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)