``: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 21:20:51 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. ===============================================================================