``: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 21:20:42 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. ===============================================================================