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Error in routine readmat_shuffle2 
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Joined: Sat Mar 03, 2018 7:37 am
Posts: 75
University: IIIT Allahabad
Post Error in routine readmat_shuffle2
Dear Sir,
I am getting this error while running the script.Please help me how to resolve it.



``: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.4.3.0 (svn rev. 14038) starts on 23May2018 at 10:56:35

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), running on 4 processors

MPI processes distributed on 1 nodes
K-points division: npool = 4

Reading data from directory:
./calc.save/

IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 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 475 475 199 173243 173243 46137


--

bravais-lattice index = 4
lattice parameter (a_0) = 4.6487 a.u.
unit-cell volume = 1793.4220 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 0.0E+00
beta = 0.0000
number of iterations used = 0
Exchange-correlation = PZ ( 1 1 0 0 0 0)


celldm(1)= 4.64873 celldm(2)= 0.00000 celldm(3)= 20.61341
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 20.6134 )

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 0.0485 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 C 12.0117 tau( 1) = ( 0.24768 -0.14372 10.30671 )
2 C 12.0117 tau( 2) = ( 0.74554 0.14372 10.30671 )

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


G cutoff = 175.1694 ( 173243 G-vectors) FFT grid: ( 27, 27,576)
number of k points= 256 gaussian broad. (Ry)= 0.0100 ngauss = 0
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125
k( 2) = ( 0.0000000 0.0721688 0.0000000), wk = 0.0078125
k( 3) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0078125
k( 4) = ( 0.0000000 0.2165064 0.0000000), wk = 0.0078125
k( 5) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0078125
k( 6) = ( 0.0000000 0.3608439 0.0000000), wk = 0.0078125
k( 7) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0078125
k( 8) = ( 0.0000000 0.5051815 0.0000000), wk = 0.0078125
k( 9) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0078125
k( 10) = ( 0.0000000 0.6495191 0.0000000), wk = 0.0078125
k( 11) = ( 0.0000000 0.7216878 0.0000000), wk = 0.0078125
k( 12) = ( 0.0000000 0.7938566 0.0000000), wk = 0.0078125
k( 13) = ( 0.0000000 0.8660254 0.0000000), wk = 0.0078125
k( 14) = ( 0.0000000 0.9381942 0.0000000), wk = 0.0078125
k( 15) = ( 0.0000000 1.0103630 0.0000000), wk = 0.0078125
k( 16) = ( 0.0000000 1.0825318 0.0000000), wk = 0.0078125
k( 17) = ( 0.0625000 0.0360844 0.0000000), wk = 0.0078125
k( 18) = ( 0.0625000 0.1082532 0.0000000), wk = 0.0078125
k( 19) = ( 0.0625000 0.1804220 0.0000000), wk = 0.0078125
k( 20) = ( 0.0625000 0.2525907 0.0000000), wk = 0.0078125
k( 21) = ( 0.0625000 0.3247595 0.0000000), wk = 0.0078125
k( 22) = ( 0.0625000 0.3969283 0.0000000), wk = 0.0078125
k( 23) = ( 0.0625000 0.4690971 0.0000000), wk = 0.0078125
k( 24) = ( 0.0625000 0.5412659 0.0000000), wk = 0.0078125
k( 25) = ( 0.0625000 0.6134347 0.0000000), wk = 0.0078125
k( 26) = ( 0.0625000 0.6856034 0.0000000), wk = 0.0078125
k( 27) = ( 0.0625000 0.7577722 0.0000000), wk = 0.0078125
k( 28) = ( 0.0625000 0.8299410 0.0000000), wk = 0.0078125
k( 29) = ( 0.0625000 0.9021098 0.0000000), wk = 0.0078125
k( 30) = ( 0.0625000 0.9742786 0.0000000), wk = 0.0078125
k( 31) = ( 0.0625000 1.0464474 0.0000000), wk = 0.0078125
k( 32) = ( 0.0625000 1.1186161 0.0000000), wk = 0.0078125
k( 33) = ( 0.1250000 0.0721688 0.0000000), wk = 0.0078125
k( 34) = ( 0.1250000 0.1443376 0.0000000), wk = 0.0078125
k( 35) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0078125
k( 36) = ( 0.1250000 0.2886751 0.0000000), wk = 0.0078125
k( 37) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0078125
k( 38) = ( 0.1250000 0.4330127 0.0000000), wk = 0.0078125
k( 39) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0078125
k( 40) = ( 0.1250000 0.5773503 0.0000000), wk = 0.0078125
k( 41) = ( 0.1250000 0.6495191 0.0000000), wk = 0.0078125
k( 42) = ( 0.1250000 0.7216878 0.0000000), wk = 0.0078125
k( 43) = ( 0.1250000 0.7938566 0.0000000), wk = 0.0078125
k( 44) = ( 0.1250000 0.8660254 0.0000000), wk = 0.0078125
k( 45) = ( 0.1250000 0.9381942 0.0000000), wk = 0.0078125
k( 46) = ( 0.1250000 1.0103630 0.0000000), wk = 0.0078125
k( 47) = ( 0.1250000 1.0825318 0.0000000), wk = 0.0078125
k( 48) = ( 0.1250000 1.1547005 0.0000000), wk = 0.0078125
k( 49) = ( 0.1875000 0.1082532 0.0000000), wk = 0.0078125
k( 50) = ( 0.1875000 0.1804220 0.0000000), wk = 0.0078125
k( 51) = ( 0.1875000 0.2525907 0.0000000), wk = 0.0078125
k( 52) = ( 0.1875000 0.3247595 0.0000000), wk = 0.0078125
k( 53) = ( 0.1875000 0.3969283 0.0000000), wk = 0.0078125
k( 54) = ( 0.1875000 0.4690971 0.0000000), wk = 0.0078125
k( 55) = ( 0.1875000 0.5412659 0.0000000), wk = 0.0078125
k( 56) = ( 0.1875000 0.6134347 0.0000000), wk = 0.0078125
k( 57) = ( 0.1875000 0.6856034 0.0000000), wk = 0.0078125
k( 58) = ( 0.1875000 0.7577722 0.0000000), wk = 0.0078125
k( 59) = ( 0.1875000 0.8299410 0.0000000), wk = 0.0078125
k( 60) = ( 0.1875000 0.9021098 0.0000000), wk = 0.0078125
k( 61) = ( 0.1875000 0.9742786 0.0000000), wk = 0.0078125
k( 62) = ( 0.1875000 1.0464474 0.0000000), wk = 0.0078125
k( 63) = ( 0.1875000 1.1186161 0.0000000), wk = 0.0078125
k( 64) = ( 0.1875000 1.1907849 0.0000000), wk = 0.0078125
k( 65) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0078125
k( 66) = ( 0.2500000 0.2165064 0.0000000), wk = 0.0078125
k( 67) = ( 0.2500000 0.2886751 0.0000000), wk = 0.0078125
k( 68) = ( 0.2500000 0.3608439 0.0000000), wk = 0.0078125
k( 69) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0078125
k( 70) = ( 0.2500000 0.5051815 0.0000000), wk = 0.0078125
k( 71) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0078125
k( 72) = ( 0.2500000 0.6495191 0.0000000), wk = 0.0078125
k( 73) = ( 0.2500000 0.7216878 0.0000000), wk = 0.0078125
k( 74) = ( 0.2500000 0.7938566 0.0000000), wk = 0.0078125
k( 75) = ( 0.2500000 0.8660254 0.0000000), wk = 0.0078125
k( 76) = ( 0.2500000 0.9381942 0.0000000), wk = 0.0078125
k( 77) = ( 0.2500000 1.0103630 0.0000000), wk = 0.0078125
k( 78) = ( 0.2500000 1.0825318 0.0000000), wk = 0.0078125
k( 79) = ( 0.2500000 1.1547005 0.0000000), wk = 0.0078125
k( 80) = ( 0.2500000 1.2268693 0.0000000), wk = 0.0078125
k( 81) = ( 0.3125000 0.1804220 0.0000000), wk = 0.0078125
k( 82) = ( 0.3125000 0.2525907 0.0000000), wk = 0.0078125
k( 83) = ( 0.3125000 0.3247595 0.0000000), wk = 0.0078125
k( 84) = ( 0.3125000 0.3969283 0.0000000), wk = 0.0078125
k( 85) = ( 0.3125000 0.4690971 0.0000000), wk = 0.0078125
k( 86) = ( 0.3125000 0.5412659 0.0000000), wk = 0.0078125
k( 87) = ( 0.3125000 0.6134347 0.0000000), wk = 0.0078125
k( 88) = ( 0.3125000 0.6856034 0.0000000), wk = 0.0078125
k( 89) = ( 0.3125000 0.7577722 0.0000000), wk = 0.0078125
k( 90) = ( 0.3125000 0.8299410 0.0000000), wk = 0.0078125
k( 91) = ( 0.3125000 0.9021098 0.0000000), wk = 0.0078125
k( 92) = ( 0.3125000 0.9742786 0.0000000), wk = 0.0078125
k( 93) = ( 0.3125000 1.0464474 0.0000000), wk = 0.0078125
k( 94) = ( 0.3125000 1.1186161 0.0000000), wk = 0.0078125
k( 95) = ( 0.3125000 1.1907849 0.0000000), wk = 0.0078125
k( 96) = ( 0.3125000 1.2629537 0.0000000), wk = 0.0078125
k( 97) = ( 0.3750000 0.2165064 0.0000000), wk = 0.0078125
k( 98) = ( 0.3750000 0.2886751 0.0000000), wk = 0.0078125
k( 99) = ( 0.3750000 0.3608439 0.0000000), wk = 0.0078125
k( 100) = ( 0.3750000 0.4330127 0.0000000), wk = 0.0078125
k( 101) = ( 0.3750000 0.5051815 0.0000000), wk = 0.0078125
k( 102) = ( 0.3750000 0.5773503 0.0000000), wk = 0.0078125
k( 103) = ( 0.3750000 0.6495191 0.0000000), wk = 0.0078125
k( 104) = ( 0.3750000 0.7216878 0.0000000), wk = 0.0078125
k( 105) = ( 0.3750000 0.7938566 0.0000000), wk = 0.0078125
k( 106) = ( 0.3750000 0.8660254 0.0000000), wk = 0.0078125
k( 107) = ( 0.3750000 0.9381942 0.0000000), wk = 0.0078125
k( 108) = ( 0.3750000 1.0103630 0.0000000), wk = 0.0078125
k( 109) = ( 0.3750000 1.0825318 0.0000000), wk = 0.0078125
k( 110) = ( 0.3750000 1.1547005 0.0000000), wk = 0.0078125
k( 111) = ( 0.3750000 1.2268693 0.0000000), wk = 0.0078125
k( 112) = ( 0.3750000 1.2990381 0.0000000), wk = 0.0078125
k( 113) = ( 0.4375000 0.2525907 0.0000000), wk = 0.0078125
k( 114) = ( 0.4375000 0.3247595 0.0000000), wk = 0.0078125
k( 115) = ( 0.4375000 0.3969283 0.0000000), wk = 0.0078125
k( 116) = ( 0.4375000 0.4690971 0.0000000), wk = 0.0078125
k( 117) = ( 0.4375000 0.5412659 0.0000000), wk = 0.0078125
k( 118) = ( 0.4375000 0.6134347 0.0000000), wk = 0.0078125
k( 119) = ( 0.4375000 0.6856034 0.0000000), wk = 0.0078125
k( 120) = ( 0.4375000 0.7577722 0.0000000), wk = 0.0078125
k( 121) = ( 0.4375000 0.8299410 0.0000000), wk = 0.0078125
k( 122) = ( 0.4375000 0.9021098 0.0000000), wk = 0.0078125
k( 123) = ( 0.4375000 0.9742786 0.0000000), wk = 0.0078125
k( 124) = ( 0.4375000 1.0464474 0.0000000), wk = 0.0078125
k( 125) = ( 0.4375000 1.1186161 0.0000000), wk = 0.0078125
k( 126) = ( 0.4375000 1.1907849 0.0000000), wk = 0.0078125
k( 127) = ( 0.4375000 1.2629537 0.0000000), wk = 0.0078125
k( 128) = ( 0.4375000 1.3351225 0.0000000), wk = 0.0078125
k( 129) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0078125
k( 130) = ( 0.5000000 0.3608439 0.0000000), wk = 0.0078125
k( 131) = ( 0.5000000 0.4330127 0.0000000), wk = 0.0078125
k( 132) = ( 0.5000000 0.5051815 0.0000000), wk = 0.0078125
k( 133) = ( 0.5000000 0.5773503 0.0000000), wk = 0.0078125
k( 134) = ( 0.5000000 0.6495191 0.0000000), wk = 0.0078125
k( 135) = ( 0.5000000 0.7216878 0.0000000), wk = 0.0078125
k( 136) = ( 0.5000000 0.7938566 0.0000000), wk = 0.0078125
k( 137) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0078125
k( 138) = ( 0.5000000 0.9381942 0.0000000), wk = 0.0078125
k( 139) = ( 0.5000000 1.0103630 0.0000000), wk = 0.0078125
k( 140) = ( 0.5000000 1.0825318 0.0000000), wk = 0.0078125
k( 141) = ( 0.5000000 1.1547005 0.0000000), wk = 0.0078125
k( 142) = ( 0.5000000 1.2268693 0.0000000), wk = 0.0078125
k( 143) = ( 0.5000000 1.2990381 0.0000000), wk = 0.0078125
k( 144) = ( 0.5000000 1.3712069 0.0000000), wk = 0.0078125
k( 145) = ( 0.5625000 0.3247595 0.0000000), wk = 0.0078125
k( 146) = ( 0.5625000 0.3969283 0.0000000), wk = 0.0078125
k( 147) = ( 0.5625000 0.4690971 0.0000000), wk = 0.0078125
k( 148) = ( 0.5625000 0.5412659 0.0000000), wk = 0.0078125
k( 149) = ( 0.5625000 0.6134347 0.0000000), wk = 0.0078125
k( 150) = ( 0.5625000 0.6856034 0.0000000), wk = 0.0078125
k( 151) = ( 0.5625000 0.7577722 0.0000000), wk = 0.0078125
k( 152) = ( 0.5625000 0.8299410 0.0000000), wk = 0.0078125
k( 153) = ( 0.5625000 0.9021098 0.0000000), wk = 0.0078125
k( 154) = ( 0.5625000 0.9742786 0.0000000), wk = 0.0078125
k( 155) = ( 0.5625000 1.0464474 0.0000000), wk = 0.0078125
k( 156) = ( 0.5625000 1.1186161 0.0000000), wk = 0.0078125
k( 157) = ( 0.5625000 1.1907849 0.0000000), wk = 0.0078125
k( 158) = ( 0.5625000 1.2629537 0.0000000), wk = 0.0078125
k( 159) = ( 0.5625000 1.3351225 0.0000000), wk = 0.0078125
k( 160) = ( 0.5625000 1.4072913 0.0000000), wk = 0.0078125
k( 161) = ( 0.6250000 0.3608439 0.0000000), wk = 0.0078125
k( 162) = ( 0.6250000 0.4330127 0.0000000), wk = 0.0078125
k( 163) = ( 0.6250000 0.5051815 0.0000000), wk = 0.0078125
k( 164) = ( 0.6250000 0.5773503 0.0000000), wk = 0.0078125
k( 165) = ( 0.6250000 0.6495191 0.0000000), wk = 0.0078125
k( 166) = ( 0.6250000 0.7216878 0.0000000), wk = 0.0078125
k( 167) = ( 0.6250000 0.7938566 0.0000000), wk = 0.0078125
k( 168) = ( 0.6250000 0.8660254 0.0000000), wk = 0.0078125
k( 169) = ( 0.6250000 0.9381942 0.0000000), wk = 0.0078125
k( 170) = ( 0.6250000 1.0103630 0.0000000), wk = 0.0078125
k( 171) = ( 0.6250000 1.0825318 0.0000000), wk = 0.0078125
k( 172) = ( 0.6250000 1.1547005 0.0000000), wk = 0.0078125
k( 173) = ( 0.6250000 1.2268693 0.0000000), wk = 0.0078125
k( 174) = ( 0.6250000 1.2990381 0.0000000), wk = 0.0078125
k( 175) = ( 0.6250000 1.3712069 0.0000000), wk = 0.0078125
k( 176) = ( 0.6250000 1.4433757 0.0000000), wk = 0.0078125
k( 177) = ( 0.6875000 0.3969283 0.0000000), wk = 0.0078125
k( 178) = ( 0.6875000 0.4690971 0.0000000), wk = 0.0078125
k( 179) = ( 0.6875000 0.5412659 0.0000000), wk = 0.0078125
k( 180) = ( 0.6875000 0.6134347 0.0000000), wk = 0.0078125
k( 181) = ( 0.6875000 0.6856034 0.0000000), wk = 0.0078125
k( 182) = ( 0.6875000 0.7577722 0.0000000), wk = 0.0078125
k( 183) = ( 0.6875000 0.8299410 0.0000000), wk = 0.0078125
k( 184) = ( 0.6875000 0.9021098 0.0000000), wk = 0.0078125
k( 185) = ( 0.6875000 0.9742786 0.0000000), wk = 0.0078125
k( 186) = ( 0.6875000 1.0464474 0.0000000), wk = 0.0078125
k( 187) = ( 0.6875000 1.1186161 0.0000000), wk = 0.0078125
k( 188) = ( 0.6875000 1.1907849 0.0000000), wk = 0.0078125
k( 189) = ( 0.6875000 1.2629537 0.0000000), wk = 0.0078125
k( 190) = ( 0.6875000 1.3351225 0.0000000), wk = 0.0078125
k( 191) = ( 0.6875000 1.4072913 0.0000000), wk = 0.0078125
k( 192) = ( 0.6875000 1.4794601 0.0000000), wk = 0.0078125
k( 193) = ( 0.7500000 0.4330127 0.0000000), wk = 0.0078125
k( 194) = ( 0.7500000 0.5051815 0.0000000), wk = 0.0078125
k( 195) = ( 0.7500000 0.5773503 0.0000000), wk = 0.0078125
k( 196) = ( 0.7500000 0.6495191 0.0000000), wk = 0.0078125
k( 197) = ( 0.7500000 0.7216878 0.0000000), wk = 0.0078125
k( 198) = ( 0.7500000 0.7938566 0.0000000), wk = 0.0078125
k( 199) = ( 0.7500000 0.8660254 0.0000000), wk = 0.0078125
k( 200) = ( 0.7500000 0.9381942 0.0000000), wk = 0.0078125
k( 201) = ( 0.7500000 1.0103630 0.0000000), wk = 0.0078125
k( 202) = ( 0.7500000 1.0825318 0.0000000), wk = 0.0078125
k( 203) = ( 0.7500000 1.1547005 0.0000000), wk = 0.0078125
k( 204) = ( 0.7500000 1.2268693 0.0000000), wk = 0.0078125
k( 205) = ( 0.7500000 1.2990381 0.0000000), wk = 0.0078125
k( 206) = ( 0.7500000 1.3712069 0.0000000), wk = 0.0078125
k( 207) = ( 0.7500000 1.4433757 0.0000000), wk = 0.0078125
k( 208) = ( 0.7500000 1.5155445 0.0000000), wk = 0.0078125
k( 209) = ( 0.8125000 0.4690971 0.0000000), wk = 0.0078125
k( 210) = ( 0.8125000 0.5412659 0.0000000), wk = 0.0078125
k( 211) = ( 0.8125000 0.6134347 0.0000000), wk = 0.0078125
k( 212) = ( 0.8125000 0.6856034 0.0000000), wk = 0.0078125
k( 213) = ( 0.8125000 0.7577722 0.0000000), wk = 0.0078125
k( 214) = ( 0.8125000 0.8299410 0.0000000), wk = 0.0078125
k( 215) = ( 0.8125000 0.9021098 0.0000000), wk = 0.0078125
k( 216) = ( 0.8125000 0.9742786 0.0000000), wk = 0.0078125
k( 217) = ( 0.8125000 1.0464474 0.0000000), wk = 0.0078125
k( 218) = ( 0.8125000 1.1186161 0.0000000), wk = 0.0078125
k( 219) = ( 0.8125000 1.1907849 0.0000000), wk = 0.0078125
k( 220) = ( 0.8125000 1.2629537 0.0000000), wk = 0.0078125
k( 221) = ( 0.8125000 1.3351225 0.0000000), wk = 0.0078125
k( 222) = ( 0.8125000 1.4072913 0.0000000), wk = 0.0078125
k( 223) = ( 0.8125000 1.4794601 0.0000000), wk = 0.0078125
k( 224) = ( 0.8125000 1.5516288 0.0000000), wk = 0.0078125
k( 225) = ( 0.8750000 0.5051815 0.0000000), wk = 0.0078125
k( 226) = ( 0.8750000 0.5773503 0.0000000), wk = 0.0078125
k( 227) = ( 0.8750000 0.6495191 0.0000000), wk = 0.0078125
k( 228) = ( 0.8750000 0.7216878 0.0000000), wk = 0.0078125
k( 229) = ( 0.8750000 0.7938566 0.0000000), wk = 0.0078125
k( 230) = ( 0.8750000 0.8660254 0.0000000), wk = 0.0078125
k( 231) = ( 0.8750000 0.9381942 0.0000000), wk = 0.0078125
k( 232) = ( 0.8750000 1.0103630 0.0000000), wk = 0.0078125
k( 233) = ( 0.8750000 1.0825318 0.0000000), wk = 0.0078125
k( 234) = ( 0.8750000 1.1547005 0.0000000), wk = 0.0078125
k( 235) = ( 0.8750000 1.2268693 0.0000000), wk = 0.0078125
k( 236) = ( 0.8750000 1.2990381 0.0000000), wk = 0.0078125
k( 237) = ( 0.8750000 1.3712069 0.0000000), wk = 0.0078125
k( 238) = ( 0.8750000 1.4433757 0.0000000), wk = 0.0078125
k( 239) = ( 0.8750000 1.5155445 0.0000000), wk = 0.0078125
k( 240) = ( 0.8750000 1.5877132 0.0000000), wk = 0.0078125
k( 241) = ( 0.9375000 0.5412659 0.0000000), wk = 0.0078125
k( 242) = ( 0.9375000 0.6134347 0.0000000), wk = 0.0078125
k( 243) = ( 0.9375000 0.6856034 0.0000000), wk = 0.0078125
k( 244) = ( 0.9375000 0.7577722 0.0000000), wk = 0.0078125
k( 245) = ( 0.9375000 0.8299410 0.0000000), wk = 0.0078125
k( 246) = ( 0.9375000 0.9021098 0.0000000), wk = 0.0078125
k( 247) = ( 0.9375000 0.9742786 0.0000000), wk = 0.0078125
k( 248) = ( 0.9375000 1.0464474 0.0000000), wk = 0.0078125
k( 249) = ( 0.9375000 1.1186161 0.0000000), wk = 0.0078125
k( 250) = ( 0.9375000 1.1907849 0.0000000), wk = 0.0078125
k( 251) = ( 0.9375000 1.2629537 0.0000000), wk = 0.0078125
k( 252) = ( 0.9375000 1.3351225 0.0000000), wk = 0.0078125
k( 253) = ( 0.9375000 1.4072913 0.0000000), wk = 0.0078125
k( 254) = ( 0.9375000 1.4794601 0.0000000), wk = 0.0078125
k( 255) = ( 0.9375000 1.5516288 0.0000000), wk = 0.0078125
k( 256) = ( 0.9375000 1.6237976 0.0000000), wk = 0.0078125

PseudoPot. # 1 for C read from file:
./C_PZ_r.oncvpsp.upf
MD5 check sum: 8244e5e5a9dbe7466d722c8d0ea51c4b
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1234 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 8.05s CPU 34.38s WALL

EPW : 30.85s CPU 59.36s WALL

No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 16 x 16 x 1 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.99756 0.56682 0.96592) : l = 0 mr = 1
( 0.74793 0.36739 0.48064) : l = 0 mr = 1
( 0.07375 0.00536 0.34708) : l = 0 mr = 1
( 0.34224 0.21795 0.13316) : l = 0 mr = 1
( 0.90052 0.38677 0.44548) : l = 0 mr = 1
( 0.66193 0.01611 0.65085) : l = 0 mr = 1
( 0.64641 0.32299 0.85569) : l = 0 mr = 1
( 0.40129 0.20687 0.96854) : l = 0 mr = 1

- Number of bands is ( 20)
- Number of wannier functions is ( 8)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 256 in 4 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode

AMN calculated

MMN
k points = 256 in 4 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode
MMN calculated

Running Wannier90

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

( 0.76331 0.59782 -2.52659) : 32.01251
( 0.77234 0.68360 4.25696) : 77.66098
( -0.04502 -0.07908 8.58230) : 38.90560
( 0.19348 -0.05884 3.42775) : 20.19833
( 0.83862 0.11635 8.99787) : 57.29449
( 0.78618 -0.28855 -7.78560) : 65.23885
( 0.56202 0.27763 -5.23224) : 37.64727
( 0.18074 0.17262 0.05952) : 30.14148

-------------------------------------------------------------------
WANNIER : 953.82s CPU 1021.53s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kmap and kgmap
Progress kmap: ########################################
Progress kgmap: ########################################
kmaps : 511.32s CPU 514.02s WALL ( 1 calls)
Symmetries of bravais lattice: 24
Symmetries of crystal: 2


===================================================================
irreducible q point # 1
===================================================================

Symmetries of small group of q: 2
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

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine readmat_shuffle2 (2):
opening file./save/calc.dyn_q1
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------

Thanks and regards,
Anindya Bose
JRF,IIIT ALLAHABAD


Wed May 23, 2018 6:15 am
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Site Admin
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 569
University: Oxford
Post Re: Error in routine readmat_shuffle2
Hello,

The code is telling you that it cannot find the dynamical matrix from the save folder "./save/calc.dyn_q1"

You have to run the pp.py script from EPW/bin/pp.py in the directory to create the save folder.

Best,
Samuel

_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK


Tue May 29, 2018 1:23 pm
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