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``:oss/
`.+s+. .+ys--yh+ `./ss+.
-sh//yy+` +yy +yy -+h+-oyy
-yh- .oyy/.-sh. .syo-.:sy- /yh
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`/+ssys+-` `sh+ ` oys` .:osyo`
-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
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 21:20:51
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
3374 MiB available memory on the printing compute node when the environment starts
Reading input from epw1.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 : 0.06s CPU 0.08s WALL
EPW : 0.09s CPU 0.12s WALL
-------------------------------------------------------------------
Using diamond.ukk from disk
-------------------------------------------------------------------
Symmetries of Bravais lattice: 48
Symmetries of crystal: 48
Reading epmatq from .epb files
The .epb files have been correctly read
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 = 73Mb
VmPeak = 2565Mb
===================================================================
Using q-mesh file: path_q.kpt
Size of q point mesh for interpolation: 1
Using k-mesh file: path_k.kpt
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)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
We only need to compute 1 q-points
Electron-phonon vertex |g| (meV)
iq = 1 coord.: 0.0000000 0.0000000 0.0000000
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
------------------------------------------------------------------------------
1 1 1 -8.1313 -8.1313 0.0000000000 0.0000000000E+00
1 1 2 -8.1313 -8.1313 0.0000000000 0.0000000000E+00
1 1 3 -8.1313 -8.1313 0.0000000000 0.0000000000E+00
1 1 4 -8.1313 -8.1313 159.8009181563 0.1914839355E-07
1 1 5 -8.1313 -8.1313 159.8009181563 0.1914839355E-07
1 1 6 -8.1313 -8.1313 159.8009181563 0.1914839355E-07
1 2 1 -8.1313 13.3647 0.0000000000 0.0000000000E+00
1 2 2 -8.1313 13.3647 0.0000000000 0.0000000000E+00
1 2 3 -8.1313 13.3647 0.0000000000 0.0000000000E+00
1 2 4 -8.1313 13.3647 159.8009181563 0.1767507138E+03
1 2 5 -8.1313 13.3647 159.8009181563 0.1767507138E+03
1 2 6 -8.1313 13.3647 159.8009181563 0.1767507138E+03
1 3 1 -8.1313 13.3647 0.0000000000 0.0000000000E+00
1 3 2 -8.1313 13.3647 0.0000000000 0.0000000000E+00
1 3 3 -8.1313 13.3647 0.0000000000 0.0000000000E+00
1 3 4 -8.1313 13.3647 159.8009181563 0.1767507138E+03
1 3 5 -8.1313 13.3647 159.8009181563 0.1767507138E+03
1 3 6 -8.1313 13.3647 159.8009181563 0.1767507138E+03
1 4 1 -8.1313 13.3647 0.0000000000 0.0000000000E+00
1 4 2 -8.1313 13.3647 0.0000000000 0.0000000000E+00
1 4 3 -8.1313 13.3647 0.0000000000 0.0000000000E+00
1 4 4 -8.1313 13.3647 159.8009181563 0.1767507138E+03
1 4 5 -8.1313 13.3647 159.8009181563 0.1767507138E+03
1 4 6 -8.1313 13.3647 159.8009181563 0.1767507138E+03
2 1 1 13.3647 -8.1313 0.0000000000 0.0000000000E+00
2 1 2 13.3647 -8.1313 0.0000000000 0.0000000000E+00
2 1 3 13.3647 -8.1313 0.0000000000 0.0000000000E+00
2 1 4 13.3647 -8.1313 159.8009181563 0.1767507138E+03
2 1 5 13.3647 -8.1313 159.8009181563 0.1767507138E+03
2 1 6 13.3647 -8.1313 159.8009181563 0.1767507138E+03
2 2 1 13.3647 13.3647 0.0000000000 0.0000000000E+00
2 2 2 13.3647 13.3647 0.0000000000 0.0000000000E+00
2 2 3 13.3647 13.3647 0.0000000000 0.0000000000E+00
2 2 4 13.3647 13.3647 159.8009181563 0.3383048039E+03
2 2 5 13.3647 13.3647 159.8009181563 0.3383048039E+03
2 2 6 13.3647 13.3647 159.8009181563 0.3383048039E+03
2 3 1 13.3647 13.3647 0.0000000000 0.0000000000E+00
2 3 2 13.3647 13.3647 0.0000000000 0.0000000000E+00
2 3 3 13.3647 13.3647 0.0000000000 0.0000000000E+00
2 3 4 13.3647 13.3647 159.8009181563 0.3383048039E+03
2 3 5 13.3647 13.3647 159.8009181563 0.3383048039E+03
2 3 6 13.3647 13.3647 159.8009181563 0.3383048039E+03
2 4 1 13.3647 13.3647 0.0000000000 0.0000000000E+00
2 4 2 13.3647 13.3647 0.0000000000 0.0000000000E+00
2 4 3 13.3647 13.3647 0.0000000000 0.0000000000E+00
2 4 4 13.3647 13.3647 159.8009181563 0.3383048039E+03
2 4 5 13.3647 13.3647 159.8009181563 0.3383048039E+03
2 4 6 13.3647 13.3647 159.8009181563 0.3383048039E+03
3 1 1 13.3647 -8.1313 0.0000000000 0.0000000000E+00
3 1 2 13.3647 -8.1313 0.0000000000 0.0000000000E+00
3 1 3 13.3647 -8.1313 0.0000000000 0.0000000000E+00
3 1 4 13.3647 -8.1313 159.8009181563 0.1767507138E+03
3 1 5 13.3647 -8.1313 159.8009181563 0.1767507138E+03
3 1 6 13.3647 -8.1313 159.8009181563 0.1767507138E+03
3 2 1 13.3647 13.3647 0.0000000000 0.0000000000E+00
3 2 2 13.3647 13.3647 0.0000000000 0.0000000000E+00
3 2 3 13.3647 13.3647 0.0000000000 0.0000000000E+00
3 2 4 13.3647 13.3647 159.8009181563 0.3383048039E+03
3 2 5 13.3647 13.3647 159.8009181563 0.3383048039E+03
3 2 6 13.3647 13.3647 159.8009181563 0.3383048039E+03
3 3 1 13.3647 13.3647 0.0000000000 0.0000000000E+00
3 3 2 13.3647 13.3647 0.0000000000 0.0000000000E+00
3 3 3 13.3647 13.3647 0.0000000000 0.0000000000E+00
3 3 4 13.3647 13.3647 159.8009181563 0.3383048039E+03
3 3 5 13.3647 13.3647 159.8009181563 0.3383048039E+03
3 3 6 13.3647 13.3647 159.8009181563 0.3383048039E+03
3 4 1 13.3647 13.3647 0.0000000000 0.0000000000E+00
3 4 2 13.3647 13.3647 0.0000000000 0.0000000000E+00
3 4 3 13.3647 13.3647 0.0000000000 0.0000000000E+00
3 4 4 13.3647 13.3647 159.8009181563 0.3383048039E+03
3 4 5 13.3647 13.3647 159.8009181563 0.3383048039E+03
3 4 6 13.3647 13.3647 159.8009181563 0.3383048039E+03
4 1 1 13.3647 -8.1313 0.0000000000 0.0000000000E+00
4 1 2 13.3647 -8.1313 0.0000000000 0.0000000000E+00
4 1 3 13.3647 -8.1313 0.0000000000 0.0000000000E+00
4 1 4 13.3647 -8.1313 159.8009181563 0.1767507138E+03
4 1 5 13.3647 -8.1313 159.8009181563 0.1767507138E+03
4 1 6 13.3647 -8.1313 159.8009181563 0.1767507138E+03
4 2 1 13.3647 13.3647 0.0000000000 0.0000000000E+00
4 2 2 13.3647 13.3647 0.0000000000 0.0000000000E+00
4 2 3 13.3647 13.3647 0.0000000000 0.0000000000E+00
4 2 4 13.3647 13.3647 159.8009181563 0.3383048039E+03
4 2 5 13.3647 13.3647 159.8009181563 0.3383048039E+03
4 2 6 13.3647 13.3647 159.8009181563 0.3383048039E+03
4 3 1 13.3647 13.3647 0.0000000000 0.0000000000E+00
4 3 2 13.3647 13.3647 0.0000000000 0.0000000000E+00
4 3 3 13.3647 13.3647 0.0000000000 0.0000000000E+00
4 3 4 13.3647 13.3647 159.8009181563 0.3383048039E+03
4 3 5 13.3647 13.3647 159.8009181563 0.3383048039E+03
4 3 6 13.3647 13.3647 159.8009181563 0.3383048039E+03
4 4 1 13.3647 13.3647 0.0000000000 0.0000000000E+00
4 4 2 13.3647 13.3647 0.0000000000 0.0000000000E+00
4 4 3 13.3647 13.3647 0.0000000000 0.0000000000E+00
4 4 4 13.3647 13.3647 159.8009181563 0.3383048039E+03
4 4 5 13.3647 13.3647 159.8009181563 0.3383048039E+03
4 4 6 13.3647 13.3647 159.8009181563 0.3383048039E+03
------------------------------------------------------------------------------
===================================================================
Memory usage: VmHWM = 76Mb
VmPeak = 2565Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.02s CPU 0.02s WALL ( 1 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 : 1.12s CPU 1.22s 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 : 0.04s 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 : 1.22s CPU 1.34s 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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