk = 0.0092593
k( 213) = ( 0.2357023 0.2357023 0.9428090), wk = 0.0092593
k( 214) = ( 0.3535534 0.3535534 0.8249579), wk = 0.0092593
k( 215) = ( 0.4714045 0.4714045 0.7071068), wk = 0.0092593
k( 216) = ( 0.5892557 0.5892557 0.5892557), wk = 0.0092593
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
EPW : 0.07s CPU 0.09s WALL
EPW : 0.10s CPU 0.12s WALL
-------------------------------------------------------------------
Wannierization on 6 x 6 x 6 electronic grid
-------------------------------------------------------------------
Spin CASE ( default = unpolarized )
Initializing Wannier90
Initial Wannier projections
( 0.00000 0.00000 0.00000) : l = -3 mr = 1
( 0.00000 0.00000 0.00000) : l = -3 mr = 2
( 0.00000 0.00000 0.00000) : l = -3 mr = 3
( 0.00000 0.00000 0.00000) : l = -3 mr = 4
- Number of bands is ( 4)
- Number of total bands is ( 4)
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 4)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 216 in 1 pools
1 of 216 on ionode
2 of 216 on ionode
3 of 216 on ionode
4 of 216 on ionode
5 of 216 on ionode
6 of 216 on ionode
7 of 216 on ionode
8 of 216 on ionode
9 of 216 on ionode
10 of 216 on ionode
11 of 216 on ionode
12 of 216 on ionode
13 of 216 on ionode
14 of 216 on ionode
15 of 216 on ionode
16 of 216 on ionode
17 of 216 on ionode
18 of 216 on ionode
19 of 216 on ionode
20 of 216 on ionode
21 of 216 on ionode
22 of 216 on ionode
23 of 216 on ionode
24 of 216 on ionode
25 of 216 on ionode
26 of 216 on ionode
27 of 216 on ionode
28 of 216 on ionode
29 of 216 on ionode
30 of 216 on ionode
31 of 216 on ionode
32 of 216 on ionode
33 of 216 on ionode
34 of 216 on ionode
35 of 216 on ionode
36 of 216 on ionode
37 of 216 on ionode
38 of 216 on ionode
39 of 216 on ionode
40 of 216 on ionode
41 of 216 on ionode
42 of 216 on ionode
43 of 216 on ionode
44 of 216 on ionode
45 of 216 on ionode
46 of 216 on ionode
47 of 216 on ionode
48 of 216 on ionode
49 of 216 on ionode
50 of 216 on ionode
51 of 216 on ionode
52 of 216 on ionode
53 of 216 on ionode
54 of 216 on ionode
55 of 216 on ionode
56 of 216 on ionode
57 of 216 on ionode
58 of 216 on ionode
59 of 216 on ionode
60 of 216 on ionode
61 of 216 on ionode
62 of 216 on ionode
63 of 216 on ionode
64 of 216 on ionode
65 of 216 on ionode
66 of 216 on ionode
67 of 216 on ionode
68 of 216 on ionode
69 of 216 on ionode
70 of 216 on ionode
71 of 216 on ionode
72 of 216 on ionode
73 of 216 on ionode
74 of 216 on ionode
75 of 216 on ionode
76 of 216 on ionode
77 of 216 on ionode
78 of 216 on ionode
79 of 216 on ionode
80 of 216 on ionode
81 of 216 on ionode
82 of 216 on ionode
83 of 216 on ionode
84 of 216 on ionode
85 of 216 on ionode
86 of 216 on ionode
87 of 216 on ionode
88 of 216 on ionode
89 of 216 on ionode
90 of 216 on ionode
91 of 216 on ionode
92 of 216 on ionode
93 of 216 on ionode
94 of 216 on ionode
95 of 216 on ionode
96 of 216 on ionode
97 of 216 on ionode
98 of 216 on ionode
99 of 216 on ionode
100 of 216 on ionode
101 of 216 on ionode
102 of 216 on ionode
103 of 216 on ionode
104 of 216 on ionode
105 of 216 on ionode
106 of 216 on ionode
107 of 216 on ionode
108 of 216 on ionode
109 of 216 on ionode
110 of 216 on ionode
111 of 216 on ionode
112 of 216 on ionode
113 of 216 on ionode
114 of 216 on ionode
115 of 216 on ionode
116 of 216 on ionode
117 of 216 on ionode
118 of 216 on ionode
119 of 216 on ionode
120 of 216 on ionode
121 of 216 on ionode
122 of 216 on ionode
123 of 216 on ionode
124 of 216 on ionode
125 of 216 on ionode
126 of 216 on ionode
127 of 216 on ionode
128 of 216 on ionode
129 of 216 on ionode
130 of 216 on ionode
131 of 216 on ionode
132 of 216 on ionode
133 of 216 on ionode
134 of 216 on ionode
135 of 216 on ionode
136 of 216 on ionode
137 of 216 on ionode
138 of 216 on ionode
139 of 216 on ionode
140 of 216 on ionode
141 of 216 on ionode
142 of 216 on ionode
143 of 216 on ionode
144 of 216 on ionode
145 of 216 on ionode
146 of 216 on ionode
147 of 216 on ionode
148 of 216 on ionode
149 of 216 on ionode
150 of 216 on ionode
151 of 216 on ionode
152 of 216 on ionode
153 of 216 on ionode
154 of 216 on ionode
155 of 216 on ionode
156 of 216 on ionode
157 of 216 on ionode
158 of 216 on ionode
159 of 216 on ionode
160 of 216 on ionode
161 of 216 on ionode
162 of 216 on ionode
163 of 216 on ionode
164 of 216 on ionode
165 of 216 on ionode
166 of 216 on ionode
167 of 216 on ionode
168 of 216 on ionode
169 of 216 on ionode
170 of 216 on ionode
171 of 216 on ionode
172 of 216 on ionode
173 of 216 on ionode
174 of 216 on ionode
175 of 216 on ionode
176 of 216 on ionode
177 of 216 on ionode
178 of 216 on ionode
179 of 216 on ionode
180 of 216 on ionode
181 of 216 on ionode
182 of 216 on ionode
183 of 216 on ionode
184 of 216 on ionode
185 of 216 on ionode
186 of 216 on ionode
187 of 216 on ionode
188 of 216 on ionode
189 of 216 on ionode
190 of 216 on ionode
191 of 216 on ionode
192 of 216 on ionode
193 of 216 on ionode
194 of 216 on ionode
195 of 216 on ionode
196 of 216 on ionode
197 of 216 on ionode
198 of 216 on ionode
199 of 216 on ionode
200 of 216 on ionode
201 of 216 on ionode
202 of 216 on ionode
203 of 216 on ionode
204 of 216 on ionode
205 of 216 on ionode
206 of 216 on ionode
207 of 216 on ionode
208 of 216 on ionode
209 of 216 on ionode
210 of 216 on ionode
211 of 216 on ionode
212 of 216 on ionode
213 of 216 on ionode
214 of 216 on ionode
215 of 216 on ionode
216 of 216 on ionode
AMN calculated
MMN
k points = 216 in 1 pools
1 of 216 on ionode
2 of 216 on ionode
3 of 216 on ionode
4 of 216 on ionode
5 of 216 on ionode
6 of 216 on ionode
7 of 216 on ionode
8 of 216 on ionode
9 of 216 on ionode
10 of 216 on ionode
11 of 216 on ionode
12 of 216 on ionode
13 of 216 on ionode
14 of 216 on ionode
15 of 216 on ionode
16 of 216 on ionode
17 of 216 on ionode
18 of 216 on ionode
19 of 216 on ionode
20 of 216 on ionode
21 of 216 on ionode
22 of 216 on ionode
23 of 216 on ionode
24 of 216 on ionode
25 of 216 on ionode
26 of 216 on ionode
27 of 216 on ionode
28 of 216 on ionode
29 of 216 on ionode
30 of 216 on ionode
31 of 216 on ionode
32 of 216 on ionode
33 of 216 on ionode
34 of 216 on ionode
35 of 216 on ionode
36 of 216 on ionode
37 of 216 on ionode
38 of 216 on ionode
39 of 216 on ionode
40 of 216 on ionode
41 of 216 on ionode
42 of 216 on ionode
43 of 216 on ionode
44 of 216 on ionode
45 of 216 on ionode
46 of 216 on ionode
47 of 216 on ionode
48 of 216 on ionode
49 of 216 on ionode
50 of 216 on ionode
51 of 216 on ionode
52 of 216 on ionode
53 of 216 on ionode
54 of 216 on ionode
55 of 216 on ionode
56 of 216 on ionode
57 of 216 on ionode
58 of 216 on ionode
59 of 216 on ionode
60 of 216 on ionode
61 of 216 on ionode
62 of 216 on ionode
63 of 216 on ionode
64 of 216 on ionode
65 of 216 on ionode
66 of 216 on ionode
67 of 216 on ionode
68 of 216 on ionode
69 of 216 on ionode
70 of 216 on ionode
71 of 216 on ionode
72 of 216 on ionode
73 of 216 on ionode
74 of 216 on ionode
75 of 216 on ionode
76 of 216 on ionode
77 of 216 on ionode
78 of 216 on ionode
79 of 216 on ionode
80 of 216 on ionode
81 of 216 on ionode
82 of 216 on ionode
83 of 216 on ionode
84 of 216 on ionode
85 of 216 on ionode
86 of 216 on ionode
87 of 216 on ionode
88 of 216 on ionode
89 of 216 on ionode
90 of 216 on ionode
91 of 216 on ionode
92 of 216 on ionode
93 of 216 on ionode
94 of 216 on ionode
95 of 216 on ionode
96 of 216 on ionode
97 of 216 on ionode
98 of 216 on ionode
99 of 216 on ionode
100 of 216 on ionode
101 of 216 on ionode
102 of 216 on ionode
103 of 216 on ionode
104 of 216 on ionode
105 of 216 on ionode
106 of 216 on ionode
107 of 216 on ionode
108 of 216 on ionode
109 of 216 on ionode
110 of 216 on ionode
111 of 216 on ionode
112 of 216 on ionode
113 of 216 on ionode
114 of 216 on ionode
115 of 216 on ionode
116 of 216 on ionode
117 of 216 on ionode
118 of 216 on ionode
119 of 216 on ionode
120 of 216 on ionode
121 of 216 on ionode
122 of 216 on ionode
123 of 216 on ionode
124 of 216 on ionode
125 of 216 on ionode
126 of 216 on ionode
127 of 216 on ionode
128 of 216 on ionode
129 of 216 on ionode
130 of 216 on ionode
131 of 216 on ionode
132 of 216 on ionode
133 of 216 on ionode
134 of 216 on ionode
135 of 216 on ionode
136 of 216 on ionode
137 of 216 on ionode
138 of 216 on ionode
139 of 216 on ionode
140 of 216 on ionode
141 of 216 on ionode
142 of 216 on ionode
143 of 216 on ionode
144 of 216 on ionode
145 of 216 on ionode
146 of 216 on ionode
147 of 216 on ionode
148 of 216 on ionode
149 of 216 on ionode
150 of 216 on ionode
151 of 216 on ionode
152 of 216 on ionode
153 of 216 on ionode
154 of 216 on ionode
155 of 216 on ionode
156 of 216 on ionode
157 of 216 on ionode
158 of 216 on ionode
159 of 216 on ionode
160 of 216 on ionode
161 of 216 on ionode
162 of 216 on ionode
163 of 216 on ionode
164 of 216 on ionode
165 of 216 on ionode
166 of 216 on ionode
167 of 216 on ionode
168 of 216 on ionode
169 of 216 on ionode
170 of 216 on ionode
171 of 216 on ionode
172 of 216 on ionode
173 of 216 on ionode
174 of 216 on ionode
175 of 216 on ionode
176 of 216 on ionode
177 of 216 on ionode
178 of 216 on ionode
179 of 216 on ionode
180 of 216 on ionode
181 of 216 on ionode
182 of 216 on ionode
183 of 216 on ionode
184 of 216 on ionode
185 of 216 on ionode
186 of 216 on ionode
187 of 216 on ionode
188 of 216 on ionode
189 of 216 on ionode
190 of 216 on ionode
191 of 216 on ionode
192 of 216 on ionode
193 of 216 on ionode
194 of 216 on ionode
195 of 216 on ionode
196 of 216 on ionode
197 of 216 on ionode
198 of 216 on ionode
199 of 216 on ionode
200 of 216 on ionode
201 of 216 on ionode
202 of 216 on ionode
203 of 216 on ionode
204 of 216 on ionode
205 of 216 on ionode
206 of 216 on ionode
207 of 216 on ionode
208 of 216 on ionode
209 of 216 on ionode
210 of 216 on ionode
211 of 216 on ionode
212 of 216 on ionode
213 of 216 on ionode
214 of 216 on ionode
215 of 216 on ionode
216 of 216 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.17678 0.17678 0.17678) : 0.72923
( 0.17678 -0.17678 -0.17678) : 0.72923
( -0.17678 0.17678 -0.17678) : 0.72923
( -0.17678 -0.17678 0.17678) : 0.72923
-------------------------------------------------------------------
WANNIER : 5.31s CPU 5.57s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.01s CPU 0.05s WALL ( 1 calls)
Symmetries of Bravais lattice: 48
Symmetries of crystal: 48
===================================================================
irreducible q point # 1
===================================================================
Symmetries of small group of q: 48
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix
Read dielectric tensor and effective charges
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
Writing epmatq on .epb files
The .epb files have been correctly written
Construct the Wigner-Seitz cell using Wannier centers and atomic positions
Number of WS vectors for electrons 375
Number of WS vectors for phonons 7
Number of WS vectors for electron-phonon 4
Maximum number of cores for efficient parallelization 8
Velocity matrix elements calculated
Bloch2wane: 1 / 1
Bloch2wanp: 1 / 4
Bloch2wanp: 2 / 4
Bloch2wanp: 3 / 4
Bloch2wanp: 4 / 4
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 82Mb
VmPeak = 2570Mb
===================================================================
Using uniform q-mesh: 1 1 1
Size of q point mesh for interpolation: 1
Using uniform k-mesh: 1 1 1
Size of k point mesh for interpolation: 2
Max number of k points per pool: 2
Fermi energy coarse grid = 13.364654 eV
Fermi energy is calculated from the fine k-mesh: Ef = 13.528732 eV
===================================================================
ibndmin = 1 ebndmin = -8.131 eV
ibndmax = 4 ebndmax = 13.365 eV
Number of ep-matrix elements per pool : 96 ~= 0.75 Kb (@ 8 bytes/ DP)
We only need to compute 1 q-points
===================================================================
Memory usage: VmHWM = 82Mb
VmPeak = 2570Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 2.07s CPU 2.25s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.03s CPU 0.03s WALL ( 2 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
Electron-Phonon interpolation
ephwann : 1.11s CPU 1.20s WALL ( 1 calls)
ep-interp : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.00s CPU 0.01s WALL ( 1 calls)
ep: step 1 : 0.00s CPU 0.00s WALL ( 6 calls)
ep: step 2 : 0.05s CPU 0.13s WALL ( 1 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 1 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 5 calls)
ephW2Bp : 0.00s CPU 0.00s WALL ( 1 calls)
ephW2B : 0.00s CPU 0.00s WALL ( 1 calls)
vmewan2bloch : 0.00s CPU 0.00s WALL ( 2 calls)
vmewan2bloch : 0.00s CPU 0.00s WALL ( 2 calls)
Total program execution
EPW : 8.59s CPU 9.15s WALL
===============================================================================
The functionality-dependent EPW.bib file was created with suggested citations.
Please consider citing the papers listed in EPW.bib.
===============================================================================
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