[Pw_forum] LO-TO splitting in matdyn and dynmat
Uri Argaman
argamanu at post.bgu.ac.il
Fri Sep 29 10:52:54 CEST 2017
Dear QE users and developers
I a little bit confused about the LO-TO splitting implementation.
As long as I understand, the LO-TO splitting in included in phonon
calculation on a grid using matdyn as in the GRID_example in the phonon
code (espresso version 5.4.0).
But I see that a q direction also can be specified using dynmat but I do
not found an example and when I try to use this option I get a very strange
output that seems like a bug, shown below.
Thank you very much
Uri Argaman
Ben-Gurion University
Israel
Program DYNMAT v.5.4.0 starts on 29Sep2017 at 11:25: 9
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);
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
Reading Dynamical Matrix from file SnS.dyn
...Force constants read
...epsilon and Z* read
...Raman cross sections read
Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 8.750696E-03
Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 1.408996E-04
Polarizability (A^3 units)
multiply by 0.177561 for Clausius-Mossotti correction
208.514499 -0.001431 0.000687
-0.001431 250.432087 -0.000245
0.000687 -0.000245 222.813312
IR activities are in (D/A)^2/amu units
Raman activities are in A^4/amu units
multiply Raman by 0.031528 for Clausius-Mossotti correction
# mode [cm-1] [THz] IR Raman depol.fact
1 -0.00 -0.0000 0.0000 0.0000 0.6282
2 -0.00 -0.0000 0.0000 0.0000 0.6732
3 0.00 0.0000 0.0000 0.0000 0.6056
4 30.90 0.9264 0.0000 166.3086 0.5986
5 33.68 1.0096 0.0000 180.0420 0.7500
6 37.24 1.1163 0.0000 67.2629 0.7500
7 55.37 1.6599 0.0000 0.0000 0.7066
8 59.54 1.7850 0.0000 391.9887 0.7500
9 67.97 2.0377 0.1981 0.0000 0.6952
10 78.84 2.3636 0.0000 16.0230 0.7495
11 80.23 2.4052 0.0000 2364.6961 0.6050
12 91.51 2.7434 0.7427 0.0000 0.4744
13 130.39 3.9089 54.0059 0.0000 0.3529
14 142.08 4.2595 0.0000 6899.5133 0.7500
15 174.85 5.2419 0.0000 27086.7190 0.0153
16 174.95 5.2449 0.0001 0.0000 0.0155
17 183.41 5.4983 0.0000 0.0905 0.6085
18 187.94 5.6343 33.8187 0.0000 0.0112
19 195.10 5.8489 2.5529 0.0000 0.7332
20 198.89 5.9627 7.5259 0.0000 0.0694
21 200.09 5.9986 0.0000 7744.8559 0.0453
22 204.42 6.1285 0.0000 466.8406 0.7492
23 242.24 7.2621 36.7227 0.0000 0.1018
24 265.70 7.9655 0.0000 161.9104 0.7500
DYNMAT : 0.02s CPU 0.04s WALL
This run was terminated on: 11:25: 9 29Sep2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
2503 0.000000 0.000279 0.000000 )
( 0.000762 0.000000 -0.333316 0.000000 0.000363 0.000000 )
( 0.000352 0.000000 -0.372372 0.000000 0.000355 0.000000 )
( -0.000591 0.000000 0.372503 0.000000 -0.000279 0.000000 )
( -0.000352 0.000000 0.372372 0.000000 -0.000355 0.000000 )
( 0.000161 0.000000 -0.333886 0.000000 0.000141 0.000000 )
( -0.000762 0.000000 0.333316 0.000000 -0.000363 0.000000 )
( -0.000161 0.000000 0.333886 0.000000 -0.000141 0.000000 )
freq ( 6) = 1.116310 [THz] = 37.236100 [cm-1]
( 0.363523 0.000000 0.000296 0.000000 0.031110 0.000000 )
( 0.342584 0.000000 0.000689 0.000000 0.001621 0.000000 )
( 0.362422 0.000000 0.000659 0.000000 -0.026327 0.000000 )
( -0.363523 0.000000 -0.000296 0.000000 -0.031110 0.000000 )
( -0.362422 0.000000 -0.000659 0.000000 0.026327 0.000000 )
( 0.342738 0.000000 0.000108 0.000000 0.002015 0.000000 )
( -0.342584 0.000000 -0.000689 0.000000 -0.001621 0.000000 )
( -0.342738 0.000000 -0.000108 0.000000 -0.002015 0.000000 )
freq ( 7) = 1.659934 [THz] = 55.369437 [cm-1]
( -0.000121 0.000000 0.467450 0.000000 -0.000062 0.000000 )
( -0.000248 0.000000 -0.177691 0.000000 0.000166 0.000000 )
( 0.000107 0.000000 -0.467376 0.000000 0.000037 0.000000 )
( -0.000121 0.000000 0.467450 0.000000 -0.000062 0.000000 )
( 0.000107 0.000000 -0.467376 0.000000 0.000037 0.000000 )
( 0.000303 0.000000 0.177415 0.000000 -0.000074 0.000000 )
( -0.000248 0.000000 -0.177691 0.000000 0.000166 0.000000 )
( 0.000303 0.000000 0.177415 0.000000 -0.000074 0.000000 )
freq ( 8) = 1.785018 [THz] = 59.541776 [cm-1]
( -0.000213 0.000000 -0.469690 0.000000 -0.000182 0.000000 )
( 0.000050 0.000000 0.171397 0.000000 0.000363 0.000000 )
( -0.000192 0.000000 0.469844 0.000000 0.000378 0.000000 )
( 0.000213 0.000000 0.469690 0.000000 0.000182 0.000000 )
( 0.000192 0.000000 -0.469844 0.000000 -0.000378 0.000000 )
( -0.000431 0.000000 -0.171057 0.000000 -0.000268 0.000000 )
( -0.000050 0.000000 -0.171397 0.000000 -0.000363 0.000000 )
( 0.000431 0.000000 0.171057 0.000000 0.000268 0.000000 )
freq ( 9) = 2.037727 [THz] = 67.971241 [cm-1]
( -0.007454 0.000000 -0.000086 0.000000 -0.430579 0.000000 )
( 0.026981 0.000000 0.000164 0.000000 0.252646 0.000000 )
( -0.007305 0.000000 0.000030 0.000000 0.430558 0.000000 )
( -0.007454 0.000000 -0.000086 0.000000 -0.430579 0.000000 )
( -0.007305 0.000000 0.000030 0.000000 0.430558 0.000000 )
( 0.027650 0.000000 0.000043 0.000000 -0.252566 0.000000 )
( 0.026981 0.000000 0.000164 0.000000 0.252646 0.000000 )
( 0.027650 0.000000 0.000043 0.000000 -0.252566 0.000000 )
freq ( 10) = 2.363625 [THz] = 78.842027 [cm-1]
( 0.025543 0.000000 0.000386 0.000000 -0.428524 0.000000 )
( 0.026609 0.000000 0.000041 0.000000 0.255831 0.000000 )
( 0.028280 0.000000 -0.000189 0.000000 0.428283 0.000000 )
( -0.025543 0.000000 -0.000386 0.000000 0.428524 0.000000 )
( -0.028280 0.000000 0.000189 0.000000 -0.428283 0.000000 )
( 0.028462 0.000000 0.000028 0.000000 -0.254010 0.000000 )
( -0.026609 0.000000 -0.000041 0.000000 -0.255831 0.000000 )
( -0.028462 0.000000 -0.000028 0.000000 0.254010 0.000000 )
freq ( 11) = 2.405234 [THz] = 80.229960 [cm-1]
( -0.372784 0.000000 -0.000176 0.000000 -0.012288 0.000000 )
( -0.237478 0.000000 0.000080 0.000000 0.232269 0.000000 )
( 0.373184 0.000000 -0.000136 0.000000 -0.015033 0.000000 )
( 0.372784 0.000000 0.000176 0.000000 0.012288 0.000000 )
( -0.373184 0.000000 0.000136 0.000000 0.015033 0.000000 )
( 0.237617 0.000000 0.000045 0.000000 0.233629 0.000000 )
( 0.237478 0.000000 -0.000080 0.000000 -0.232269 0.000000 )
( -0.237617 0.000000 -0.000045 0.000000 -0.233629 0.000000 )
freq ( 12) = 2.743431 [THz] = 91.511008 [cm-1]
( -0.399093 0.000000 -0.000148 0.000000 -0.021756 0.000000 )
( -0.289371 0.000000 -0.000026 0.000000 0.080816 0.000000 )
( 0.399152 0.000000 0.000149 0.000000 -0.021977 0.000000 )
( -0.399093 0.000000 -0.000148 0.000000 -0.021756 0.000000 )
( 0.399152 0.000000 0.000149 0.000000 -0.021977 0.000000 )
( 0.289153 0.000000 0.000024 0.000000 0.081060 0.000000 )
( -0.289371 0.000000 -0.000026 0.000000 0.080816 0.000000 )
( 0.289153 0.000000 0.000024 0.000000 0.081060 0.000000 )
freq ( 13) = 3.908911 [THz] = 130.387241 [cm-1]
( -0.000039 0.000000 -0.130324 0.000000 0.000068 0.000000 )
( 0.000139 0.000000 0.483031 0.000000 -0.000102 0.000000 )
( 0.000011 0.000000 -0.130491 0.000000 -0.000013 0.000000 )
( -0.000039 0.000000 -0.130324 0.000000 0.000068 0.000000 )
( 0.000011 0.000000 -0.130491 0.000000 -0.000013 0.000000 )
( -0.000038 0.000000 0.482357 0.000000 -0.000101 0.000000 )
( 0.000139 0.000000 0.483031 0.000000 -0.000102 0.000000 )
( -0.000038 0.000000 0.482357 0.000000 -0.000101 0.000000 )
freq ( 14) = 4.259465 [THz] = 142.080447 [cm-1]
( 0.000210 0.000000 -0.117498 0.000000 -0.000006 0.000000 )
( -0.000851 0.000000 0.486747 0.000000 -0.000064 0.000000 )
( -0.000171 0.000000 -0.117707 0.000000 0.000006 0.000000 )
( -0.000210 0.000000 0.117498 0.000000 0.000006 0.000000 )
( 0.000171 0.000000 0.117707 0.000000 -0.000006 0.000000 )
( 0.000783 0.000000 0.485196 0.000000 -0.000184 0.000000 )
( 0.000851 0.000000 -0.486747 0.000000 0.000064 0.000000 )
( -0.000783 0.000000 -0.485196 0.000000 0.000184 0.000000 )
freq ( 15) = 5.241931 [THz] = 174.852013 [cm-1]
( -0.106290 0.000000 0.000157 0.000000 0.118423 0.000000 )
( 0.152205 0.000000 0.001924 0.000000 -0.449659 0.000000 )
( 0.106206 0.000000 -0.000243 0.000000 0.118736 0.000000 )
( 0.106290 0.000000 -0.000157 0.000000 -0.118423 0.000000 )
( -0.106206 0.000000 0.000243 0.000000 -0.118736 0.000000 )
( -0.151813 0.000000 -0.001416 0.000000 -0.448206 0.000000 )
( -0.152205 0.000000 -0.001924 0.000000 0.449659 0.000000 )
( 0.151813 0.000000 0.001416 0.000000 0.448206 0.000000 )
freq ( 16) = 5.244861 [THz] = 174.949721 [cm-1]
( 0.000363 0.000000 -0.051126 0.000000 -0.000140 0.000000 )
( -0.001431 0.000000 -0.497086 0.000000 0.000729 0.000000 )
( -0.000244 0.000000 0.050964 0.000000 -0.000161 0.000000 )
( 0.000363 0.000000 -0.051126 0.000000 -0.000140 0.000000 )
( -0.000244 0.000000 0.050964 0.000000 -0.000161 0.000000 )
( 0.000991 0.000000 0.497685 0.000000 0.000384 0.000000 )
( -0.001431 0.000000 -0.497086 0.000000 0.000729 0.000000 )
( 0.000991 0.000000 0.497685 0.000000 0.000384 0.000000 )
freq ( 17) = 5.498348 [THz] = 183.405162 [cm-1]
( -0.000006 0.000000 0.049242 0.000000 -0.000406 0.000000 )
( 0.001709 0.000000 0.496973 0.000000 0.001861 0.000000 )
( -0.000140 0.000000 -0.048757 0.000000 -0.000397 0.000000 )
( 0.000006 0.000000 -0.049242 0.000000 0.000406 0.000000 )
( 0.000140 0.000000 0.048757 0.000000 0.000397 0.000000 )
( -0.001788 0.000000 -0.498197 0.000000 0.002283 0.000000 )
( -0.001709 0.000000 -0.496973 0.000000 -0.001861 0.000000 )
( 0.001788 0.000000 0.498197 0.000000 -0.002283 0.000000 )
freq ( 18) = 5.634327 [THz] = 187.940907 [cm-1]
( -0.125815 0.000000 -0.000020 0.000000 -0.011716 0.000000 )
( 0.465981 0.000000 -0.000353 0.000000 -0.140770 0.000000 )
( -0.124548 0.000000 0.000045 0.000000 0.012359 0.000000 )
( -0.125815 0.000000 -0.000020 0.000000 -0.011716 0.000000 )
( -0.124548 0.000000 0.000045 0.000000 0.012359 0.000000 )
( 0.460718 0.000000 0.000261 0.000000 0.138392 0.000000 )
( 0.465981 0.000000 -0.000353 0.000000 -0.140770 0.000000 )
( 0.460718 0.000000 0.000261 0.000000 0.138392 0.000000 )
freq ( 19) = 5.848913 [THz] = 195.098741 [cm-1]
( -0.100064 0.000000 -0.000074 0.000000 0.053806 0.000000 )
( 0.441240 0.000000 -0.001670 0.000000 -0.198914 0.000000 )
( 0.101571 0.000000 0.000139 0.000000 0.053937 0.000000 )
( -0.100064 0.000000 -0.000074 0.000000 0.053806 0.000000 )
( 0.101571 0.000000 0.000139 0.000000 0.053937 0.000000 )
( -0.446818 0.000000 0.001430 0.000000 -0.199888 0.000000 )
( 0.441240 0.000000 -0.001670 0.000000 -0.198914 0.000000 )
( -0.446818 0.000000 0.001430 0.000000 -0.199888 0.000000 )
freq ( 20) = 5.962692 [THz] = 198.894003 [cm-1]
( 0.032344 0.000000 0.000007 0.000000 -0.078351 0.000000 )
( -0.119758 0.000000 -0.000079 0.000000 -0.478198 0.000000 )
( 0.032129 0.000000 -0.000024 0.000000 0.078403 0.000000 )
( 0.032344 0.000000 0.000007 0.000000 -0.078351 0.000000 )
( 0.032129 0.000000 -0.000024 0.000000 0.078403 0.000000 )
( -0.118886 0.000000 0.000141 0.000000 0.478003 0.000000 )
( -0.119758 0.000000 -0.000079 0.000000 -0.478198 0.000000 )
( -0.118886 0.000000 0.000141 0.000000 0.478003 0.000000 )
freq ( 21) = 5.998558 [THz] = 200.090372 [cm-1]
( -0.049830 0.000000 -0.000271 0.000000 -0.028771 0.000000 )
( 0.465895 0.000000 -0.001546 0.000000 0.171677 0.000000 )
( 0.049758 0.000000 0.000064 0.000000 -0.028233 0.000000 )
( 0.049830 0.000000 0.000271 0.000000 0.028771 0.000000 )
( -0.049758 0.000000 -0.000064 0.000000 0.028233 0.000000 )
( -0.465014 0.000000 0.003166 0.000000 0.175028 0.000000 )
( -0.465895 0.000000 0.001546 0.000000 -0.171677 0.000000 )
( 0.465014 0.000000 -0.003166 0.000000 -0.175028 0.000000 )
freq ( 22) = 6.128481 [THz] = 204.424115 [cm-1]
( 0.019623 0.000000 0.000093 0.000000 0.077156 0.000000 )
( -0.099783 0.000000 0.000146 0.000000 0.483001 0.000000 )
( 0.020185 0.000000 -0.000031 0.000000 -0.077115 0.000000 )
( -0.019623 0.000000 -0.000093 0.000000 -0.077156 0.000000 )
( -0.020185 0.000000 0.000031 0.000000 0.077115 0.000000 )
( -0.103598 0.000000 -0.000216 0.000000 -0.483041 0.000000 )
( 0.099783 0.000000 -0.000146 0.000000 -0.483001 0.000000 )
( 0.103598 0.000000 0.000216 0.000000 0.483041 0.000000 )
freq ( 23) = 7.262094 [THz] = 242.237392 [cm-1]
( -0.015447 0.000000 0.000004 0.000000 -0.115658 0.000000 )
( 0.230963 0.000000 0.000058 0.000000 0.427550 0.000000 )
( 0.015482 0.000000 -0.000034 0.000000 -0.115506 0.000000 )
( -0.015447 0.000000 0.000004 0.000000 -0.115658 0.000000 )
( 0.015482 0.000000 -0.000034 0.000000 -0.115506 0.000000 )
( -0.231094 0.000000 0.000051 0.000000 0.428085 0.000000 )
( 0.230963 0.000000 0.000058 0.000000 0.427550 0.000000 )
( -0.231094 0.000000 0.000051 0.000000 0.428085 0.000000 )
freq ( 24) = 7.965542 [THz] = 265.701885 [cm-1]
( -0.121915 0.000000 0.000012 0.000000 0.017841 0.000000 )
( 0.472428 0.000000 0.000053 0.000000 0.107570 0.000000 )
( -0.121896 0.000000 -0.000010 0.000000 -0.017827 0.000000 )
( 0.121915 0.000000 -0.000012 0.000000 -0.017841 0.000000 )
( 0.121896 0.000000 0.000010 0.000000 0.017827 0.000000 )
( 0.472576 0.000000 0.000026 0.000000 -0.107487 0.000000 )
( -0.472428 0.000000 -0.000053 0.000000 -0.107570 0.000000 )
( -0.472576 0.000000 -0.000026 0.000000 0.107487 0.000000 )
**************************************************************************
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