EPW Forum

Dear Developer of EPW,

I was trying to calculate the electron-phonon coupling constant for MgB2 but I got a warning and error during the calculations of EPW. However, in all cases I used same nodes in scf, nscf and epw calculations (srun -n 24 epw.x -npool 24 -inp epw.in | tee epw.out). Below are the details of output and errors during epw calculations:

``: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.5.1.0 starts on 11Jul2020 at 10:28:51

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);
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 & OpenMP), running on 24 processor cores
Number of MPI processes: 24
Threads/MPI process: 1

MPI processes distributed on 2 nodes
K-points division: npool = 24

Reading data from directory:
./MgB2.save/

IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Using LIBXC version = 4 3 4
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 379 379 163 6657 6657 1907


--

bravais-lattice index = 4
lattice parameter (a_0) = 5.8260 a.u.
unit-cell volume = 195.5871 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
kinetic-energy cut-off = 40.0000 Ry
charge density cut-off = 160.0000 Ry
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Using LIBXC version = 4 3 4


celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000

crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 1.1421 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 0.0000 0.8756 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 )
3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 )

25 Sym.Ops. (with q -> -q+G )


G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27)
number of k points= 216 gaussian broad. (Ry)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.1459339), wk = 0.0092593
k( 3) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0092593
k( 4) = ( 0.0000000 0.0000000 0.4378018), wk = 0.0092593
k( 5) = ( 0.0000000 0.0000000 0.5837357), wk = 0.0092593
k( 6) = ( 0.0000000 0.0000000 0.7296696), wk = 0.0092593
k( 7) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0092593
k( 8) = ( 0.0000000 0.1924501 0.1459339), wk = 0.0092593
k( 9) = ( 0.0000000 0.1924501 0.2918678), wk = 0.0092593
k( 10) = ( 0.0000000 0.1924501 0.4378018), wk = 0.0092593
k( 11) = ( 0.0000000 0.1924501 0.5837357), wk = 0.0092593
k( 12) = ( 0.0000000 0.1924501 0.7296696), wk = 0.0092593
k( 13) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0092593
k( 14) = ( 0.0000000 0.3849002 0.1459339), wk = 0.0092593
k( 15) = ( 0.0000000 0.3849002 0.2918678), wk = 0.0092593
k( 16) = ( 0.0000000 0.3849002 0.4378018), wk = 0.0092593
k( 17) = ( 0.0000000 0.3849002 0.5837357), wk = 0.0092593
k( 18) = ( 0.0000000 0.3849002 0.7296696), wk = 0.0092593
k( 19) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0092593
k( 20) = ( 0.0000000 0.5773503 0.1459339), wk = 0.0092593
k( 21) = ( 0.0000000 0.5773503 0.2918678), wk = 0.0092593
k( 22) = ( 0.0000000 0.5773503 0.4378018), wk = 0.0092593
k( 23) = ( 0.0000000 0.5773503 0.5837357), wk = 0.0092593
k( 24) = ( 0.0000000 0.5773503 0.7296696), wk = 0.0092593
k( 25) = ( 0.0000000 0.7698004 0.0000000), wk = 0.0092593
k( 26) = ( 0.0000000 0.7698004 0.1459339), wk = 0.0092593
k( 27) = ( 0.0000000 0.7698004 0.2918678), wk = 0.0092593
k( 28) = ( 0.0000000 0.7698004 0.4378018), wk = 0.0092593
k( 29) = ( 0.0000000 0.7698004 0.5837357), wk = 0.0092593
k( 30) = ( 0.0000000 0.7698004 0.7296696), wk = 0.0092593
k( 31) = ( 0.0000000 0.9622504 0.0000000), wk = 0.0092593
k( 32) = ( 0.0000000 0.9622504 0.1459339), wk = 0.0092593
k( 33) = ( 0.0000000 0.9622504 0.2918678), wk = 0.0092593
k( 34) = ( 0.0000000 0.9622504 0.4378018), wk = 0.0092593
k( 35) = ( 0.0000000 0.9622504 0.5837357), wk = 0.0092593
k( 36) = ( 0.0000000 0.9622504 0.7296696), wk = 0.0092593
k( 37) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0092593
k( 38) = ( 0.1666667 0.0962250 0.1459339), wk = 0.0092593
k( 39) = ( 0.1666667 0.0962250 0.2918678), wk = 0.0092593
k( 40) = ( 0.1666667 0.0962250 0.4378018), wk = 0.0092593
k( 41) = ( 0.1666667 0.0962250 0.5837357), wk = 0.0092593
k( 42) = ( 0.1666667 0.0962250 0.7296696), wk = 0.0092593
k( 43) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0092593
k( 44) = ( 0.1666667 0.2886751 0.1459339), wk = 0.0092593
k( 45) = ( 0.1666667 0.2886751 0.2918678), wk = 0.0092593
k( 46) = ( 0.1666667 0.2886751 0.4378018), wk = 0.0092593
k( 47) = ( 0.1666667 0.2886751 0.5837357), wk = 0.0092593
k( 48) = ( 0.1666667 0.2886751 0.7296696), wk = 0.0092593
k( 49) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0092593
k( 50) = ( 0.1666667 0.4811252 0.1459339), wk = 0.0092593
k( 51) = ( 0.1666667 0.4811252 0.2918678), wk = 0.0092593
k( 52) = ( 0.1666667 0.4811252 0.4378018), wk = 0.0092593
k( 53) = ( 0.1666667 0.4811252 0.5837357), wk = 0.0092593
k( 54) = ( 0.1666667 0.4811252 0.7296696), wk = 0.0092593
k( 55) = ( 0.1666667 0.6735753 0.0000000), wk = 0.0092593
k( 56) = ( 0.1666667 0.6735753 0.1459339), wk = 0.0092593
k( 57) = ( 0.1666667 0.6735753 0.2918678), wk = 0.0092593
k( 58) = ( 0.1666667 0.6735753 0.4378018), wk = 0.0092593
k( 59) = ( 0.1666667 0.6735753 0.5837357), wk = 0.0092593
k( 60) = ( 0.1666667 0.6735753 0.7296696), wk = 0.0092593
k( 61) = ( 0.1666667 0.8660254 0.0000000), wk = 0.0092593
k( 62) = ( 0.1666667 0.8660254 0.1459339), wk = 0.0092593
k( 63) = ( 0.1666667 0.8660254 0.2918678), wk = 0.0092593
k( 64) = ( 0.1666667 0.8660254 0.4378018), wk = 0.0092593
k( 65) = ( 0.1666667 0.8660254 0.5837357), wk = 0.0092593
k( 66) = ( 0.1666667 0.8660254 0.7296696), wk = 0.0092593
k( 67) = ( 0.1666667 1.0584755 0.0000000), wk = 0.0092593
k( 68) = ( 0.1666667 1.0584755 0.1459339), wk = 0.0092593
k( 69) = ( 0.1666667 1.0584755 0.2918678), wk = 0.0092593
k( 70) = ( 0.1666667 1.0584755 0.4378018), wk = 0.0092593
k( 71) = ( 0.1666667 1.0584755 0.5837357), wk = 0.0092593
k( 72) = ( 0.1666667 1.0584755 0.7296696), wk = 0.0092593
k( 73) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0092593
k( 74) = ( 0.3333333 0.1924501 0.1459339), wk = 0.0092593
k( 75) = ( 0.3333333 0.1924501 0.2918678), wk = 0.0092593
k( 76) = ( 0.3333333 0.1924501 0.4378018), wk = 0.0092593
k( 77) = ( 0.3333333 0.1924501 0.5837357), wk = 0.0092593
k( 78) = ( 0.3333333 0.1924501 0.7296696), wk = 0.0092593
k( 79) = ( 0.3333333 0.3849002 0.0000000), wk = 0.0092593
k( 80) = ( 0.3333333 0.3849002 0.1459339), wk = 0.0092593
k( 81) = ( 0.3333333 0.3849002 0.2918678), wk = 0.0092593
k( 82) = ( 0.3333333 0.3849002 0.4378018), wk = 0.0092593
k( 83) = ( 0.3333333 0.3849002 0.5837357), wk = 0.0092593
k( 84) = ( 0.3333333 0.3849002 0.7296696), wk = 0.0092593
k( 85) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0092593
k( 86) = ( 0.3333333 0.5773503 0.1459339), wk = 0.0092593
k( 87) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0092593
k( 88) = ( 0.3333333 0.5773503 0.4378018), wk = 0.0092593
k( 89) = ( 0.3333333 0.5773503 0.5837357), wk = 0.0092593
k( 90) = ( 0.3333333 0.5773503 0.7296696), wk = 0.0092593
k( 91) = ( 0.3333333 0.7698004 0.0000000), wk = 0.0092593
k( 92) = ( 0.3333333 0.7698004 0.1459339), wk = 0.0092593
k( 93) = ( 0.3333333 0.7698004 0.2918678), wk = 0.0092593
k( 94) = ( 0.3333333 0.7698004 0.4378018), wk = 0.0092593
k( 95) = ( 0.3333333 0.7698004 0.5837357), wk = 0.0092593
k( 96) = ( 0.3333333 0.7698004 0.7296696), wk = 0.0092593
k( 97) = ( 0.3333333 0.9622505 0.0000000), wk = 0.0092593
k( 98) = ( 0.3333333 0.9622505 0.1459339), wk = 0.0092593
k( 99) = ( 0.3333333 0.9622505 0.2918678), wk = 0.0092593
k( 100) = ( 0.3333333 0.9622505 0.4378018), wk = 0.0092593
k( 101) = ( 0.3333333 0.9622505 0.5837357), wk = 0.0092593
k( 102) = ( 0.3333333 0.9622505 0.7296696), wk = 0.0092593
k( 103) = ( 0.3333333 1.1547005 0.0000000), wk = 0.0092593
k( 104) = ( 0.3333333 1.1547005 0.1459339), wk = 0.0092593
k( 105) = ( 0.3333333 1.1547005 0.2918678), wk = 0.0092593
k( 106) = ( 0.3333333 1.1547005 0.4378018), wk = 0.0092593
k( 107) = ( 0.3333333 1.1547005 0.5837357), wk = 0.0092593
k( 108) = ( 0.3333333 1.1547005 0.7296696), wk = 0.0092593
k( 109) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0092593
k( 110) = ( 0.5000000 0.2886751 0.1459339), wk = 0.0092593
k( 111) = ( 0.5000000 0.2886751 0.2918678), wk = 0.0092593
k( 112) = ( 0.5000000 0.2886751 0.4378018), wk = 0.0092593
k( 113) = ( 0.5000000 0.2886751 0.5837357), wk = 0.0092593
k( 114) = ( 0.5000000 0.2886751 0.7296696), wk = 0.0092593
k( 115) = ( 0.5000000 0.4811252 0.0000000), wk = 0.0092593
k( 116) = ( 0.5000000 0.4811252 0.1459339), wk = 0.0092593
k( 117) = ( 0.5000000 0.4811252 0.2918678), wk = 0.0092593
k( 118) = ( 0.5000000 0.4811252 0.4378018), wk = 0.0092593
k( 119) = ( 0.5000000 0.4811252 0.5837357), wk = 0.0092593
k( 120) = ( 0.5000000 0.4811252 0.7296696), wk = 0.0092593
k( 121) = ( 0.5000000 0.6735753 0.0000000), wk = 0.0092593
k( 122) = ( 0.5000000 0.6735753 0.1459339), wk = 0.0092593
k( 123) = ( 0.5000000 0.6735753 0.2918678), wk = 0.0092593
k( 124) = ( 0.5000000 0.6735753 0.4378018), wk = 0.0092593
k( 125) = ( 0.5000000 0.6735753 0.5837357), wk = 0.0092593
k( 126) = ( 0.5000000 0.6735753 0.7296696), wk = 0.0092593
k( 127) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0092593
k( 128) = ( 0.5000000 0.8660254 0.1459339), wk = 0.0092593
k( 129) = ( 0.5000000 0.8660254 0.2918678), wk = 0.0092593
k( 130) = ( 0.5000000 0.8660254 0.4378018), wk = 0.0092593
k( 131) = ( 0.5000000 0.8660254 0.5837357), wk = 0.0092593
k( 132) = ( 0.5000000 0.8660254 0.7296696), wk = 0.0092593
k( 133) = ( 0.5000000 1.0584755 0.0000000), wk = 0.0092593
k( 134) = ( 0.5000000 1.0584755 0.1459339), wk = 0.0092593
k( 135) = ( 0.5000000 1.0584755 0.2918678), wk = 0.0092593
k( 136) = ( 0.5000000 1.0584755 0.4378018), wk = 0.0092593
k( 137) = ( 0.5000000 1.0584755 0.5837357), wk = 0.0092593
k( 138) = ( 0.5000000 1.0584755 0.7296696), wk = 0.0092593
k( 139) = ( 0.5000000 1.2509256 0.0000000), wk = 0.0092593
k( 140) = ( 0.5000000 1.2509256 0.1459339), wk = 0.0092593
k( 141) = ( 0.5000000 1.2509256 0.2918678), wk = 0.0092593
k( 142) = ( 0.5000000 1.2509256 0.4378018), wk = 0.0092593
k( 143) = ( 0.5000000 1.2509256 0.5837357), wk = 0.0092593
k( 144) = ( 0.5000000 1.2509256 0.7296696), wk = 0.0092593
k( 145) = ( 0.6666667 0.3849002 0.0000000), wk = 0.0092593
k( 146) = ( 0.6666667 0.3849002 0.1459339), wk = 0.0092593
k( 147) = ( 0.6666667 0.3849002 0.2918678), wk = 0.0092593
k( 148) = ( 0.6666667 0.3849002 0.4378018), wk = 0.0092593
k( 149) = ( 0.6666667 0.3849002 0.5837357), wk = 0.0092593
k( 150) = ( 0.6666667 0.3849002 0.7296696), wk = 0.0092593
k( 151) = ( 0.6666667 0.5773503 0.0000000), wk = 0.0092593
k( 152) = ( 0.6666667 0.5773503 0.1459339), wk = 0.0092593
k( 153) = ( 0.6666667 0.5773503 0.2918678), wk = 0.0092593
k( 154) = ( 0.6666667 0.5773503 0.4378018), wk = 0.0092593
k( 155) = ( 0.6666667 0.5773503 0.5837357), wk = 0.0092593
k( 156) = ( 0.6666667 0.5773503 0.7296696), wk = 0.0092593
k( 157) = ( 0.6666667 0.7698004 0.0000000), wk = 0.0092593
k( 158) = ( 0.6666667 0.7698004 0.1459339), wk = 0.0092593
k( 159) = ( 0.6666667 0.7698004 0.2918678), wk = 0.0092593
k( 160) = ( 0.6666667 0.7698004 0.4378018), wk = 0.0092593
k( 161) = ( 0.6666667 0.7698004 0.5837357), wk = 0.0092593
k( 162) = ( 0.6666667 0.7698004 0.7296696), wk = 0.0092593
k( 163) = ( 0.6666667 0.9622505 0.0000000), wk = 0.0092593
k( 164) = ( 0.6666667 0.9622505 0.1459339), wk = 0.0092593
k( 165) = ( 0.6666667 0.9622505 0.2918678), wk = 0.0092593
k( 166) = ( 0.6666667 0.9622505 0.4378018), wk = 0.0092593
k( 167) = ( 0.6666667 0.9622505 0.5837357), wk = 0.0092593
k( 168) = ( 0.6666667 0.9622505 0.7296696), wk = 0.0092593
k( 169) = ( 0.6666667 1.1547005 0.0000000), wk = 0.0092593
k( 170) = ( 0.6666667 1.1547005 0.1459339), wk = 0.0092593
k( 171) = ( 0.6666667 1.1547005 0.2918678), wk = 0.0092593
k( 172) = ( 0.6666667 1.1547005 0.4378018), wk = 0.0092593
k( 173) = ( 0.6666667 1.1547005 0.5837357), wk = 0.0092593
k( 174) = ( 0.6666667 1.1547005 0.7296696), wk = 0.0092593
k( 175) = ( 0.6666667 1.3471506 0.0000000), wk = 0.0092593
k( 176) = ( 0.6666667 1.3471506 0.1459339), wk = 0.0092593
k( 177) = ( 0.6666667 1.3471506 0.2918678), wk = 0.0092593
k( 178) = ( 0.6666667 1.3471506 0.4378018), wk = 0.0092593
k( 179) = ( 0.6666667 1.3471506 0.5837357), wk = 0.0092593
k( 180) = ( 0.6666667 1.3471506 0.7296696), wk = 0.0092593
k( 181) = ( 0.8333333 0.4811252 0.0000000), wk = 0.0092593
k( 182) = ( 0.8333333 0.4811252 0.1459339), wk = 0.0092593
k( 183) = ( 0.8333333 0.4811252 0.2918678), wk = 0.0092593
k( 184) = ( 0.8333333 0.4811252 0.4378018), wk = 0.0092593
k( 185) = ( 0.8333333 0.4811252 0.5837357), wk = 0.0092593
k( 186) = ( 0.8333333 0.4811252 0.7296696), wk = 0.0092593
k( 187) = ( 0.8333333 0.6735753 0.0000000), wk = 0.0092593
k( 188) = ( 0.8333333 0.6735753 0.1459339), wk = 0.0092593
k( 189) = ( 0.8333333 0.6735753 0.2918678), wk = 0.0092593
k( 190) = ( 0.8333333 0.6735753 0.4378018), wk = 0.0092593
k( 191) = ( 0.8333333 0.6735753 0.5837357), wk = 0.0092593
k( 192) = ( 0.8333333 0.6735753 0.7296696), wk = 0.0092593
k( 193) = ( 0.8333333 0.8660254 0.0000000), wk = 0.0092593
k( 194) = ( 0.8333333 0.8660254 0.1459339), wk = 0.0092593
k( 195) = ( 0.8333333 0.8660254 0.2918678), wk = 0.0092593
k( 196) = ( 0.8333333 0.8660254 0.4378018), wk = 0.0092593
k( 197) = ( 0.8333333 0.8660254 0.5837357), wk = 0.0092593
k( 198) = ( 0.8333333 0.8660254 0.7296696), wk = 0.0092593
k( 199) = ( 0.8333333 1.0584755 0.0000000), wk = 0.0092593
k( 200) = ( 0.8333333 1.0584755 0.1459339), wk = 0.0092593
k( 201) = ( 0.8333333 1.0584755 0.2918678), wk = 0.0092593
k( 202) = ( 0.8333333 1.0584755 0.4378018), wk = 0.0092593
k( 203) = ( 0.8333333 1.0584755 0.5837357), wk = 0.0092593
k( 204) = ( 0.8333333 1.0584755 0.7296696), wk = 0.0092593
k( 205) = ( 0.8333333 1.2509256 0.0000000), wk = 0.0092593
k( 206) = ( 0.8333333 1.2509256 0.1459339), wk = 0.0092593
k( 207) = ( 0.8333333 1.2509256 0.2918678), wk = 0.0092593
k( 208) = ( 0.8333333 1.2509256 0.4378018), wk = 0.0092593
k( 209) = ( 0.8333333 1.2509256 0.5837357), wk = 0.0092593
k( 210) = ( 0.8333333 1.2509256 0.7296696), wk = 0.0092593
k( 211) = ( 0.8333333 1.4433757 0.0000000), wk = 0.0092593
k( 212) = ( 0.8333333 1.4433757 0.1459339), wk = 0.0092593
k( 213) = ( 0.8333333 1.4433757 0.2918678), wk = 0.0092593
k( 214) = ( 0.8333333 1.4433757 0.4378018), wk = 0.0092593
k( 215) = ( 0.8333333 1.4433757 0.5837357), wk = 0.0092593
k( 216) = ( 0.8333333 1.4433757 0.7296696), wk = 0.0092593

PseudoPot. # 1 for Mg read from file:
../pp/Mg.pz-n-vbc.UPF
MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
Pseudo is Norm-conserving + core correction, Zval = 2.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1

PseudoPot. # 2 for B read from file:
../pp/B.pz-vbc.UPF
MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 157 points, 1 beta functions with:
l(1) = 0
EPW : 4.05s CPU 8.79s WALL

EPW : 4.10s CPU 8.85s WALL

No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 6 x 6 x 6 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.33333 0.66667 0.50000) : l = 1 mr = 1
( 0.66667 0.33333 0.50000) : l = 1 mr = 1
( 0.50000 1.00000 0.50000) : l = 0 mr = 1
( 0.00000 0.50000 0.50000) : l = 0 mr = 1
( 0.50000 0.50000 0.50000) : l = 0 mr = 1

- Number of bands is ( 8)
- Number of total bands is ( 8)
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 5)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 216 in 24 pools
1 of 9 on ionode
2 of 9 on ionode
3 of 9 on ionode
4 of 9 on ionode
5 of 9 on ionode
6 of 9 on ionode
7 of 9 on ionode
8 of 9 on ionode
9 of 9 on ionode

AMN calculated

MMN
k points = 216 in 24 pools
1 of 9 on ionode
2 of 9 on ionode
3 of 9 on ionode
4 of 9 on ionode
5 of 9 on ionode
6 of 9 on ionode
7 of 9 on ionode
8 of 9 on ionode
9 of 9 on ionode
MMN calculated

Running Wannier90

Wannier Function centers (cartesian, alat) and spreads (ang):

( -0.00000 0.57735 0.44675) : 2.34403
( 0.50000 0.28868 0.44675) : 2.34403
( -0.00000 0.86603 0.64520) : 1.24172
( -0.25000 0.43301 0.64520) : 1.24172
( 0.25000 0.43301 0.64520) : 1.24172

-------------------------------------------------------------------
WANNIER : 6.31s CPU 12.81s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kgmap

Progress kgmap: ########################################
kmaps : 2.58s CPU 3.36s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 24
########################################################################################################################
# WARNING: there are pending errors
# PENDING ERROR (ierr=1)
# ERROR IN: iotk_open_read (iotk_files.f90:611)
# CVS Revision: 1.20
# unit
file=../phonons/save/MgB2.phsave/patterns.1.xml
binary=F
iostat=29
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=2)
# ERROR IN: iotk_getline (iotk_scan.f90:947)
# CVS Revision: 1.23
#
iostat=29
# ERROR IN: iotk_scan_tag (iotk_scan.f90:593)
# CVS Revision: 1.23
# ERROR IN: iotk_scan (iotk_scan.f90:821)
# CVS Revision: 1.23
# ERROR IN: iotk_scan_begin (iotk_scan.f90:98)
# CVS Revision: 1.23
########################################################################################################################
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
In: PMI_Abort(1, application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0)
slurmstepd: error: *** STEP 1917963.1 ON iris-001 CANCELLED AT 2020-07-11T10:29:18 ***
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
srun: error: iris-001: task 0: Exited with exit code 1
srun: error: iris-002: tasks 12-23: Killed
srun: error: iris-001: tasks 1-11: Killed


Please suggest me how can I sort out this error.

Thanks and regards

Sandeep

Dear Sandeep:
Is there a file of patterns.1.xml in your directory of ../phonons/save/MgB2.phsave/ ?

Sincerely,

H. Lee

Dear Lee,

Thanks for reply. Yes I have .xml file. Does it occur because of having this file? Even In my case, the python script pp.py is not working to save the data and I got an error:
Traceback (most recent call last):
File "pp.py", line 50, in <module>
user_input = raw_input('MgB2\n')
NameError: name 'raw_input' is not defined

Could you please suggest me?

thanks

Sandeep

Dear Sandeep:

Yes I have .xml file. Does it occur because of having this file?

No. You should have *.xml files.

Even In my case, the python script pp.py is not working to save the data and I got an error:
Traceback (most recent call last):
File "pp.py", line 50, in <module>
user_input = raw_input('MgB2\n')
NameError: name 'raw_input' is not defined

pp.py generates all necessary data from phonon calculations for use in EPW. The fact that you encounter an error in pp.py means that you don't have necessary data for EPW. This is due to your python environment as the error message indicated.

Sincerely,

H. Lee

Dear Sandeep:

If you are using python v3, you can check the following page:

https://www.edureka.co/community/18327/ ... ur%20error.

Sincerely,

H. Lee

Dear Lee,

Thanks a lot! It is working now.

kind regards

Sandeep

hlee wrote: ↑Tue Jul 14, 2020 6:19 pm Dear Sandeep:

Yes I have .xml file. Does it occur because of having this file?

No. You should have *.xml files.

Even In my case, the python script pp.py is not working to save the data and I got an error:
Traceback (most recent call last):
File "pp.py", line 50, in <module>
user_input = raw_input('MgB2\n')
NameError: name 'raw_input' is not defined

pp.py generates all necessary data from phonon calculations for use in EPW. The fact that you encounter an error in pp.py means that you don't have necessary data for EPW. This is due to your python environment as the error message indicated.

Sincerely,

H. Lee