Program PHONON v.4.3a starts on 22Mar2011 at 16: 3:46 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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 8 processors R & G space division: proc/pool = 8 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Stick Mesh ---------- nst = 2957, nstw = 293, nsts = 1041 n.st n.stw n.sts n.g n.gw n.gs min 369 36 130 15267 484 3150 max 370 37 131 15270 487 3161 2957 293 1041 122147 3887 25245 Check: negative/imaginary core charge= -0.000010 0.000000 negative rho (up, down): 0.101E+00 0.101E+00 . . . Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 6 lattice parameter (a_0) = 9.6268 a.u. unit-cell volume = 903.3325 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 kinetic-energy cut-off = 35.0000 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)= 9.62685 celldm(2)= 0.00000 celldm(3)= 1.01250 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0125 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 0.9877 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Fe 55.8450 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Zr 91.2200 tau( 2) = ( 0.00000 -0.50000 -0.50625 ) 3 Zr 91.2200 tau( 3) = ( 0.50000 -0.50000 0.00000 ) 4 Zr 91.2200 tau( 4) = ( -0.50000 0.00000 -0.50625 ) 5 O 15.9994 tau( 5) = ( 0.29043 -0.29043 -0.69326 ) 6 O 15.9994 tau( 6) = ( -0.29043 0.29043 -0.69326 ) 7 O 15.9994 tau( 7) = ( -0.22137 -0.22137 0.18089 ) 8 O 15.9994 tau( 8) = ( 0.22137 -0.77863 0.18089 ) 9 O 15.9994 tau( 9) = ( 0.22137 -0.22137 -0.18089 ) 10 O 15.9994 tau(10) = ( -0.29043 -0.29043 -0.31924 ) 11 O 15.9994 tau(11) = ( -0.22137 0.22137 -0.18089 ) 12 O 15.9994 tau(12) = ( 0.29043 -0.70957 -0.31924 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 939.0066 ( 15270 G-vectors) FFT grid: ( 64, 64, 64) G cutoff = 328.6523 ( 3150 G-vectors) smooth grid: ( 40, 40, 40) number of k points= 12 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1234568), wk = 0.1250000 k( 2) = ( 0.1250000 0.1250000 0.3703704), wk = 0.1250000 k( 3) = ( 0.1250000 0.3750000 0.1234568), wk = 0.2500000 k( 4) = ( 0.1250000 0.3750000 0.3703704), wk = 0.2500000 k( 5) = ( 0.3750000 0.3750000 0.1234568), wk = 0.1250000 k( 6) = ( 0.3750000 0.3750000 0.3703704), wk = 0.1250000 k( 7) = ( 0.1250000 0.1250000 0.1234568), wk = 0.1250000 k( 8) = ( 0.1250000 0.1250000 0.3703704), wk = 0.1250000 k( 9) = ( 0.1250000 0.3750000 0.1234568), wk = 0.2500000 k( 10) = ( 0.1250000 0.3750000 0.3703704), wk = 0.2500000 k( 11) = ( 0.3750000 0.3750000 0.1234568), wk = 0.1250000 k( 12) = ( 0.3750000 0.3750000 0.3703704), wk = 0.1250000 PseudoPot. # 1 for Zr read from file Zr.pbe-nsp-van.UPF MD5 check sum: acf0b9c8b6c6e5095c19d9ba969be4a8 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 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. # 2 for Fe read from file Fe.pbe-nd-rrkjus.UPF MD5 check sum: 398036227a04b607635f6f5e8dfd8242 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 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 0 coefficients PseudoPot. # 3 for O read from file O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 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 26 irreducible representations Alpha used in Ewald sum = 2.8000 negative rho (up, down): 0.101E+00 0.101E+00 PHONON : 1m15.46s CPU 1m17.83s WALL Representation # 1 mode # 1 Self-consistent Calculation . . . . iter # 9 total cpu time : 337.7 secs av.it.: 21.2 thresh= 0.108E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.769E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation . . . . iter # 9 total cpu time : 800.0 secs av.it.: 21.6 thresh= 0.169E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.551E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation . . . . iter # 9 total cpu time : 1066.0 secs av.it.: 20.9 thresh= 0.166E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.673E-14 End of self-consistent calculation Convergence has been achieved . . . . Representation # 26 modes # 35 36 Self-consistent Calculation iter # 1 total cpu time : 7564.7 secs av.it.: 12.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.441E-06 . . . . iter # 7 total cpu time : 7968.1 secs av.it.: 23.9 thresh= 0.156E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.172E-12 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 Fe Px ( -2.14344 0.00000 0.00000 ) Py ( 0.00000 -2.14344 0.00000 ) Pz ( 0.00000 0.00000 -3.75706 ) atom 2 Zr Px ( 5.89305 0.00000 0.00000 ) Py ( 0.00000 5.60796 0.00000 ) Pz ( 0.00000 0.00000 5.15204 ) atom 3 Zr Px ( 6.22861 0.00000 0.00000 ) Py ( 0.00000 6.22861 0.00000 ) Pz ( 0.00000 0.00000 4.91768 ) atom 4 Zr Px ( 5.60796 0.00000 0.00000 ) Py ( 0.00000 5.89305 0.00000 ) Pz ( 0.00000 0.00000 5.15204 ) atom 5 O Px ( -2.96341 -0.93327 0.50649 ) Py ( -0.93327 -2.96341 -0.50649 ) Pz ( 0.46332 -0.46332 -2.55484 ) atom 6 O Px ( -2.96341 -0.93327 -0.50649 ) Py ( -0.93327 -2.96341 0.50649 ) Pz ( -0.46332 0.46332 -2.55484 ) atom 7 O Px ( -2.32885 -0.79194 0.18021 ) Py ( -0.79194 -2.32885 0.18021 ) Pz ( 0.17266 0.17266 -2.05905 ) atom 8 O Px ( -2.32885 -0.79194 -0.18021 ) Py ( -0.79194 -2.32885 -0.18021 ) Pz ( -0.17266 -0.17266 -2.05905 ) atom 9 O Px ( -2.32885 0.79194 0.18021 ) Py ( 0.79194 -2.32885 -0.18021 ) Pz ( 0.17266 -0.17266 -2.05905 ) atom 10 O Px ( -2.96341 0.93327 0.50649 ) Py ( 0.93327 -2.96341 0.50649 ) Pz ( 0.46332 0.46332 -2.55484 ) atom 11 O Px ( -2.32885 0.79194 -0.18021 ) Py ( 0.79194 -2.32885 0.18021 ) Pz ( -0.17266 0.17266 -2.05905 ) atom 12 O Px ( -2.96341 0.93327 -0.50649 ) Py ( 0.93327 -2.96341 -0.50649 ) Pz ( -0.46332 -0.46332 -2.55484 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 1.231286 [THz] = 41.071273 [cm-1] omega( 2) = 1.874687 [THz] = 62.532835 [cm-1] omega( 3) = 1.874687 [THz] = 62.532835 [cm-1] omega( 4) = 1.955393 [THz] = 65.224893 [cm-1] omega( 5) = 2.182317 [THz] = 72.794273 [cm-1] omega( 6) = 3.430568 [THz] = 114.431432 [cm-1] omega( 7) = 3.430568 [THz] = 114.431432 [cm-1] omega( 8) = 4.360813 [THz] = 145.461049 [cm-1] omega( 9) = 4.360813 [THz] = 145.461049 [cm-1] omega(10) = 6.153597 [THz] = 205.261885 [cm-1] omega(11) = 6.153597 [THz] = 205.261885 [cm-1] omega(12) = 6.606013 [THz] = 220.352867 [cm-1] omega(13) = 6.606013 [THz] = 220.352867 [cm-1] omega(14) = 7.028679 [THz] = 234.451500 [cm-1] omega(15) = 7.607619 [THz] = 253.762841 [cm-1] omega(16) = 7.748786 [THz] = 258.471694 [cm-1] omega(17) = 7.758943 [THz] = 258.810497 [cm-1] omega(18) = 7.867499 [THz] = 262.431507 [cm-1] omega(19) = 10.171025 [THz] = 339.268872 [cm-1] omega(20) = 10.171025 [THz] = 339.268872 [cm-1] omega(21) = 10.530675 [THz] = 351.265498 [cm-1] omega(22) = 10.830475 [THz] = 361.265746 [cm-1] omega(23) = 12.214451 [THz] = 407.430236 [cm-1] omega(24) = 12.214451 [THz] = 407.430236 [cm-1] omega(25) = 14.604709 [THz] = 487.160646 [cm-1] omega(26) = 14.604709 [THz] = 487.160646 [cm-1] omega(27) = 15.149998 [THz] = 505.349534 [cm-1] omega(28) = 15.149998 [THz] = 505.349534 [cm-1] omega(29) = 15.389938 [THz] = 513.353084 [cm-1] omega(30) = 16.116140 [THz] = 537.576578 [cm-1] omega(31) = 17.724911 [THz] = 591.239390 [cm-1] omega(32) = 17.906202 [THz] = 597.286609 [cm-1] omega(33) = 18.902705 [THz] = 630.526360 [cm-1] omega(34) = 18.902705 [THz] = 630.526360 [cm-1] omega(35) = 19.414600 [THz] = 647.601346 [cm-1] omega(36) = 20.778684 [THz] = 693.102302 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 1) = 41.1 [cm-1] --> B_2 X_3 W_2 I+R omega( 2 - 3) = 62.5 [cm-1] --> E X_5 W_3 I+R omega( 4 - 4) = 65.2 [cm-1] --> A_2 X_4 W_2' omega( 5 - 5) = 72.8 [cm-1] --> B_2 X_3 W_2 I+R omega( 6 - 7) = 114.4 [cm-1] --> E X_5 W_3 I+R omega( 8 - 9) = 145.5 [cm-1] --> E X_5 W_3 I+R omega( 10 - 11) = 205.3 [cm-1] --> E X_5 W_3 I+R omega( 12 - 13) = 220.4 [cm-1] --> E X_5 W_3 I+R omega( 14 - 14) = 234.5 [cm-1] --> B_2 X_3 W_2 I+R omega( 15 - 15) = 253.8 [cm-1] --> A_2 X_4 W_2' omega( 16 - 16) = 258.5 [cm-1] --> B_2 X_3 W_2 I+R omega( 17 - 17) = 258.8 [cm-1] --> A_1 X_1 W_1 R omega( 18 - 18) = 262.4 [cm-1] --> B_1 X_2 W_1' R omega( 19 - 20) = 339.3 [cm-1] --> E X_5 W_3 I+R omega( 21 - 21) = 351.3 [cm-1] --> B_2 X_3 W_2 I+R omega( 22 - 22) = 361.3 [cm-1] --> A_1 X_1 W_1 R omega( 23 - 24) = 407.4 [cm-1] --> E X_5 W_3 I+R omega( 25 - 26) = 487.2 [cm-1] --> E X_5 W_3 I+R omega( 27 - 28) = 505.3 [cm-1] --> E X_5 W_3 I+R omega( 29 - 29) = 513.4 [cm-1] --> B_2 X_3 W_2 I+R omega( 30 - 30) = 537.6 [cm-1] --> A_2 X_4 W_2' omega( 31 - 31) = 591.2 [cm-1] --> A_1 X_1 W_1 R omega( 32 - 32) = 597.3 [cm-1] --> B_2 X_3 W_2 I+R omega( 33 - 34) = 630.5 [cm-1] --> E X_5 W_3 I+R omega( 35 - 35) = 647.6 [cm-1] --> A_1 X_1 W_1 R omega( 36 - 36) = 693.1 [cm-1] --> B_1 X_2 W_1' R ************************************************************************** PHONON : 2h 8m CPU 2h12m WALL INITIALIZATION: phq_setup : 0.64s CPU 0.67s WALL ( 1 calls) phq_init : 71.56s CPU 73.56s WALL ( 1 calls) phq_init : 71.56s CPU 73.56s WALL ( 1 calls) set_drhoc : 4.13s CPU 4.13s WALL ( 3 calls) init_vloc : 0.46s CPU 0.46s WALL ( 1 calls) init_us_1 : 0.68s CPU 0.71s WALL ( 1 calls) newd : 0.50s CPU 0.51s WALL ( 1 calls) dvanqq : 19.92s CPU 20.28s WALL ( 1 calls) drho : 44.24s CPU 45.71s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 4.22s CPU 4.34s WALL ( 1 calls) phqscf : 7654.36s CPU 7900.81s WALL ( 1 calls) dynmatrix : 0.04s CPU 0.05s WALL ( 1 calls) phqscf : 7654.36s CPU 7900.81s WALL ( 1 calls) solve_linter : 7305.08s CPU 7532.54s WALL ( 26 calls) drhodv : 15.65s CPU 16.73s WALL ( 26 calls) add_zstar_ue : 191.45s CPU 196.66s WALL ( 26 calls) add_zstar_us : 141.37s CPU 150.23s WALL ( 26 calls) dynmat0 : 4.22s CPU 4.34s WALL ( 1 calls) dynmat_us : 0.96s CPU 1.05s WALL ( 1 calls) d2ionq : 0.27s CPU 0.27s WALL ( 1 calls) dynmatcc : 2.99s CPU 3.01s WALL ( 1 calls) dynmat_us : 0.96s CPU 1.05s WALL ( 1 calls) addusdynmat : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 7654.36s CPU 7900.81s WALL ( 1 calls) solve_linter : 7305.08s CPU 7532.54s WALL ( 26 calls) solve_linter : 7305.08s CPU 7532.54s WALL ( 26 calls) dvqpsi_us : 49.15s CPU 50.22s WALL ( 432 calls) ortho : 53.82s CPU 56.78s WALL ( 3048 calls) cgsolve : 6643.25s CPU 6784.47s WALL ( 3048 calls) incdrhoscf : 156.10s CPU 161.39s WALL ( 3012 calls) addusddens : 141.00s CPU 145.55s WALL ( 209 calls) vpsifft : 109.63s CPU 113.93s WALL ( 2580 calls) dv_of_drho : 60.06s CPU 63.14s WALL ( 251 calls) mix_pot : 10.30s CPU 32.70s WALL ( 183 calls) psymdvscf : 97.43s CPU 98.39s WALL ( 183 calls) newdq : 133.23s CPU 135.58s WALL ( 183 calls) adddvscf : 20.21s CPU 20.23s WALL ( 2580 calls) drhodvus : 2.66s CPU 4.97s WALL ( 26 calls) dvqpsi_us : 49.15s CPU 50.22s WALL ( 432 calls) dvqpsi_us_on : 29.32s CPU 29.35s WALL ( 432 calls) cgsolve : 6643.25s CPU 6784.47s WALL ( 3048 calls) ch_psi : 6379.33s CPU 6508.80s WALL ( 99183 calls) ch_psi : 6379.33s CPU 6508.80s WALL ( 99183 calls) h_psiq : 5018.46s CPU 5118.64s WALL ( 99183 calls) last : 1300.87s CPU 1330.11s WALL ( 99183 calls) h_psiq : 5018.46s CPU 5118.64s WALL ( 99183 calls) firstfft : 2017.88s CPU 2058.24s WALL ( 2974598 calls) secondfft : 1266.12s CPU 1306.26s WALL ( 2974598 calls) add_vuspsi : 560.39s CPU 561.43s WALL ( 99183 calls) incdrhoscf : 156.10s CPU 161.39s WALL ( 3012 calls) addusdbec : 24.87s CPU 25.47s WALL ( 3444 calls) drhodvus : 2.66s CPU 4.97s WALL ( 26 calls) General routines calbec : 1105.08s CPU 1138.11s WALL ( 217146 calls) fft : 42.83s CPU 50.75s WALL ( 9629 calls) ffts : 2.46s CPU 3.30s WALL ( 2482 calls) fftw : 3142.77s CPU 3228.39s WALL ( 6525580 calls) cinterpolate : 7.05s CPU 7.74s WALL ( 1076 calls) davcio : 0.49s CPU 49.10s WALL ( 19611 calls) write_rec : 5.94s CPU 32.88s WALL ( 209 calls)