Program PHONON v.4.2.1 starts on 17Jan2011 at 0:32:23
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
"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/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 16 processors
R & G space division: proc/pool = 16
Ultrasoft (Vanderbilt) Pseudopotentials
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Planes per process (thick) : nr3 = 64 npp = 4 ncplane = 4096
Planes per process (smooth): nr3s= 45 npps= 3 ncplanes= 2025
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 4 173 6056 3 87 2148 25 334
2 4 173 6056 3 87 2146 25 334
3 4 173 6056 3 87 2145 25 334
4 4 173 6056 3 87 2141 25 334
5 4 173 6056 3 87 2143 25 334
6 4 173 6056 3 87 2149 26 333
7 4 173 6056 3 87 2150 26 333
8 4 174 6058 3 87 2151 26 333
9 4 174 6058 3 87 2144 27 333
10 4 174 6058 3 88 2151 26 332
11 4 173 6056 3 87 2141 26 332
12 4 174 6059 3 87 2141 26 332
13 4 174 6059 3 87 2142 26 332
14 4 173 6055 2 87 2144 25 333
15 4 173 6055 2 87 2142 25 333
16 4 173 6055 2 87 2149 25 333
tot 64 2773 96905 45 1393 34327 409 5329
negative rho (up, down): 0.139E-03 0.139E-03
autoval = -.2197E+01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.40825 0.00000 0.00000 0.40825 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.40825 0.00000 0.00000 -0.40825)
Real(aut_vet)= ( 0.00000 0.40825 0.00000 0.00000 -0.40825 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.1975E+01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 -0.12339 0.72190 -0.68091)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.1975E+01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 -0.79445 -0.48303 -0.36814)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.1975E+01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 -0.59466 0.49553 0.63311)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.1114E+01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 -0.10285 -0.11910 0.00000 0.10285 0.11910)
Real(aut_vet)= ( 0.11910 -0.47459 0.00000 -0.11910 0.47459 0.00000)
Real(aut_vet)= ( 0.10285 0.00000 -0.47459 -0.10285 0.00000 0.47459)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.1114E+01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 -0.37750 0.32786 0.00000 0.37750 -0.32786)
Real(aut_vet)= ( -0.32786 -0.00047 0.00000 0.32786 0.00047 0.00000)
Real(aut_vet)= ( 0.37750 0.00000 -0.00047 -0.37750 0.00000 0.00047)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.1114E+01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 -0.31131 -0.35822 0.00000 0.31131 0.35822)
Real(aut_vet)= ( 0.35822 0.15736 0.00000 -0.35822 -0.15736 0.00000)
Real(aut_vet)= ( 0.31131 0.00000 0.15736 -0.31131 0.00000 -0.15736)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.7482E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.28849 0.46808 0.44460 -0.28849 0.46808 0.44460)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.7482E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.32289 -0.52631 0.34458 -0.32289 -0.52631 0.34458)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.7482E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.55903 0.06244 -0.42847 -0.55903 0.06244 -0.42847)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.4090E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.48555 0.00000 0.00000 0.48555 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.02774 0.00000 0.00000 -0.02774)
Real(aut_vet)= ( 0.00000 -0.51329 0.00000 0.00000 0.51329 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.4090E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.31237 0.00000 0.00000 0.31237 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 -0.57668 0.00000 0.00000 0.57668)
Real(aut_vet)= ( 0.00000 0.26431 0.00000 0.00000 -0.26431 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.2648E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.49177 -0.02244 0.00744 -0.49177 -0.02244 0.00744)
Real(aut_vet)= ( -0.35776 -0.02244 0.01023 -0.35776 -0.02244 0.01023)
Real(aut_vet)= ( -0.35776 -0.03085 0.00744 -0.35776 -0.03085 0.00744)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.2648E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.00740 -0.03251 -0.35702 -0.00740 -0.03251 -0.35702)
Real(aut_vet)= ( -0.00539 -0.03251 -0.49076 -0.00539 -0.03251 -0.49076)
Real(aut_vet)= ( -0.00539 -0.04468 -0.35702 -0.00539 -0.04468 -0.35702)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = -.2648E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.03165 0.35636 -0.03210 -0.03165 0.35636 -0.03210)
Real(aut_vet)= ( -0.02302 0.35636 -0.04412 -0.02302 0.35636 -0.04412)
Real(aut_vet)= ( -0.02302 0.48985 -0.03210 -0.02302 0.48985 -0.03210)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.1875E-01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.10287 0.47404 0.51449 0.10287 -0.47404 -0.51449)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.1875E-01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.65732 -0.24351 0.09294 0.65732 0.24351 -0.09294)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.1875E-01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.23948 0.46474 -0.47609 0.23948 -0.46474 0.47609)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.5946E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 -0.02433 0.49795 0.00000 -0.02433 0.49795)
Real(aut_vet)= ( 0.03811 0.02433 0.00000 0.03811 0.02433 0.00000)
Real(aut_vet)= ( -0.03811 0.00000 -0.49795 -0.03811 0.00000 -0.49795)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.5946E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 -0.42147 -0.00001 0.00000 -0.42147 -0.00001)
Real(aut_vet)= ( -0.26900 0.42147 0.00000 -0.26900 0.42147 0.00000)
Real(aut_vet)= ( 0.26900 0.00000 0.00001 0.26900 0.00000 0.00001)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.5946E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 -0.26790 -0.04521 0.00000 -0.26790 -0.04521)
Real(aut_vet)= ( 0.41975 0.26790 0.00000 0.41975 0.26790 0.00000)
Real(aut_vet)= ( -0.41975 0.00000 0.04521 -0.41975 0.00000 0.04521)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.7718E+00
Real(aut_vet)= ( -0.73595 0.55224 0.39167 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.7718E+00
Real(aut_vet)= ( -0.53897 -0.12777 -0.83258 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.7718E+00
Real(aut_vet)= ( -0.40974 -0.82384 0.39167 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.8855E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 -0.00396 0.02993 0.00000 0.00396 -0.02993)
Real(aut_vet)= ( 0.02993 0.49909 0.00000 -0.02993 -0.49909 0.00000)
Real(aut_vet)= ( -0.00396 0.00000 -0.49909 0.00396 0.00000 0.49909)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.8855E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 -0.49369 -0.07920 0.00000 0.49369 0.07920)
Real(aut_vet)= ( -0.07920 0.00083 0.00000 0.07920 -0.00083 0.00000)
Real(aut_vet)= ( -0.49369 0.00000 -0.00083 0.49369 0.00000 0.00083)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.8855E+00
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 -0.07910 0.49278 0.00000 0.07910 -0.49278)
Real(aut_vet)= ( 0.49278 -0.03018 0.00000 -0.49278 0.03018 0.00000)
Real(aut_vet)= ( -0.07910 0.00000 0.03018 0.07910 0.00000 -0.03018)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.1511E+01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.21275 0.24521 0.19986 -0.21275 0.24521 0.19986)
Real(aut_vet)= ( 0.14622 0.24521 -0.29079 0.14622 0.24521 -0.29079)
Real(aut_vet)= ( 0.14622 -0.35677 0.19986 0.14622 -0.35677 0.19986)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.1511E+01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.14893 0.17165 -0.28549 -0.14893 0.17165 -0.28549)
Real(aut_vet)= ( 0.10236 0.17165 0.41539 0.10236 0.17165 0.41539)
Real(aut_vet)= ( 0.10236 -0.24975 -0.28549 0.10236 -0.24975 -0.28549)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
autoval = 0.1511E+01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( -0.43550 -0.17849 0.00000 -0.43550 -0.17849 0.00000)
Real(aut_vet)= ( 0.29932 -0.17849 0.00000 0.29932 -0.17849 0.00000)
Real(aut_vet)= ( 0.29932 0.25970 0.00000 0.29932 0.25970 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Calculation of q = 0.0000000 0.0000000 0.0000000
bravais-lattice index = 2
lattice parameter (a_0) = 14.2042 a.u.
unit-cell volume = 716.4570 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 4
kinetic-energy cut-off = 50.0000 Ry
charge density cut-off = 400.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PW PBE PBE (1434)
EXX-fraction = 0.00
celldm(1)= 14.20420 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) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 Mn1 55.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Mn2 55.0000 tau( 2) = ( -0.50000 0.50000 0.50000 )
3 Ca 40.0000 tau( 3) = ( -0.25000 0.25000 0.25000 )
4 Ca 40.0000 tau( 4) = ( -0.75000 0.75000 0.75000 )
5 O 16.0000 tau( 5) = ( -0.75000 0.50000 0.50000 )
6 O 16.0000 tau( 6) = ( -0.25000 0.50000 0.50000 )
7 O 16.0000 tau( 7) = ( -0.50000 0.50000 0.75000 )
8 O 16.0000 tau( 8) = ( -0.50000 0.50000 0.25000 )
9 O 16.0000 tau( 9) = ( -0.50000 0.75000 0.50000 )
10 O 16.0000 tau(10) = ( -0.50000 0.25000 0.50000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
49 Sym.Ops. (with q -> -q+G )
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( 0 1 -1 )
( 1 0 -1 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( -1 0 1 )
( -1 1 0 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( -1 0 1 )
( 0 -1 1 )
( 0 0 1 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 1 0 )
( 0 1 -1 )
( -1 1 0 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 1 0 -1 )
( 1 0 0 )
( 1 -1 0 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cart. axis [1,0,1]
cryst. s( 9) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 10 180 deg rotation - cart. axis [-1,0,1]
cryst. s(10) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 11 90 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 0 1 -1 )
( -1 1 0 )
( 0 1 0 )
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 90 deg rotation - cart. axis [0,-1,0]
cryst. s(12) = ( 0 -1 1 )
( 0 0 1 )
( -1 0 1 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 13 180 deg rotation - cart. axis [0,1,1]
cryst. s(13) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 14 180 deg rotation - cart. axis [0,1,-1]
cryst. s(14) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 15 90 deg rotation - cart. axis [-1,0,0]
cryst. s(15) = ( 0 0 1 )
( -1 0 1 )
( 0 -1 1 )
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 16 90 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( 1 -1 0 )
( 1 0 -1 )
( 1 0 0 )
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(17) = ( -1 0 1 )
( -1 1 0 )
( -1 0 0 )
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 18 120 deg rotation - cart. axis [-1,1,1]
cryst. s(18) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 19 120 deg rotation - cart. axis [1,1,-1]
cryst. s(19) = ( 1 0 -1 )
( 0 0 -1 )
( 0 1 -1 )
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 20 120 deg rotation - cart. axis [1,-1,1]
cryst. s(20) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 21 120 deg rotation - cart. axis [1,1,1]
cryst. s(21) = ( 0 0 -1 )
( 0 1 -1 )
( 1 0 -1 )
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 22 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(22) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(23) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(24) = ( 1 -1 0 )
( 0 -1 1 )
( 0 -1 0 )
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 25 inversion
cryst. s(25) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(26) = ( 0 -1 1 )
( -1 0 1 )
( 0 0 1 )
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(27) = ( 1 0 0 )
( 1 0 -1 )
( 1 -1 0 )
cart. s(27) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(28) = ( 0 1 -1 )
( 0 1 0 )
( -1 1 0 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(29) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(30) = ( 1 0 -1 )
( 0 1 -1 )
( 0 0 -1 )
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(31) = ( 0 -1 0 )
( 0 -1 1 )
( 1 -1 0 )
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(32) = ( -1 0 1 )
( -1 0 0 )
( -1 1 0 )
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s(33) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(34) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(35) = ( 0 -1 1 )
( 1 -1 0 )
( 0 -1 0 )
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(36) = ( 0 1 -1 )
( 0 0 -1 )
( 1 0 -1 )
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s(37) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(38) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(39) = ( 0 0 -1 )
( 1 0 -1 )
( 0 1 -1 )
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(40) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(41) = ( 1 0 -1 )
( 1 -1 0 )
( 1 0 0 )
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(42) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(43) = ( -1 0 1 )
( 0 0 1 )
( 0 -1 1 )
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(44) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(45) = ( 0 0 1 )
( 0 -1 1 )
( -1 0 1 )
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(46) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(47) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(48) = ( -1 1 0 )
( 0 1 -1 )
( 0 1 0 )
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
This transformation sends q -> -q+G
isym = 49 identity
cryst. s(49) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(49) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 2044.2484 ( 6056 G-vectors) FFT grid: ( 64, 64, 64)
G cutoff = 1022.1242 ( 2148 G-vectors) smooth grid: ( 45, 45, 45)
number of k points= 32 gaussian broad. (Ry)= 0.0002 ngauss = 0
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296
k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0370370
k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0370370
k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0185185
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778
k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.1111111
k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.1111111
k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.1111111
k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556
k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0277778
k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.1111111
k( 12) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0555556
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0138889
k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.1111111
k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.1111111
k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0555556
k( 17) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296
k( 18) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0370370
k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0370370
k( 20) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0185185
k( 21) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778
k( 22) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.1111111
k( 23) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.1111111
k( 24) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.1111111
k( 25) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556
k( 26) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0277778
k( 27) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.1111111
k( 28) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0555556
k( 29) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0138889
k( 30) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.1111111
k( 31) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.1111111
k( 32) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0555556
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296
k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370
k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185
k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778
k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111
k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111
k( 8) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.1111111
k( 9) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0555556
k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778
k( 11) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111
k( 12) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889
k( 14) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111
k( 15) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.1111111
k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556
k( 17) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296
k( 18) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370
k( 19) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370
k( 20) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185
k( 21) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778
k( 22) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111
k( 23) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111
k( 24) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.1111111
k( 25) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0555556
k( 26) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778
k( 27) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111
k( 28) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556
k( 29) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889
k( 30) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111
k( 31) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.1111111
k( 32) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556
PseudoPot. # 1 for Mn read from file Mn.pbe-sp-van.UPF
Pseudo is Ultrasoft, Zval = 15.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 879 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 2 for Mn read from file Mn.pbe-sp-van.UPF
Pseudo is Ultrasoft, Zval = 15.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 879 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 3 for Ca read from file Ca.pbe-nsp-van.UPF
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 845 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200
1.200 1.200
PseudoPot. # 4 for O read from file O.pbe-rrkjus.UPF
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
Atomic displacements:
There are 11 irreducible representations
Representation 1 1 modes -A_1g G_1 G_1+ To be done
Phonon polarizations are as follows:
mode # 1
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.40825 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.40825 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.40825 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.40825 0.00000 )
( 0.00000 0.00000 )
( 0.40825 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.40825 0.00000 )
( 0.00000 0.00000 )
Representation 2 3 modes -T_1u G_15 G_4- To be done
Phonon polarizations are as follows:
mode # 2 mode # 3 mode # 4
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.12339 0.00000 ) ( -0.79445 0.00000 ) ( -0.59466 0.00000 )
( 0.72190 0.00000 ) ( -0.48303 0.00000 ) ( 0.49553 0.00000 )
( -0.68091 0.00000 ) ( -0.36814 0.00000 ) ( 0.63311 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
Representation 3 3 modes -T_2g G_25' G_5+ To be done
Phonon polarizations are as follows:
mode # 5 mode # 6 mode # 7
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.10285 0.00000 ) ( -0.37750 0.00000 ) ( -0.31131 0.00000 )
( -0.11910 0.00000 ) ( 0.32786 0.00000 ) ( -0.35822 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.10285 0.00000 ) ( 0.37750 0.00000 ) ( 0.31131 0.00000 )
( 0.11910 0.00000 ) ( -0.32786 0.00000 ) ( 0.35822 0.00000 )
( 0.11910 0.00000 ) ( -0.32786 0.00000 ) ( 0.35822 0.00000 )
( -0.47459 0.00000 ) ( -0.00047 0.00000 ) ( 0.15736 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.11910 0.00000 ) ( 0.32786 0.00000 ) ( -0.35822 0.00000 )
( 0.47459 0.00000 ) ( 0.00047 0.00000 ) ( -0.15736 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.10285 0.00000 ) ( 0.37750 0.00000 ) ( 0.31131 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.47459 0.00000 ) ( -0.00047 0.00000 ) ( 0.15736 0.00000 )
( -0.10285 0.00000 ) ( -0.37750 0.00000 ) ( -0.31131 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.47459 0.00000 ) ( 0.00047 0.00000 ) ( -0.15736 0.00000 )
Representation 4 3 modes -T_1u G_15 G_4- To be done
Phonon polarizations are as follows:
mode # 8 mode # 9 mode # 10
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.28849 0.00000 ) ( -0.32289 0.00000 ) ( -0.55903 0.00000 )
( 0.46808 0.00000 ) ( -0.52631 0.00000 ) ( 0.06244 0.00000 )
( 0.44460 0.00000 ) ( 0.34458 0.00000 ) ( -0.42847 0.00000 )
( -0.28849 0.00000 ) ( -0.32289 0.00000 ) ( -0.55903 0.00000 )
( 0.46808 0.00000 ) ( -0.52631 0.00000 ) ( 0.06244 0.00000 )
( 0.44460 0.00000 ) ( 0.34458 0.00000 ) ( -0.42847 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
Representation 5 2 modes -E_g G_12 G_3+ To be done
Phonon polarizations are as follows:
mode # 11 mode # 12
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.48555 0.00000 ) ( -0.31237 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.48555 0.00000 ) ( 0.31237 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.02774 0.00000 ) ( -0.57668 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.02774 0.00000 ) ( 0.57668 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.51329 0.00000 ) ( 0.26431 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.51329 0.00000 ) ( -0.26431 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
Representation 6 3 modes -T_1u G_15 G_4- To be done
Phonon polarizations are as follows:
mode # 13 mode # 14 mode # 15
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.49177 0.00000 ) ( -0.00740 0.00000 ) ( -0.03165 0.00000 )
( -0.02244 0.00000 ) ( -0.03251 0.00000 ) ( 0.35636 0.00000 )
( 0.00744 0.00000 ) ( -0.35702 0.00000 ) ( -0.03210 0.00000 )
( -0.49177 0.00000 ) ( -0.00740 0.00000 ) ( -0.03165 0.00000 )
( -0.02244 0.00000 ) ( -0.03251 0.00000 ) ( 0.35636 0.00000 )
( 0.00744 0.00000 ) ( -0.35702 0.00000 ) ( -0.03210 0.00000 )
( -0.35776 0.00000 ) ( -0.00539 0.00000 ) ( -0.02302 0.00000 )
( -0.02244 0.00000 ) ( -0.03251 0.00000 ) ( 0.35636 0.00000 )
( 0.01023 0.00000 ) ( -0.49076 0.00000 ) ( -0.04412 0.00000 )
( -0.35776 0.00000 ) ( -0.00539 0.00000 ) ( -0.02302 0.00000 )
( -0.02244 0.00000 ) ( -0.03251 0.00000 ) ( 0.35636 0.00000 )
( 0.01023 0.00000 ) ( -0.49076 0.00000 ) ( -0.04412 0.00000 )
( -0.35776 0.00000 ) ( -0.00539 0.00000 ) ( -0.02302 0.00000 )
( -0.03085 0.00000 ) ( -0.04468 0.00000 ) ( 0.48985 0.00000 )
( 0.00744 0.00000 ) ( -0.35702 0.00000 ) ( -0.03210 0.00000 )
( -0.35776 0.00000 ) ( -0.00539 0.00000 ) ( -0.02302 0.00000 )
( -0.03085 0.00000 ) ( -0.04468 0.00000 ) ( 0.48985 0.00000 )
( 0.00744 0.00000 ) ( -0.35702 0.00000 ) ( -0.03210 0.00000 )
Representation 7 3 modes -T_2g G_25' G_5+ To be done
Phonon polarizations are as follows:
mode # 16 mode # 17 mode # 18
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.10287 0.00000 ) ( -0.65732 0.00000 ) ( -0.23948 0.00000 )
( 0.47404 0.00000 ) ( -0.24351 0.00000 ) ( 0.46474 0.00000 )
( 0.51449 0.00000 ) ( 0.09294 0.00000 ) ( -0.47609 0.00000 )
( 0.10287 0.00000 ) ( 0.65732 0.00000 ) ( 0.23948 0.00000 )
( -0.47404 0.00000 ) ( 0.24351 0.00000 ) ( -0.46474 0.00000 )
( -0.51449 0.00000 ) ( -0.09294 0.00000 ) ( 0.47609 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
Representation 8 3 modes -T_2u G_25 G_5- To be done
Phonon polarizations are as follows:
mode # 19 mode # 20 mode # 21
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.02433 0.00000 ) ( -0.42147 0.00000 ) ( -0.26790 0.00000 )
( 0.49795 0.00000 ) ( -0.00001 0.00000 ) ( -0.04521 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.02433 0.00000 ) ( -0.42147 0.00000 ) ( -0.26790 0.00000 )
( 0.49795 0.00000 ) ( -0.00001 0.00000 ) ( -0.04521 0.00000 )
( 0.03811 0.00000 ) ( -0.26900 0.00000 ) ( 0.41975 0.00000 )
( 0.02433 0.00000 ) ( 0.42147 0.00000 ) ( 0.26790 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.03811 0.00000 ) ( -0.26900 0.00000 ) ( 0.41975 0.00000 )
( 0.02433 0.00000 ) ( 0.42147 0.00000 ) ( 0.26790 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.03811 0.00000 ) ( 0.26900 0.00000 ) ( -0.41975 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.49795 0.00000 ) ( 0.00001 0.00000 ) ( 0.04521 0.00000 )
( -0.03811 0.00000 ) ( 0.26900 0.00000 ) ( -0.41975 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.49795 0.00000 ) ( 0.00001 0.00000 ) ( 0.04521 0.00000 )
Representation 9 3 modes -T_1u G_15 G_4- To be done
Phonon polarizations are as follows:
mode # 22 mode # 23 mode # 24
( -0.73595 0.00000 ) ( -0.53897 0.00000 ) ( -0.40974 0.00000 )
( 0.55224 0.00000 ) ( -0.12777 0.00000 ) ( -0.82384 0.00000 )
( 0.39167 0.00000 ) ( -0.83258 0.00000 ) ( 0.39167 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
Representation 10 3 modes -T_1g G_15' G_4+ To be done
Phonon polarizations are as follows:
mode # 25 mode # 26 mode # 27
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.00396 0.00000 ) ( -0.49369 0.00000 ) ( -0.07910 0.00000 )
( 0.02993 0.00000 ) ( -0.07920 0.00000 ) ( 0.49278 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00396 0.00000 ) ( 0.49369 0.00000 ) ( 0.07910 0.00000 )
( -0.02993 0.00000 ) ( 0.07920 0.00000 ) ( -0.49278 0.00000 )
( 0.02993 0.00000 ) ( -0.07920 0.00000 ) ( 0.49278 0.00000 )
( 0.49909 0.00000 ) ( 0.00083 0.00000 ) ( -0.03018 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.02993 0.00000 ) ( 0.07920 0.00000 ) ( -0.49278 0.00000 )
( -0.49909 0.00000 ) ( -0.00083 0.00000 ) ( 0.03018 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.00396 0.00000 ) ( -0.49369 0.00000 ) ( -0.07910 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.49909 0.00000 ) ( -0.00083 0.00000 ) ( 0.03018 0.00000 )
( 0.00396 0.00000 ) ( 0.49369 0.00000 ) ( 0.07910 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.49909 0.00000 ) ( 0.00083 0.00000 ) ( -0.03018 0.00000 )
Representation 11 3 modes -T_1u G_15 G_4- To be done
Phonon polarizations are as follows:
mode # 28 mode # 29 mode # 30
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.21275 0.00000 ) ( -0.14893 0.00000 ) ( -0.43550 0.00000 )
( 0.24521 0.00000 ) ( 0.17165 0.00000 ) ( -0.17849 0.00000 )
( 0.19986 0.00000 ) ( -0.28549 0.00000 ) ( 0.00000 0.00000 )
( -0.21275 0.00000 ) ( -0.14893 0.00000 ) ( -0.43550 0.00000 )
( 0.24521 0.00000 ) ( 0.17165 0.00000 ) ( -0.17849 0.00000 )
( 0.19986 0.00000 ) ( -0.28549 0.00000 ) ( 0.00000 0.00000 )
( 0.14622 0.00000 ) ( 0.10236 0.00000 ) ( 0.29932 0.00000 )
( 0.24521 0.00000 ) ( 0.17165 0.00000 ) ( -0.17849 0.00000 )
( -0.29079 0.00000 ) ( 0.41539 0.00000 ) ( 0.00000 0.00000 )
( 0.14622 0.00000 ) ( 0.10236 0.00000 ) ( 0.29932 0.00000 )
( 0.24521 0.00000 ) ( 0.17165 0.00000 ) ( -0.17849 0.00000 )
( -0.29079 0.00000 ) ( 0.41539 0.00000 ) ( 0.00000 0.00000 )
( 0.14622 0.00000 ) ( 0.10236 0.00000 ) ( 0.29932 0.00000 )
( -0.35677 0.00000 ) ( -0.24975 0.00000 ) ( 0.25970 0.00000 )
( 0.19986 0.00000 ) ( -0.28549 0.00000 ) ( 0.00000 0.00000 )
( 0.14622 0.00000 ) ( 0.10236 0.00000 ) ( 0.29932 0.00000 )
( -0.35677 0.00000 ) ( -0.24975 0.00000 ) ( 0.25970 0.00000 )
( 0.19986 0.00000 ) ( -0.28549 0.00000 ) ( 0.00000 0.00000 )
Alpha used in Ewald sum = 2.8000
negative rho (up, down): 0.139E-03 0.139E-03
PHONON : 2m 7.49s CPU time, 2m 8.94s WALL time
Representation # 1 mode # 1
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.1963E+77 0.3065E+56
iter # 1 total cpu time : 185.2 secs av.it.: 9.6
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.127E-04
Pert. # 1: Fermi energy shift (Ry) = 0.9868E+77 -0.1507E+60
iter # 2 total cpu time : 274.7 secs av.it.: 18.5
thresh= 0.356E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.294E-03
Pert. # 1: Fermi energy shift (Ry) = 0.2810E+77 -0.2354E+58
iter # 3 total cpu time : 353.2 secs av.it.: 16.1
thresh= 0.171E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.388E-05
Pert. # 1: Fermi energy shift (Ry) = -0.4435E+75 -0.1507E+60
iter # 4 total cpu time : 433.4 secs av.it.: 16.4
thresh= 0.197E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.400E-07
Pert. # 1: Fermi energy shift (Ry) = -0.2211E+76 -0.7846E+58
iter # 5 total cpu time : 514.4 secs av.it.: 16.8
thresh= 0.200E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.824E-11
Pert. # 1: Fermi energy shift (Ry) = -0.1424E+76 0.4904E+57
iter # 6 total cpu time : 603.8 secs av.it.: 18.7
thresh= 0.287E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-12
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3 4
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.2615E+57 -0.5233E+46
Pert. # 2: Fermi energy shift (Ry) = 0.2746E+58 -0.1427E+46
Pert. # 3: Fermi energy shift (Ry) = 0.2289E+58 0.3806E+46
iter # 1 total cpu time : 1408.1 secs av.it.: 11.9
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.638E-06
Pert. # 1: Fermi energy shift (Ry) = 0.2092E+58 0.1487E+44
Pert. # 2: Fermi energy shift (Ry) = 0.2615E+58 -0.7434E+43
Pert. # 3: Fermi energy shift (Ry) = 0.5754E+58 0.1487E+44
iter # 2 total cpu time : 1768.5 secs av.it.: 26.0
thresh= 0.799E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-05
Pert. # 1: Fermi energy shift (Ry) = 0.1046E+58 0.0000E+00
Pert. # 2: Fermi energy shift (Ry) = 0.2615E+58 -0.9292E+42
Pert. # 3: Fermi energy shift (Ry) = 0.2877E+58 -0.1858E+43
iter # 3 total cpu time : 2108.6 secs av.it.: 24.3
thresh= 0.118E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-06
Pert. # 1: Fermi energy shift (Ry) = -0.5231E+58 -0.3717E+43
Pert. # 2: Fermi energy shift (Ry) = -0.7846E+57 -0.4646E+43
Pert. # 3: Fermi energy shift (Ry) = 0.1308E+58 0.0000E+00
iter # 4 total cpu time : 2448.7 secs av.it.: 24.2
thresh= 0.384E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.406E-09
Pert. # 1: Fermi energy shift (Ry) = -0.3269E+56 0.9292E+42
Pert. # 2: Fermi energy shift (Ry) = -0.8173E+56 -0.2323E+43
Pert. # 3: Fermi energy shift (Ry) = -0.3678E+56 0.1858E+43
iter # 5 total cpu time : 2787.6 secs av.it.: 24.3
thresh= 0.201E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-09
Pert. # 1: Fermi energy shift (Ry) = 0.3474E+56 0.9292E+42
Pert. # 2: Fermi energy shift (Ry) = 0.7382E+56 -0.2323E+43
Pert. # 3: Fermi energy shift (Ry) = -0.2414E+56 0.1858E+43
iter # 6 total cpu time : 3135.0 secs av.it.: 25.0
thresh= 0.103E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-11
Pert. # 1: Fermi energy shift (Ry) = 0.1430E+56 0.9292E+42
Pert. # 2: Fermi energy shift (Ry) = -0.2554E+55 -0.2323E+43
Pert. # 3: Fermi energy shift (Ry) = 0.6896E+55 0.1858E+43
iter # 7 total cpu time : 3472.1 secs av.it.: 24.2
thresh= 0.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-12
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 5 6 7
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.5658E+61 -0.7434E+43
Pert. # 2: Fermi energy shift (Ry) = 0.3691E+61 -0.1338E+45
Pert. # 3: Fermi energy shift (Ry) = -0.3180E+60 0.0000E+00
iter # 1 total cpu time : 3681.4 secs av.it.: 10.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-06
Pert. # 1: Fermi energy shift (Ry) = 0.1883E+59 0.2323E+43
Pert. # 2: Fermi energy shift (Ry) = -0.1360E+59 0.8130E+42
Pert. # 3: Fermi energy shift (Ry) = 0.2459E+59 0.1394E+43
iter # 2 total cpu time : 4019.2 secs av.it.: 23.9
thresh= 0.365E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.287E-07
Pert. # 1: Fermi energy shift (Ry) = -0.1569E+59 0.9292E+42
Pert. # 2: Fermi energy shift (Ry) = 0.8893E+58 -0.9292E+42
Pert. # 3: Fermi energy shift (Ry) = -0.8369E+58 0.1394E+43
iter # 3 total cpu time : 4347.2 secs av.it.: 23.2
thresh= 0.170E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.762E-10
Pert. # 1: Fermi energy shift (Ry) = 0.6539E+57 0.5807E+41
Pert. # 2: Fermi energy shift (Ry) = -0.4260E+57 -0.9437E+41
Pert. # 3: Fermi energy shift (Ry) = 0.5313E+56 0.9074E+41
iter # 4 total cpu time : 4665.8 secs av.it.: 22.4
thresh= 0.873E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.301E-11
Pert. # 1: Fermi energy shift (Ry) = 0.7519E+57 -0.3630E+41
Pert. # 2: Fermi energy shift (Ry) = -0.7928E+57 0.1679E+41
Pert. # 3: Fermi energy shift (Ry) = -0.5885E+57 -0.3811E+41
iter # 5 total cpu time : 5003.3 secs av.it.: 23.9
thresh= 0.174E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.845E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 8 9 10
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.7356E+56 -0.1332E+47
Pert. # 2: Fermi energy shift (Ry) = -0.1379E+56 0.1665E+47
Pert. # 3: Fermi energy shift (Ry) = 0.4087E+55 0.3806E+46
iter # 1 total cpu time : 5192.6 secs av.it.: 8.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.735E-07
Pert. # 1: Fermi energy shift (Ry) = -0.1471E+57 -0.1858E+44
Pert. # 2: Fermi energy shift (Ry) = 0.2861E+56 0.6504E+43
Pert. # 3: Fermi energy shift (Ry) = 0.3269E+56 0.3717E+44
iter # 2 total cpu time : 5518.5 secs av.it.: 23.3
thresh= 0.271E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-07
Pert. # 1: Fermi energy shift (Ry) = -0.1471E+58 0.2230E+44
Pert. # 2: Fermi energy shift (Ry) = -0.5517E+57 -0.2137E+44
Pert. # 3: Fermi energy shift (Ry) = -0.7683E+57 -0.2973E+44
iter # 3 total cpu time : 5847.0 secs av.it.: 23.6
thresh= 0.113E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.438E-10
Pert. # 1: Fermi energy shift (Ry) = 0.4700E+56 0.9292E+42
Pert. # 2: Fermi energy shift (Ry) = -0.3601E+56 -0.1161E+43
Pert. # 3: Fermi energy shift (Ry) = 0.2043E+55 0.1858E+43
iter # 4 total cpu time : 6188.1 secs av.it.: 24.4
thresh= 0.662E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E-11
Pert. # 1: Fermi energy shift (Ry) = 0.9195E+55 -0.1858E+43
Pert. # 2: Fermi energy shift (Ry) = -0.5491E+55 0.1394E+43
Pert. # 3: Fermi energy shift (Ry) = 0.1226E+56 0.3717E+43
iter # 5 total cpu time : 6511.1 secs av.it.: 23.0
thresh= 0.184E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.461E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 5 modes # 11 12
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.1607E+61 0.7259E+40
Pert. # 2: Fermi energy shift (Ry) = 0.1312E+62 -0.7622E+41
iter # 1 total cpu time : 6656.2 secs av.it.: 8.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.360E-07
Pert. # 1: Fermi energy shift (Ry) = 0.1883E+59 -0.1394E+43
Pert. # 2: Fermi energy shift (Ry) = 0.1497E+59 -0.3659E+43
iter # 2 total cpu time : 6859.1 secs av.it.: 21.5
thresh= 0.190E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.159E-09
Pert. # 1: Fermi energy shift (Ry) = 0.1308E+57 0.7622E+41
Pert. # 2: Fermi energy shift (Ry) = -0.6539E+58 0.2722E+41
iter # 3 total cpu time : 7066.9 secs av.it.: 22.2
thresh= 0.126E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.562E-11
Pert. # 1: Fermi energy shift (Ry) = 0.1700E+58 0.2904E+41
Pert. # 2: Fermi energy shift (Ry) = 0.1242E+58 -0.7259E+40
iter # 4 total cpu time : 7267.6 secs av.it.: 21.4
thresh= 0.237E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.494E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 6 modes # 13 14 15
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.9515E+45
Pert. # 2: Fermi energy shift (Ry) = 0.6947E+56 0.6958E+46
Pert. # 3: Fermi energy shift (Ry) = 0.2636E+57 -0.1799E+46
iter # 1 total cpu time : 7457.9 secs av.it.: 9.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.171E-07
Pert. # 1: Fermi energy shift (Ry) = 0.5721E+56 0.8177E+44
Pert. # 2: Fermi energy shift (Ry) = -0.6334E+56 0.3531E+44
Pert. # 3: Fermi energy shift (Ry) = 0.5006E+56 0.4170E+44
iter # 2 total cpu time : 7806.5 secs av.it.: 25.0
thresh= 0.131E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.217E-09
Pert. # 1: Fermi energy shift (Ry) = 0.7356E+56 -0.1487E+44
Pert. # 2: Fermi energy shift (Ry) = -0.1558E+57 -0.1654E+45
Pert. # 3: Fermi energy shift (Ry) = 0.5255E+56 -0.1777E+44
iter # 3 total cpu time : 8155.7 secs av.it.: 24.9
thresh= 0.147E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-10
Pert. # 1: Fermi energy shift (Ry) = 0.1635E+56 0.4832E+44
Pert. # 2: Fermi energy shift (Ry) = 0.2324E+56 -0.2091E+44
Pert. # 3: Fermi energy shift (Ry) = -0.1411E+56 -0.8560E+44
iter # 4 total cpu time : 8471.5 secs av.it.: 22.5
thresh= 0.327E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.729E-12
End of self-consistent calculation
Convergence has been achieved
Representation # 7 modes # 16 17 18
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.3080E+61 0.2602E+44
Pert. # 2: Fermi energy shift (Ry) = -0.1607E+61 0.1115E+44
Pert. # 3: Fermi energy shift (Ry) = 0.2800E+61 0.1905E+44
iter # 1 total cpu time : 8675.3 secs av.it.: 8.9
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-06
Pert. # 1: Fermi energy shift (Ry) = -0.4185E+59 -0.6504E+43
Pert. # 2: Fermi energy shift (Ry) = 0.8369E+58 -0.3717E+43
Pert. # 3: Fermi energy shift (Ry) = 0.2759E+59 -0.3252E+43
iter # 2 total cpu time : 9006.1 secs av.it.: 23.2
thresh= 0.382E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.450E-07
Pert. # 1: Fermi energy shift (Ry) = -0.1203E+59 -0.9292E+42
Pert. # 2: Fermi energy shift (Ry) = -0.1569E+58 0.2323E+42
Pert. # 3: Fermi energy shift (Ry) = -0.6367E+58 -0.8421E+42
iter # 3 total cpu time : 9328.9 secs av.it.: 22.8
thresh= 0.212E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.217E-10
Pert. # 1: Fermi energy shift (Ry) = -0.1962E+57 0.4719E+41
Pert. # 2: Fermi energy shift (Ry) = -0.1308E+57 -0.1089E+41
Pert. # 3: Fermi energy shift (Ry) = -0.1967E+56 0.2178E+41
iter # 4 total cpu time : 9668.8 secs av.it.: 24.1
thresh= 0.466E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.321E-11
Pert. # 1: Fermi energy shift (Ry) = -0.1308E+57 -0.1815E+40
Pert. # 2: Fermi energy shift (Ry) = 0.6539E+56 -0.1815E+40
Pert. # 3: Fermi energy shift (Ry) = -0.5977E+56 -0.4537E+39
iter # 5 total cpu time : 9983.0 secs av.it.: 22.1
thresh= 0.179E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.491E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 8 modes # 19 20 21
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.5859E+59 0.1142E+47
Pert. # 2: Fermi energy shift (Ry) = 0.1046E+60 -0.7612E+46
Pert. # 3: Fermi energy shift (Ry) = -0.8369E+59 0.0000E+00
iter # 1 total cpu time : 10182.6 secs av.it.: 8.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.209E-07
Pert. # 1: Fermi energy shift (Ry) = 0.1308E+57 0.5947E+44
Pert. # 2: Fermi energy shift (Ry) = -0.8500E+57 0.5204E+44
Pert. # 3: Fermi energy shift (Ry) = 0.1308E+57 0.1487E+44
iter # 2 total cpu time : 10517.2 secs av.it.: 23.8
thresh= 0.145E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.943E-10
Pert. # 1: Fermi energy shift (Ry) = 0.3269E+56 0.7434E+43
Pert. # 2: Fermi energy shift (Ry) = 0.8173E+56 0.5947E+44
Pert. # 3: Fermi energy shift (Ry) = -0.2861E+56 -0.2230E+44
iter # 3 total cpu time : 10859.6 secs av.it.: 24.4
thresh= 0.971E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.243E-11
Pert. # 1: Fermi energy shift (Ry) = -0.6539E+56 0.7434E+43
Pert. # 2: Fermi energy shift (Ry) = 0.2043E+56 0.7434E+43
Pert. # 3: Fermi energy shift (Ry) = 0.4087E+55 -0.2973E+44
iter # 4 total cpu time : 11175.7 secs av.it.: 22.3
thresh= 0.156E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.856E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 9 modes # 22 23 24
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.2370E+57 0.9515E+45
Pert. # 2: Fermi energy shift (Ry) = -0.2861E+56 0.7136E+45
Pert. # 3: Fermi energy shift (Ry) = 0.1144E+57 -0.1903E+46
iter # 1 total cpu time : 11408.7 secs av.it.: 11.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.638E-06
Pert. # 1: Fermi energy shift (Ry) = -0.3139E+58 -0.3717E+43
Pert. # 2: Fermi energy shift (Ry) = 0.5231E+57 0.5575E+43
Pert. # 3: Fermi energy shift (Ry) = -0.2092E+58 0.0000E+00
iter # 2 total cpu time : 11768.7 secs av.it.: 26.0
thresh= 0.799E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-05
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.3717E+43
Pert. # 2: Fermi energy shift (Ry) = 0.1569E+58 -0.2788E+43
Pert. # 3: Fermi energy shift (Ry) = 0.2092E+58 -0.7434E+43
iter # 3 total cpu time : 12110.3 secs av.it.: 24.2
thresh= 0.118E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-06
Pert. # 1: Fermi energy shift (Ry) = -0.1046E+58 -0.4646E+42
Pert. # 2: Fermi energy shift (Ry) = -0.1308E+57 0.3368E+43
Pert. # 3: Fermi energy shift (Ry) = 0.1046E+58 0.9292E+42
iter # 4 total cpu time : 12450.6 secs av.it.: 24.2
thresh= 0.384E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.406E-09
Pert. # 1: Fermi energy shift (Ry) = 0.3269E+56 -0.9292E+42
Pert. # 2: Fermi energy shift (Ry) = 0.1798E+57 -0.1161E+43
Pert. # 3: Fermi energy shift (Ry) = -0.1308E+57 0.2788E+43
iter # 5 total cpu time : 12789.6 secs av.it.: 24.2
thresh= 0.201E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-09
Pert. # 1: Fermi energy shift (Ry) = 0.7356E+56 -0.9292E+42
Pert. # 2: Fermi energy shift (Ry) = 0.5517E+56 -0.1161E+43
Pert. # 3: Fermi energy shift (Ry) = -0.4904E+56 0.2788E+43
iter # 6 total cpu time : 13137.7 secs av.it.: 25.0
thresh= 0.103E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-11
Pert. # 1: Fermi energy shift (Ry) = -0.2043E+55 -0.9292E+42
Pert. # 2: Fermi energy shift (Ry) = -0.5108E+54 -0.1161E+43
Pert. # 3: Fermi energy shift (Ry) = 0.8173E+55 0.2788E+43
iter # 7 total cpu time : 13476.5 secs av.it.: 24.2
thresh= 0.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-12
End of self-consistent calculation
Convergence has been achieved
Representation # 10 modes # 25 26 27
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -0.2973E+44
Pert. # 2: Fermi energy shift (Ry) = -0.6696E+60 -0.1919E+45
Pert. # 3: Fermi energy shift (Ry) = 0.7365E+60 -0.3717E+43
iter # 1 total cpu time : 13667.1 secs av.it.: 8.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-07
Pert. # 1: Fermi energy shift (Ry) = 0.2092E+58 -0.1016E+43
Pert. # 2: Fermi energy shift (Ry) = 0.1962E+57 0.2333E+43
Pert. # 3: Fermi energy shift (Ry) = -0.8500E+57 0.1078E+43
iter # 2 total cpu time : 14000.8 secs av.it.: 23.6
thresh= 0.119E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.885E-10
Pert. # 1: Fermi energy shift (Ry) = -0.1234E+58 -0.6533E+41
Pert. # 2: Fermi energy shift (Ry) = -0.6528E+57 -0.2495E+40
Pert. # 3: Fermi energy shift (Ry) = -0.7427E+57 0.5354E+41
iter # 3 total cpu time : 14327.0 secs av.it.: 22.9
thresh= 0.941E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.968E-11
Pert. # 1: Fermi energy shift (Ry) = -0.4291E+56 0.2178E+41
Pert. # 2: Fermi energy shift (Ry) = 0.1419E+57 0.5671E+39
Pert. # 3: Fermi energy shift (Ry) = -0.1359E+57 0.1180E+41
iter # 4 total cpu time : 14645.1 secs av.it.: 22.3
thresh= 0.311E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.238E-12
End of self-consistent calculation
Convergence has been achieved
Representation # 11 modes # 28 29 30
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.4087E+56 -0.6185E+46
Pert. # 2: Fermi energy shift (Ry) = 0.6539E+56 0.2854E+46
Pert. # 3: Fermi energy shift (Ry) = 0.8991E+56 -0.7850E+46
iter # 1 total cpu time : 14858.9 secs av.it.: 10.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.894E-07
Pert. # 1: Fermi energy shift (Ry) = -0.3817E+58 -0.3717E+43
Pert. # 2: Fermi energy shift (Ry) = 0.2983E+58 -0.1858E+44
Pert. # 3: Fermi energy shift (Ry) = -0.1300E+58 -0.7434E+43
iter # 2 total cpu time : 15205.0 secs av.it.: 24.7
thresh= 0.299E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-07
Pert. # 1: Fermi energy shift (Ry) = -0.2092E+58 -0.2973E+44
Pert. # 2: Fermi energy shift (Ry) = 0.1275E+58 0.1487E+44
Pert. # 3: Fermi energy shift (Ry) = 0.3139E+58 -0.4460E+44
iter # 3 total cpu time : 15546.7 secs av.it.: 24.5
thresh= 0.112E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.278E-10
Pert. # 1: Fermi energy shift (Ry) = -0.1839E+56 -0.1487E+44
Pert. # 2: Fermi energy shift (Ry) = -0.1083E+57 0.0000E+00
Pert. # 3: Fermi energy shift (Ry) = -0.1063E+57 -0.2973E+44
iter # 4 total cpu time : 15882.1 secs av.it.: 23.8
thresh= 0.528E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-11
Pert. # 1: Fermi energy shift (Ry) = -0.1839E+56 -0.1487E+44
Pert. # 2: Fermi energy shift (Ry) = -0.1584E+56 0.0000E+00
Pert. # 3: Fermi energy shift (Ry) = 0.5262E+56 -0.2973E+44
iter # 5 total cpu time : 16231.5 secs av.it.: 25.2
thresh= 0.118E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.546E-13
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Effective charges (d P / du) in cartesian axis
atom 1 Mn1
Px ( 14.12223 0.00000 0.00000 )
Py ( 0.00000 14.12223 0.00000 )
Pz ( 0.00000 0.00000 14.12223 )
atom 2 Mn2
Px ( 2.11544 0.00000 0.00000 )
Py ( 0.00000 2.11544 0.00000 )
Pz ( 0.00000 0.00000 2.11544 )
atom 3 Ca
Px ( 2.34545 0.00000 0.00000 )
Py ( 0.00000 2.34545 0.00000 )
Pz ( 0.00000 0.00000 2.34545 )
atom 4 Ca
Px ( 2.34545 0.00000 0.00000 )
Py ( 0.00000 2.34545 0.00000 )
Pz ( 0.00000 0.00000 2.34545 )
atom 5 O
Px ( -6.52463 0.00000 0.00000 )
Py ( 0.00000 -1.87325 0.00000 )
Pz ( 0.00000 0.00000 -1.87325 )
atom 6 O
Px ( -6.52463 0.00000 0.00000 )
Py ( 0.00000 -1.87325 0.00000 )
Pz ( 0.00000 0.00000 -1.87325 )
atom 7 O
Px ( -1.87325 0.00000 0.00000 )
Py ( 0.00000 -1.87325 0.00000 )
Pz ( 0.00000 0.00000 -6.52463 )
atom 8 O
Px ( -1.87325 0.00000 0.00000 )
Py ( 0.00000 -1.87325 0.00000 )
Pz ( 0.00000 0.00000 -6.52463 )
atom 9 O
Px ( -1.87325 0.00000 0.00000 )
Py ( 0.00000 -6.52463 0.00000 )
Pz ( 0.00000 0.00000 -1.87325 )
atom 10 O
Px ( -1.87325 0.00000 0.00000 )
Py ( 0.00000 -6.52463 0.00000 )
Pz ( 0.00000 0.00000 -1.87325 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = -4.846267 [THz] = -161.655151 [cm-1]
omega( 2) = -4.846267 [THz] = -161.655151 [cm-1]
omega( 3) = -4.846267 [THz] = -161.655151 [cm-1]
omega( 4) = 1.754758 [THz] = 58.532799 [cm-1]
omega( 5) = 1.754758 [THz] = 58.532799 [cm-1]
omega( 6) = 1.754758 [THz] = 58.532799 [cm-1]
omega( 7) = 4.782660 [THz] = 159.533438 [cm-1]
omega( 8) = 4.782660 [THz] = 159.533438 [cm-1]
omega( 9) = 4.782660 [THz] = 159.533438 [cm-1]
omega(10) = 5.963044 [THz] = 198.907058 [cm-1]
omega(11) = 5.963044 [THz] = 198.907058 [cm-1]
omega(12) = 5.963044 [THz] = 198.907058 [cm-1]
omega(13) = 7.122086 [THz] = 237.568813 [cm-1]
omega(14) = 7.122086 [THz] = 237.568813 [cm-1]
omega(15) = 7.122086 [THz] = 237.568813 [cm-1]
omega(16) = 7.341167 [THz] = 244.876610 [cm-1]
omega(17) = 7.341167 [THz] = 244.876610 [cm-1]
omega(18) = 7.341167 [THz] = 244.876610 [cm-1]
omega(19) = 11.651016 [THz] = 388.638650 [cm-1]
omega(20) = 11.651016 [THz] = 388.638650 [cm-1]
omega(21) = 11.651016 [THz] = 388.638650 [cm-1]
omega(22) = 12.444952 [THz] = 415.121690 [cm-1]
omega(23) = 12.444952 [THz] = 415.121690 [cm-1]
omega(24) = 12.444952 [THz] = 415.121690 [cm-1]
omega(25) = 16.660833 [THz] = 555.749257 [cm-1]
omega(26) = 16.660833 [THz] = 555.749257 [cm-1]
omega(27) = 16.660833 [THz] = 555.749257 [cm-1]
omega(28) = 18.685586 [THz] = 623.288208 [cm-1]
omega(29) = 18.685586 [THz] = 623.288208 [cm-1]
omega(30) = 24.646852 [THz] = 822.135953 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
omega( 1 - 3) = -161.7 [cm-1] --> T_1g G_15' G_4+
omega( 4 - 6) = 58.5 [cm-1] --> T_1u G_15 G_4- I
omega( 7 - 9) = 159.5 [cm-1] --> T_2g G_25' G_5+ R
omega( 10 - 12) = 198.9 [cm-1] --> T_1u G_15 G_4- I
omega( 13 - 15) = 237.6 [cm-1] --> T_1u G_15 G_4- I
omega( 16 - 18) = 244.9 [cm-1] --> T_2u G_25 G_5-
omega( 19 - 21) = 388.6 [cm-1] --> T_1u G_15 G_4- I
omega( 22 - 24) = 415.1 [cm-1] --> T_2g G_25' G_5+ R
omega( 25 - 27) = 555.7 [cm-1] --> T_1u G_15 G_4- I
omega( 28 - 29) = 623.3 [cm-1] --> E_g G_12 G_3+ R
omega( 30 - 30) = 822.1 [cm-1] --> A_1g G_1 G_1+ R
**************************************************************************
PHONON : 4h26m CPU time, 4h31m WALL time
INITIALIZATION:
phq_setup : 0.41s CPU 0.42s WALL ( 1 calls)
phq_init : 88.04s CPU 89.08s WALL ( 1 calls)
phq_init : 88.04s CPU 89.08s WALL ( 1 calls)
set_drhoc : 0.68s CPU 0.68s WALL ( 3 calls)
init_vloc : 0.07s CPU 0.07s WALL ( 1 calls)
init_us_1 : 1.11s CPU 1.15s WALL ( 1 calls)
newd : 0.19s CPU 0.19s WALL ( 1 calls)
dvanqq : 5.38s CPU 5.42s WALL ( 1 calls)
drho : 77.62s CPU 78.53s WALL ( 1 calls)
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 3.02s CPU 3.05s WALL ( 1 calls)
phqscf : 15879.19s CPU 16142.76s WALL ( 1 calls)
dynmatrix : 0.60s CPU 0.62s WALL ( 1 calls)
phqscf : 15879.19s CPU 16142.76s WALL ( 1 calls)
solve_linter : 14922.33s CPU 15168.37s WALL ( 11 calls)
drhodv : 36.38s CPU 37.10s WALL ( 11 calls)
add_zstar_ue : 589.58s CPU 598.04s WALL ( 11 calls)
add_zstar_us : 330.67s CPU 338.33s WALL ( 11 calls)
dynmat0 : 3.02s CPU 3.05s WALL ( 1 calls)
dynmat_us : 2.36s CPU 2.39s WALL ( 1 calls)
d2ionq : 0.10s CPU 0.10s WALL ( 1 calls)
dynmatcc : 0.56s CPU 0.56s WALL ( 1 calls)
dynmat_us : 2.36s CPU 2.39s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 15879.19s CPU 16142.76s WALL ( 1 calls)
solve_linter : 14922.33s CPU 15168.37s WALL ( 11 calls)
solve_linter : 14922.33s CPU 15168.37s WALL ( 11 calls)
dvqpsi_us : 164.03s CPU 166.87s WALL ( 960 calls)
ortho : 97.38s CPU 98.55s WALL ( 4960 calls)
cgsolve : 13911.61s CPU 14128.10s WALL ( 4960 calls)
incdrhoscf : 469.31s CPU 476.41s WALL ( 4864 calls)
addusddens : 22.90s CPU 23.06s WALL ( 67 calls)
vpsifft : 330.73s CPU 335.57s WALL ( 3904 calls)
dv_of_drho : 37.72s CPU 37.93s WALL ( 152 calls)
mix_pot : 1.22s CPU 2.43s WALL ( 56 calls)
ef_shift : 1.73s CPU 2.13s WALL ( 67 calls)
localdos : 31.13s CPU 32.39s WALL ( 11 calls)
psymdvscf : 318.79s CPU 321.98s WALL ( 56 calls)
newdq : 29.40s CPU 29.57s WALL ( 56 calls)
adddvscf : 21.91s CPU 22.03s WALL ( 3904 calls)
drhodvus : 0.36s CPU 0.49s WALL ( 11 calls)
dvqpsi_us : 164.03s CPU 166.87s WALL ( 960 calls)
dvqpsi_us_on : 68.85s CPU 69.74s WALL ( 960 calls)
cgsolve : 13911.61s CPU 14128.10s WALL ( 4960 calls)
ch_psi : 13452.58s CPU 13664.31s WALL ( 214466 calls)
ch_psi : 13452.58s CPU 13664.31s WALL ( 214466 calls)
h_psiq : 11319.70s CPU 11509.70s WALL ( 214466 calls)
last : 2110.64s CPU 2131.12s WALL ( 214466 calls)
h_psiq : 11319.70s CPU 11509.70s WALL ( 214466 calls)
firstfft : 5042.67s CPU 5123.64s WALL ( 4656901 calls)
secondfft : 4408.95s CPU 4483.28s WALL ( 4656901 calls)
add_vuspsi : 434.04s CPU 437.87s WALL ( 214466 calls)
incdrhoscf : 469.31s CPU 476.41s WALL ( 4864 calls)
addusdbec : 48.59s CPU 49.08s WALL ( 5824 calls)
drhodvus : 0.36s CPU 0.49s WALL ( 11 calls)
General routines
calbec : 2134.07s CPU 2156.14s WALL ( 467460 calls)
cft3s : 9973.28s CPU 10110.08s WALL (10230667 calls)
cinterpolate : 33.82s CPU 37.65s WALL ( 690 calls)
davcio : 0.56s CPU 9.51s WALL ( 30770 calls)
write_rec : 1.11s CPU 4.89s WALL ( 67 calls)