TACC: Starting up job 1838693 TACC: Setting up parallel environment for MVAPICH ssh-based mpirun. TACC: Setup complete. Running job script. TACC: starting parallel tasks... Program PHONON v.5.0.2 (svn rev. 9656) starts on 23Mar2014 at 0:49:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 12 processors R & G space division: proc/nbgrp/npool/nimage = 12 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file He.pbe-mt_fhi.UPF: wavefunction(s) 2p 4f renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1266 421 114 117361 22583 3208 Max 1268 422 115 117367 22604 3209 Sum 15201 5057 1369 1408347 271097 38497 Check: negative/imaginary core charge= -0.000002 0.000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 0 lattice parameter (alat) = 14.1000 a.u. unit-cell volume = 2803.2210 (a.u.)^3 number of atoms/cell = 25 number of atomic types = 3 kinetic-energy cut-off = 80.0000 Ry charge density cut-off = 960.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 14.10000 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 alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0860 tau( 1) = ( 0.12495 0.12495 0.12495 ) 2 Si 28.0860 tau( 2) = ( 0.12483 0.62514 0.62514 ) 3 Si 28.0860 tau( 3) = ( 0.37486 0.37486 0.87517 ) 4 Si 28.0860 tau( 4) = ( 0.37486 0.87517 0.37486 ) 5 Si 28.0860 tau( 5) = ( 0.62514 0.12483 0.62514 ) 6 Si 28.0860 tau( 6) = ( 0.62514 0.62514 0.12483 ) 7 Si 28.0860 tau( 7) = ( 0.87517 0.37486 0.37486 ) 8 Si 28.0860 tau( 8) = ( 0.87505 0.87505 0.87505 ) 9 O 15.9994 tau( 9) = ( 0.00000 0.00000 0.00000 ) 10 O 15.9994 tau(10) = ( 0.24995 0.24995 0.00010 ) 11 O 15.9994 tau(11) = ( 0.50000 0.50000 0.00000 ) 12 O 15.9994 tau(12) = ( 0.75005 0.75005 -0.00010 ) 13 O 15.9994 tau(13) = ( 0.00010 0.24995 0.24995 ) 14 O 15.9994 tau(14) = ( 0.24995 0.00010 0.24995 ) 15 O 15.9994 tau(15) = ( 0.50000 0.75063 0.24937 ) 16 O 15.9994 tau(16) = ( 0.75063 0.50000 0.24937 ) 17 O 15.9994 tau(17) = ( 0.00000 0.50000 0.50000 ) 18 O 15.9994 tau(18) = ( 0.24937 0.75063 0.50000 ) 19 O 15.9994 tau(19) = ( 0.50000 0.00000 0.50000 ) 20 O 15.9994 tau(20) = ( 0.75063 0.24937 0.50000 ) 21 O 15.9994 tau(21) = ( -0.00010 0.75005 0.75005 ) 22 O 15.9994 tau(22) = ( 0.24937 0.50000 0.75063 ) 23 O 15.9994 tau(23) = ( 0.50000 0.24937 0.75063 ) 24 O 15.9994 tau(24) = ( 0.75005 -0.00010 0.75005 ) 25 He 4.0026 tau(25) = ( 0.50000 0.50000 0.50000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 4834.4795 ( 117362 G-vectors) FFT grid: (144,144,144) G cutoff = 1611.4932 ( 22599 G-vectors) smooth grid: ( 81, 81, 81) number of k points= 13 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.1875000 k( 12) = ( -0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 13) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.1875000 PseudoPot. # 1 for Si read from file: /home1/02464/kjlin/work/QuantumESPRESSO/pseudopotentials/Si.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 2158de3f9690731cfb89d0a174131547 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home1/02464/kjlin/work/QuantumESPRESSO/pseudopotentials/O.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: dab0085f072f5a634e3130cd80c36c89 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for He read from file: /home1/02464/kjlin/work/QuantumESPRESSO/pseudopotentials/He.pbe-mt_fhi.UPF MD5 check sum: f80a0f5cc4febdddf1ae9c0e8e0996fb Pseudo is Norm-conserving, Zval = 2.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 415 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 50 irreducible representations Representation 1 1 modes -A_1g L_1 Not done in this run Representation 2 1 modes -A_1g L_1 Not done in this run Representation 3 1 modes -A_1g L_1 Not done in this run Representation 4 1 modes -A_1g L_1 Not done in this run Representation 5 1 modes -A_1g L_1 Not done in this run Representation 6 1 modes -A_1g L_1 Not done in this run Representation 7 1 modes -A_2g L_2 Not done in this run Representation 8 1 modes -A_2g L_2 Not done in this run Representation 9 1 modes -A_2g L_2 Not done in this run Representation 10 1 modes -A_2g L_2 Not done in this run Representation 11 2 modes -E_g L_3 Not done in this run Representation 12 2 modes -E_g L_3 Not done in this run Representation 13 2 modes -E_g L_3 Not done in this run Representation 14 2 modes -E_g L_3 Not done in this run Representation 15 2 modes -E_g L_3 Not done in this run Representation 16 2 modes -E_g L_3 Not done in this run Representation 17 2 modes -E_g L_3 Not done in this run Representation 18 2 modes -E_g L_3 Not done in this run Representation 19 2 modes -E_g L_3 Not done in this run Representation 20 2 modes -E_g L_3 Not done in this run Representation 21 1 modes -A_1u L_1' Not done in this run Representation 22 1 modes -A_1u L_1' Not done in this run Representation 23 1 modes -A_1u L_1' Not done in this run Representation 24 1 modes -A_1u L_1' Not done in this run Representation 25 1 modes -A_2u L_2' Not done in this run Representation 26 1 modes -A_2u L_2' Not done in this run Representation 27 1 modes -A_2u L_2' Not done in this run Representation 28 1 modes -A_2u L_2' Not done in this run Representation 29 1 modes -A_2u L_2' Not done in this run Representation 30 1 modes -A_2u L_2' To be done Representation 31 1 modes -A_2u L_2' Not done in this run Representation 32 1 modes -A_2u L_2' Not done in this run Representation 33 1 modes -A_2u L_2' Not done in this run Representation 34 1 modes -A_2u L_2' Not done in this run Representation 35 1 modes -A_2u L_2' Not done in this run Representation 36 2 modes -E_u L_3' Not done in this run Representation 37 2 modes -E_u L_3' Not done in this run Representation 38 2 modes -E_u L_3' Not done in this run Representation 39 2 modes -E_u L_3' To be done Representation 40 2 modes -E_u L_3' Not done in this run Representation 41 2 modes -E_u L_3' Not done in this run Representation 42 2 modes -E_u L_3' Not done in this run Representation 43 2 modes -E_u L_3' Not done in this run Representation 44 2 modes -E_u L_3' Not done in this run Representation 45 2 modes -E_u L_3' Not done in this run Representation 46 2 modes -E_u L_3' Not done in this run Representation 47 2 modes -E_u L_3' Not done in this run Representation 48 2 modes -E_u L_3' Not done in this run Representation 49 2 modes -E_u L_3' Not done in this run Representation 50 2 modes -E_u L_3' Not done in this run Compute atoms: 25, Alpha used in Ewald sum = 2.8000 PHONON : 22m49.32s CPU 22m58.56s WALL Electric Fields Calculation iter # 1 total cpu time : 2282.8 secs av.it.: 6.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.254E-08 iter # 2 total cpu time : 2680.9 secs av.it.: 13.9 thresh= 0.504E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-09 iter # 3 total cpu time : 3079.6 secs av.it.: 14.2 thresh= 0.108E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.873E-11 iter # 4 total cpu time : 3488.3 secs av.it.: 14.6 thresh= 0.295E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-12 iter # 5 total cpu time : 3932.4 secs av.it.: 15.9 thresh= 0.383E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.615E-13 iter # 6 total cpu time : 4365.2 secs av.it.: 15.6 thresh= 0.248E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 2.080124810 -0.000996477 -0.000996477 ) ( -0.000996477 2.080124810 -0.000996477 ) ( -0.000996477 -0.000996477 2.080124810 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( 3.47384 -0.00056 -0.00056 ) Ey ( -0.00056 3.47384 -0.00056 ) Ez ( -0.00056 -0.00056 3.47384 ) atom 2 Si Ex ( 3.49344 -0.00595 -0.00595 ) Ey ( -0.01216 3.46586 0.00447 ) Ez ( -0.01216 0.00447 3.46586 ) atom 3 Si Ex ( 3.46586 0.00447 -0.01216 ) Ey ( 0.00447 3.46586 -0.01216 ) Ez ( -0.00595 -0.00595 3.49344 ) atom 4 Si Ex ( 3.46586 -0.01216 0.00447 ) Ey ( -0.00595 3.49344 -0.00595 ) Ez ( 0.00447 -0.01216 3.46586 ) atom 5 Si Ex ( 3.46586 -0.01216 0.00447 ) Ey ( -0.00595 3.49344 -0.00595 ) Ez ( 0.00447 -0.01216 3.46586 ) atom 6 Si Ex ( 3.46586 0.00447 -0.01216 ) Ey ( 0.00447 3.46586 -0.01216 ) Ez ( -0.00595 -0.00595 3.49344 ) atom 7 Si Ex ( 3.49344 -0.00595 -0.00595 ) Ey ( -0.01216 3.46586 0.00447 ) Ez ( -0.01216 0.00447 3.46586 ) atom 8 Si Ex ( 3.47384 -0.00056 -0.00056 ) Ey ( -0.00056 3.47384 -0.00056 ) Ez ( -0.00056 -0.00056 3.47384 ) atom 9 O Ex ( -1.71625 -0.73349 -0.73349 ) Ey ( -0.73349 -1.71625 -0.73349 ) Ez ( -0.73349 -0.73349 -1.71625 ) atom 10 O Ex ( -1.71208 -0.73137 0.71340 ) Ey ( -0.73137 -1.71208 0.71340 ) Ez ( 0.71037 0.71037 -1.71237 ) atom 11 O Ex ( -1.71168 -0.73400 -0.72997 ) Ey ( -0.73400 -1.71168 -0.72997 ) Ez ( -0.73773 -0.73773 -1.72850 ) atom 12 O Ex ( -1.71208 -0.73137 0.71340 ) Ey ( -0.73137 -1.71208 0.71340 ) Ez ( 0.71037 0.71037 -1.71237 ) atom 13 O Ex ( -1.71237 0.71037 0.71037 ) Ey ( 0.71340 -1.71208 -0.73137 ) Ez ( 0.71340 -0.73137 -1.71208 ) atom 14 O Ex ( -1.71208 0.71340 -0.73137 ) Ey ( 0.71037 -1.71237 0.71037 ) Ez ( -0.73137 0.71340 -1.71208 ) atom 15 O Ex ( -1.70160 0.70650 0.70650 ) Ey ( 0.71241 -1.71633 -0.72214 ) Ez ( 0.71241 -0.72214 -1.71633 ) atom 16 O Ex ( -1.71633 0.71241 -0.72214 ) Ey ( 0.70650 -1.70160 0.70650 ) Ez ( -0.72214 0.71241 -1.71633 ) atom 17 O Ex ( -1.72850 -0.73773 -0.73773 ) Ey ( -0.72997 -1.71168 -0.73400 ) Ez ( -0.72997 -0.73400 -1.71168 ) atom 18 O Ex ( -1.71633 -0.72214 0.71241 ) Ey ( -0.72214 -1.71633 0.71241 ) Ez ( 0.70650 0.70650 -1.70160 ) atom 19 O Ex ( -1.71168 -0.72997 -0.73400 ) Ey ( -0.73773 -1.72850 -0.73773 ) Ez ( -0.73400 -0.72997 -1.71168 ) atom 20 O Ex ( -1.71633 -0.72214 0.71241 ) Ey ( -0.72214 -1.71633 0.71241 ) Ez ( 0.70650 0.70650 -1.70160 ) atom 21 O Ex ( -1.71237 0.71037 0.71037 ) Ey ( 0.71340 -1.71208 -0.73137 ) Ez ( 0.71340 -0.73137 -1.71208 ) atom 22 O Ex ( -1.71633 0.71241 -0.72214 ) Ey ( 0.70650 -1.70160 0.70650 ) Ez ( -0.72214 0.71241 -1.71633 ) atom 23 O Ex ( -1.70160 0.70650 0.70650 ) Ey ( 0.71241 -1.71633 -0.72214 ) Ez ( 0.71241 -0.72214 -1.71633 ) atom 24 O Ex ( -1.71208 0.71340 -0.73137 ) Ey ( 0.71037 -1.71237 0.71037 ) Ez ( -0.73137 0.71340 -1.71208 ) atom 25 He Ex ( -0.01975 0.01502 0.01502 ) Ey ( 0.01502 -0.01975 0.01502 ) Ez ( 0.01502 0.01502 -0.01975 ) Representation # 30 mode # 40 Self-consistent Calculation iter # 1 total cpu time : 8198.1 secs av.it.: 2.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.168E-08 iter # 2 total cpu time : 8317.6 secs av.it.: 11.8 thresh= 0.409E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.524E-10 iter # 3 total cpu time : 8448.1 secs av.it.: 13.1 thresh= 0.724E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.512E-11 iter # 4 total cpu time : 8582.0 secs av.it.: 13.8 thresh= 0.226E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.141E-11 iter # 5 total cpu time : 8717.0 secs av.it.: 13.8 thresh= 0.119E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.179E-12 iter # 6 total cpu time : 8851.3 secs av.it.: 13.8 thresh= 0.423E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-13 iter # 7 total cpu time : 8982.8 secs av.it.: 13.6 thresh= 0.136E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.191E-14 End of self-consistent calculation Convergence has been achieved Representation # 39 modes # 52 53 Self-consistent Calculation iter # 1 total cpu time : 9079.5 secs av.it.: 2.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.497E-09 iter # 2 total cpu time : 9347.1 secs av.it.: 14.0 thresh= 0.223E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.472E-10 iter # 3 total cpu time : 9629.4 secs av.it.: 14.9 thresh= 0.687E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-10 iter # 4 total cpu time : 9913.1 secs av.it.: 15.0 thresh= 0.318E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-11 iter # 5 total cpu time : 10198.3 secs av.it.: 15.2 thresh= 0.109E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.491E-13 iter # 6 total cpu time : 10482.7 secs av.it.: 15.0 thresh= 0.222E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.473E-14 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 Dielectric constant in cartesian axis ( 2.080124810 -0.000996477 -0.000996477 ) ( -0.000996477 2.080124810 -0.000996477 ) ( -0.000996477 -0.000996477 2.080124810 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( 3.47384 -0.00056 -0.00056 ) Ey ( -0.00056 3.47384 -0.00056 ) Ez ( -0.00056 -0.00056 3.47384 ) atom 2 Si Ex ( 3.49344 -0.00595 -0.00595 ) Ey ( -0.01216 3.46586 0.00447 ) Ez ( -0.01216 0.00447 3.46586 ) atom 3 Si Ex ( 3.46586 0.00447 -0.01216 ) Ey ( 0.00447 3.46586 -0.01216 ) Ez ( -0.00595 -0.00595 3.49344 ) atom 4 Si Ex ( 3.46586 -0.01216 0.00447 ) Ey ( -0.00595 3.49344 -0.00595 ) Ez ( 0.00447 -0.01216 3.46586 ) atom 5 Si Ex ( 3.46586 -0.01216 0.00447 ) Ey ( -0.00595 3.49344 -0.00595 ) Ez ( 0.00447 -0.01216 3.46586 ) atom 6 Si Ex ( 3.46586 0.00447 -0.01216 ) Ey ( 0.00447 3.46586 -0.01216 ) Ez ( -0.00595 -0.00595 3.49344 ) atom 7 Si Ex ( 3.49344 -0.00595 -0.00595 ) Ey ( -0.01216 3.46586 0.00447 ) Ez ( -0.01216 0.00447 3.46586 ) atom 8 Si Ex ( 3.47384 -0.00056 -0.00056 ) Ey ( -0.00056 3.47384 -0.00056 ) Ez ( -0.00056 -0.00056 3.47384 ) atom 9 O Ex ( -1.71625 -0.73349 -0.73349 ) Ey ( -0.73349 -1.71625 -0.73349 ) Ez ( -0.73349 -0.73349 -1.71625 ) atom 10 O Ex ( -1.71208 -0.73137 0.71340 ) Ey ( -0.73137 -1.71208 0.71340 ) Ez ( 0.71037 0.71037 -1.71237 ) atom 11 O Ex ( -1.71168 -0.73400 -0.72997 ) Ey ( -0.73400 -1.71168 -0.72997 ) Ez ( -0.73773 -0.73773 -1.72850 ) atom 12 O Ex ( -1.71208 -0.73137 0.71340 ) Ey ( -0.73137 -1.71208 0.71340 ) Ez ( 0.71037 0.71037 -1.71237 ) atom 13 O Ex ( -1.71237 0.71037 0.71037 ) Ey ( 0.71340 -1.71208 -0.73137 ) Ez ( 0.71340 -0.73137 -1.71208 ) atom 14 O Ex ( -1.71208 0.71340 -0.73137 ) Ey ( 0.71037 -1.71237 0.71037 ) Ez ( -0.73137 0.71340 -1.71208 ) atom 15 O Ex ( -1.70160 0.70650 0.70650 ) Ey ( 0.71241 -1.71633 -0.72214 ) Ez ( 0.71241 -0.72214 -1.71633 ) atom 16 O Ex ( -1.71633 0.71241 -0.72214 ) Ey ( 0.70650 -1.70160 0.70650 ) Ez ( -0.72214 0.71241 -1.71633 ) atom 17 O Ex ( -1.72850 -0.73773 -0.73773 ) Ey ( -0.72997 -1.71168 -0.73400 ) Ez ( -0.72997 -0.73400 -1.71168 ) atom 18 O Ex ( -1.71633 -0.72214 0.71241 ) Ey ( -0.72214 -1.71633 0.71241 ) Ez ( 0.70650 0.70650 -1.70160 ) atom 19 O Ex ( -1.71168 -0.72997 -0.73400 ) Ey ( -0.73773 -1.72850 -0.73773 ) Ez ( -0.73400 -0.72997 -1.71168 ) atom 20 O Ex ( -1.71633 -0.72214 0.71241 ) Ey ( -0.72214 -1.71633 0.71241 ) Ez ( 0.70650 0.70650 -1.70160 ) atom 21 O Ex ( -1.71237 0.71037 0.71037 ) Ey ( 0.71340 -1.71208 -0.73137 ) Ez ( 0.71340 -0.73137 -1.71208 ) atom 22 O Ex ( -1.71633 0.71241 -0.72214 ) Ey ( 0.70650 -1.70160 0.70650 ) Ez ( -0.72214 0.71241 -1.71633 ) atom 23 O Ex ( -1.70160 0.70650 0.70650 ) Ey ( 0.71241 -1.71633 -0.72214 ) Ez ( 0.71241 -0.72214 -1.71633 ) atom 24 O Ex ( -1.71208 0.71340 -0.73137 ) Ey ( 0.71037 -1.71237 0.71037 ) Ez ( -0.73137 0.71340 -1.71208 ) atom 25 He Ex ( -0.01975 0.01502 0.01502 ) Ey ( 0.01502 -0.01975 0.01502 ) Ez ( 0.01502 0.01502 -0.01975 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -4.279751 [THz] = -142.757111 [cm-1] omega( 2) = -2.251251 [THz] = -75.093641 [cm-1] omega( 3) = -2.251251 [THz] = -75.093641 [cm-1] omega( 4) = 0.000000 [THz] = -0.000004 [cm-1] omega( 5) = 0.000000 [THz] = -0.000004 [cm-1] omega( 6) = 0.000000 [THz] = -0.000003 [cm-1] omega( 7) = 0.000000 [THz] = -0.000003 [cm-1] omega( 8) = 0.000000 [THz] = -0.000003 [cm-1] omega( 9) = 0.000000 [THz] = -0.000002 [cm-1] omega(10) = 0.000000 [THz] = -0.000002 [cm-1] omega(11) = 0.000000 [THz] = -0.000002 [cm-1] omega(12) = 0.000000 [THz] = -0.000002 [cm-1] omega(13) = 0.000000 [THz] = -0.000001 [cm-1] omega(14) = 0.000000 [THz] = -0.000001 [cm-1] omega(15) = 0.000000 [THz] = -0.000001 [cm-1] omega(16) = 0.000000 [THz] = -0.000001 [cm-1] omega(17) = 0.000000 [THz] = -0.000001 [cm-1] omega(18) = 0.000000 [THz] = -0.000001 [cm-1] omega(19) = 0.000000 [THz] = -0.000001 [cm-1] omega(20) = 0.000000 [THz] = -0.000001 [cm-1] omega(21) = 0.000000 [THz] = -0.000001 [cm-1] omega(22) = 0.000000 [THz] = -0.000001 [cm-1] omega(23) = 0.000000 [THz] = -0.000001 [cm-1] omega(24) = 0.000000 [THz] = -0.000001 [cm-1] omega(25) = 0.000000 [THz] = 0.000000 [cm-1] omega(26) = 0.000000 [THz] = 0.000000 [cm-1] omega(27) = 0.000000 [THz] = 0.000000 [cm-1] omega(28) = 0.000000 [THz] = 0.000000 [cm-1] omega(29) = 0.000000 [THz] = 0.000000 [cm-1] omega(30) = 0.000000 [THz] = 0.000000 [cm-1] omega(31) = 0.000000 [THz] = 0.000000 [cm-1] omega(32) = 0.000000 [THz] = 0.000000 [cm-1] omega(33) = 0.000000 [THz] = 0.000000 [cm-1] omega(34) = 0.000000 [THz] = 0.000000 [cm-1] omega(35) = 0.000000 [THz] = 0.000000 [cm-1] omega(36) = 0.000000 [THz] = 0.000000 [cm-1] omega(37) = 0.000000 [THz] = 0.000000 [cm-1] omega(38) = 0.000000 [THz] = 0.000000 [cm-1] omega(39) = 0.000000 [THz] = 0.000000 [cm-1] omega(40) = 0.000000 [THz] = 0.000000 [cm-1] omega(41) = 0.000000 [THz] = 0.000000 [cm-1] omega(42) = 0.000000 [THz] = 0.000000 [cm-1] omega(43) = 0.000000 [THz] = 0.000000 [cm-1] omega(44) = 0.000000 [THz] = 0.000000 [cm-1] omega(45) = 0.000000 [THz] = 0.000000 [cm-1] omega(46) = 0.000000 [THz] = 0.000000 [cm-1] omega(47) = 0.000000 [THz] = 0.000000 [cm-1] omega(48) = 0.000000 [THz] = 0.000000 [cm-1] omega(49) = 0.000000 [THz] = 0.000000 [cm-1] omega(50) = 0.000000 [THz] = 0.000000 [cm-1] omega(51) = 0.000000 [THz] = 0.000000 [cm-1] omega(52) = 0.000000 [THz] = 0.000000 [cm-1] omega(53) = 0.000000 [THz] = 0.000001 [cm-1] omega(54) = 0.000000 [THz] = 0.000001 [cm-1] omega(55) = 0.000000 [THz] = 0.000001 [cm-1] omega(56) = 0.000000 [THz] = 0.000001 [cm-1] omega(57) = 0.000000 [THz] = 0.000001 [cm-1] omega(58) = 0.000000 [THz] = 0.000001 [cm-1] omega(59) = 0.000000 [THz] = 0.000001 [cm-1] omega(60) = 0.000000 [THz] = 0.000001 [cm-1] omega(61) = 0.000000 [THz] = 0.000001 [cm-1] omega(62) = 0.000000 [THz] = 0.000001 [cm-1] omega(63) = 0.000000 [THz] = 0.000001 [cm-1] omega(64) = 0.000000 [THz] = 0.000001 [cm-1] omega(65) = 0.000000 [THz] = 0.000001 [cm-1] omega(66) = 0.000000 [THz] = 0.000002 [cm-1] omega(67) = 0.000000 [THz] = 0.000002 [cm-1] omega(68) = 0.000000 [THz] = 0.000003 [cm-1] omega(69) = 0.000000 [THz] = 0.000003 [cm-1] omega(70) = 0.000000 [THz] = 0.000003 [cm-1] omega(71) = 0.000000 [THz] = 0.000004 [cm-1] omega(72) = 0.000000 [THz] = 0.000004 [cm-1] omega(73) = 2.150795 [THz] = 71.742807 [cm-1] omega(74) = 9.221466 [THz] = 307.594988 [cm-1] omega(75) = 9.221466 [THz] = 307.594988 [cm-1] ************************************************************************** Mode symmetry, D_3d (-3m) point group: omega( 1 - 1) = -142.8 [cm-1] --> A_2u L_2' I omega( 2 - 3) = -75.1 [cm-1] --> E_u L_3' I omega( 73 - 73) = 71.7 [cm-1] --> A_2u L_2' I omega( 74 - 75) = 307.6 [cm-1] --> E_u L_3' I PHONON : 2h52m CPU 2h54m WALL INITIALIZATION: phq_setup : 0.57s CPU 0.64s WALL ( 1 calls) phq_init : 1362.97s CPU 1371.68s WALL ( 1 calls) phq_init : 1362.97s CPU 1371.68s WALL ( 1 calls) set_drhoc : 11.40s CPU 11.40s WALL ( 3 calls) init_vloc : 0.07s CPU 0.07s WALL ( 1 calls) init_us_1 : 0.21s CPU 0.22s WALL ( 1 calls) newd : 3.23s CPU 3.27s WALL ( 1 calls) dvanqq : 821.64s CPU 821.75s WALL ( 1 calls) drho : 516.83s CPU 525.22s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 2928.15s CPU 2987.03s WALL ( 1 calls) dielec : 0.28s CPU 0.69s WALL ( 1 calls) zstar_eu : 3740.49s CPU 3787.77s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 16.61s CPU 16.78s WALL ( 1 calls) phqscf : 2289.95s CPU 2342.82s WALL ( 1 calls) dynmatrix : 0.10s CPU 0.24s WALL ( 1 calls) phqscf : 2289.95s CPU 2342.82s WALL ( 1 calls) solve_linter : 2283.11s CPU 2335.07s WALL ( 2 calls) drhodv : 6.78s CPU 7.05s WALL ( 2 calls) dynmat0 : 16.61s CPU 16.78s WALL ( 1 calls) dynmat_us : 4.28s CPU 4.31s WALL ( 1 calls) d2ionq : 3.92s CPU 3.92s WALL ( 1 calls) dynmatcc : 8.40s CPU 8.45s WALL ( 1 calls) dynmat_us : 4.28s CPU 4.31s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2289.95s CPU 2342.82s WALL ( 1 calls) solve_linter : 2283.11s CPU 2335.07s WALL ( 2 calls) solve_linter : 2283.11s CPU 2335.07s WALL ( 2 calls) dvqpsi_us : 608.06s CPU 618.13s WALL ( 1014 calls) ortho : 44.17s CPU 44.27s WALL ( 520 calls) cgsolve : 4516.27s CPU 4594.79s WALL ( 520 calls) incdrhoscf : 169.53s CPU 174.98s WALL ( 520 calls) addusddens : 281.46s CPU 284.61s WALL ( 63 calls) vpsifft : 48.42s CPU 50.29s WALL ( 208 calls) dv_of_drho : 16.54s CPU 19.01s WALL ( 40 calls) mix_pot : 5.41s CPU 7.18s WALL ( 19 calls) psymdvscf : 47.55s CPU 48.51s WALL ( 13 calls) newdq : 118.54s CPU 119.47s WALL ( 19 calls) adddvscf : 32.89s CPU 32.82s WALL ( 403 calls) drhodvus : 1.02s CPU 2.08s WALL ( 2 calls) dvqpsi_us : 608.06s CPU 618.13s WALL ( 1014 calls) dvqpsi_us_on : 375.66s CPU 375.94s WALL ( 1014 calls) cgsolve : 4516.27s CPU 4594.79s WALL ( 520 calls) ch_psi : 4392.97s CPU 4471.57s WALL ( 9832 calls) ch_psi : 4392.97s CPU 4471.57s WALL ( 9832 calls) h_psiq : 3625.27s CPU 3702.08s WALL ( 9832 calls) last : 741.43s CPU 742.75s WALL ( 9832 calls) h_psiq : 3625.27s CPU 3702.08s WALL ( 9832 calls) firstfft : 1957.79s CPU 1999.06s WALL ( 491208 calls) secondfft : 741.35s CPU 786.26s WALL ( 491208 calls) add_vuspsi : 233.55s CPU 233.65s WALL ( 9832 calls) incdrhoscf : 169.53s CPU 174.98s WALL ( 520 calls) addusdbec : 47.93s CPU 47.94s WALL ( 1495 calls) drhodvus : 1.02s CPU 2.08s WALL ( 2 calls) General routines calbec : 1314.48s CPU 1315.62s WALL ( 45443 calls) fft : 62.80s CPU 74.14s WALL ( 3066 calls) ffts : 3.41s CPU 4.20s WALL ( 1392 calls) fftw : 2098.12s CPU 2201.56s WALL ( 1298446 calls) cinterpolate : 4.42s CPU 4.82s WALL ( 152 calls) davcio : 0.22s CPU 34.86s WALL ( 11196 calls) write_rec : 0.56s CPU 5.91s WALL ( 21 calls) PHONON : 2h52m CPU 2h54m WALL This run was terminated on: 3:44:50 23Mar2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= TACC: Shutting down parallel environment. TACC: Shutdown complete. Exiting.