| ``:oss/ | |
| `.+s+. .+ys--yh+ `./ss+. | |
| -sh//yy+` +yy +yy -+h+-oyy | |
| -yh- .oyy/.-sh. .syo-.:sy- /yh | |
| `.-.` `yh+ -oyyyo. `/syys: oys `.` | |
| `/+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 21:20:54 | |
| 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 | |
| 3346 MiB available memory on the printing compute node when the environment starts | |
| Reading input from epw2.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 0.08s WALL | |
| EPW : 0.10s 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 = 74Mb | |
| 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 0.7769319609E-07 | |
| 1 1 5 -8.1313 -8.1313 159.8009181563 0.7769319609E-07 | |
| 1 1 6 -8.1313 -8.1313 159.8009181563 0.7769319609E-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 0.1767503199E+03 | |
| 1 2 5 -8.1313 13.3647 159.8009181563 0.1767503199E+03 | |
| 1 2 6 -8.1313 13.3647 159.8009181563 0.1767503199E+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 0.1767503199E+03 | |
| 1 3 5 -8.1313 13.3647 159.8009181563 0.1767503199E+03 | |
| 1 3 6 -8.1313 13.3647 159.8009181563 0.1767503199E+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 0.1767503199E+03 | |
| 1 4 5 -8.1313 13.3647 159.8009181563 0.1767503199E+03 | |
| 1 4 6 -8.1313 13.3647 159.8009181563 0.1767503199E+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 0.1767503199E+03 | |
| 2 1 5 13.3647 -8.1313 159.8009181563 0.1767503199E+03 | |
| 2 1 6 13.3647 -8.1313 159.8009181563 0.1767503199E+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 0.3383043129E+03 | |
| 2 2 5 13.3647 13.3647 159.8009181563 0.3383043129E+03 | |
| 2 2 6 13.3647 13.3647 159.8009181563 0.3383043129E+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 0.3383043129E+03 | |
| 2 3 5 13.3647 13.3647 159.8009181563 0.3383043129E+03 | |
| 2 3 6 13.3647 13.3647 159.8009181563 0.3383043129E+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 0.3383043129E+03 | |
| 2 4 5 13.3647 13.3647 159.8009181563 0.3383043129E+03 | |
| 2 4 6 13.3647 13.3647 159.8009181563 0.3383043129E+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 0.1767503199E+03 | |
| 3 1 5 13.3647 -8.1313 159.8009181563 0.1767503199E+03 | |
| 3 1 6 13.3647 -8.1313 159.8009181563 0.1767503199E+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 0.3383043129E+03 | |
| 3 2 5 13.3647 13.3647 159.8009181563 0.3383043129E+03 | |
| 3 2 6 13.3647 13.3647 159.8009181563 0.3383043129E+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 0.3383043129E+03 | |
| 3 3 5 13.3647 13.3647 159.8009181563 0.3383043129E+03 | |
| 3 3 6 13.3647 13.3647 159.8009181563 0.3383043129E+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 0.3383043129E+03 | |
| 3 4 5 13.3647 13.3647 159.8009181563 0.3383043129E+03 | |
| 3 4 6 13.3647 13.3647 159.8009181563 0.3383043129E+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 0.1767503199E+03 | |
| 4 1 5 13.3647 -8.1313 159.8009181563 0.1767503199E+03 | |
| 4 1 6 13.3647 -8.1313 159.8009181563 0.1767503199E+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 0.3383043129E+03 | |
| 4 2 5 13.3647 13.3647 159.8009181563 0.3383043129E+03 | |
| 4 2 6 13.3647 13.3647 159.8009181563 0.3383043129E+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 0.3383043129E+03 | |
| 4 3 5 13.3647 13.3647 159.8009181563 0.3383043129E+03 | |
| 4 3 6 13.3647 13.3647 159.8009181563 0.3383043129E+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 0.3383043129E+03 | |
| 4 4 5 13.3647 13.3647 159.8009181563 0.3383043129E+03 | |
| 4 4 6 13.3647 13.3647 159.8009181563 0.3383043129E+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 1.21s 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 1.33s WALL | |
| =============================================================================== | |
| The functionality-dependent EPW.bib file was created with suggested citations. | |
| Please consider citing the papers listed in EPW.bib. | |
| =============================================================================== | |