Program PHONON v.4.3a starts on 22Mar2011 at 15:38:23 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 Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 26 irreducible representations . . . . PHONON : 1m13.63s CPU 1m17.41s WALL Electric Fields Calculation iter # 1 total cpu time : 334.4 secs av.it.: 12.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.278E-06 iter # 2 total cpu time : 446.0 secs av.it.: 26.4 thresh= 0.527E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-05 iter # 3 total cpu time : 543.7 secs av.it.: 22.4 thresh= 0.164E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-07 iter # 4 total cpu time : 644.2 secs av.it.: 23.2 thresh= 0.126E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.435E-08 iter # 5 total cpu time : 741.3 secs av.it.: 22.3 thresh= 0.659E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.920E-09 iter # 6 total cpu time : 842.3 secs av.it.: 23.4 thresh= 0.303E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.490E-10 iter # 7 total cpu time : 949.7 secs av.it.: 25.1 thresh= 0.700E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.157E-11 iter # 8 total cpu time : 1060.6 secs av.it.: 26.2 thresh= 0.125E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.457E-11 iter # 9 total cpu time : 1162.5 secs av.it.: 23.8 thresh= 0.214E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.420E-12 End of electric fields calculation Dielectric constant in cartesian axis ( 9.856551426 0.000000000 0.000000000 ) ( 0.000000000 9.856551426 0.000000000 ) ( 0.000000000 0.000000000 8.983687630 ) Effective charges (d Force / dE) in cartesian axis atom 1 Fe Ex ( 3.91986 0.00000 0.00000 ) Ey ( 0.00000 3.91986 0.00000 ) Ez ( 0.00000 0.00000 4.36807 ) atom 2 Zr Ex ( 5.28133 0.00000 0.00000 ) Ey ( 0.00000 5.86997 0.00000 ) Ez ( 0.00000 0.00000 5.31042 ) atom 3 Zr Ex ( 6.69470 0.00000 0.00000 ) Ey ( 0.00000 6.69470 0.00000 ) Ez ( 0.00000 0.00000 4.64276 ) atom 4 Zr Ex ( 5.86997 0.00000 0.00000 ) Ey ( 0.00000 5.28133 0.00000 ) Ez ( 0.00000 0.00000 5.31042 ) atom 5 O Ex ( -3.04810 -1.00169 0.61649 ) Ey ( -1.00169 -3.04810 -0.61649 ) Ez ( 0.49336 -0.49336 -2.70450 ) atom 6 O Ex ( -3.04810 -1.00169 -0.61649 ) Ey ( -1.00169 -3.04810 0.61649 ) Ez ( -0.49336 0.49336 -2.70450 ) atom 7 O Ex ( -2.45017 -1.15423 0.38656 ) Ey ( -1.15423 -2.45017 0.38656 ) Ez ( 0.24422 0.24422 -2.26718 ) atom 8 O Ex ( -2.45017 -1.15423 -0.38656 ) Ey ( -1.15423 -2.45017 -0.38656 ) Ez ( -0.24422 -0.24422 -2.26718 ) atom 9 O Ex ( -2.45017 1.15423 0.38656 ) Ey ( 1.15423 -2.45017 -0.38656 ) Ez ( 0.24422 -0.24422 -2.26718 ) atom 10 O Ex ( -3.04810 1.00169 0.61649 ) Ey ( 1.00169 -3.04810 0.61649 ) Ez ( 0.49336 0.49336 -2.70450 ) atom 11 O Ex ( -2.45017 1.15423 -0.38656 ) Ey ( 1.15423 -2.45017 0.38656 ) Ez ( -0.24422 0.24422 -2.26718 ) atom 12 O Ex ( -3.04810 1.00169 -0.61649 ) Ey ( 1.00169 -3.04810 -0.61649 ) Ez ( -0.49336 -0.49336 -2.70450 ) PHONON : 22m22.28s CPU 23m 4.03s WALL INITIALIZATION: phq_setup : 0.64s CPU 0.67s WALL ( 1 calls) phq_init : 69.69s CPU 72.75s WALL ( 1 calls) phq_init : 69.69s CPU 72.75s WALL ( 1 calls) set_drhoc : 1.37s CPU 1.38s WALL ( 1 calls) init_vloc : 0.46s CPU 0.46s WALL ( 1 calls) init_us_1 : 0.67s CPU 0.71s WALL ( 1 calls) newd : 0.51s CPU 0.54s WALL ( 1 calls) dvanqq : 21.53s CPU 22.98s WALL ( 1 calls) drho : 44.97s CPU 46.49s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 1055.23s CPU 1085.22s WALL ( 1 calls) dielec : 0.01s CPU 0.07s WALL ( 1 calls) zstar_eu : 213.37s CPU 221.09s WALL ( 1 calls) dvqpsi_us : 49.13s CPU 50.47s WALL ( 432 calls) ortho : 6.19s CPU 6.32s WALL ( 360 calls) cgsolve : 966.09s CPU 989.13s WALL ( 360 calls) incdrhoscf : 18.78s CPU 19.30s WALL ( 360 calls) addusddens : 20.42s CPU 20.72s WALL ( 26 calls) dv_of_drho : 6.46s CPU 6.58s WALL ( 30 calls) mix_pot : 1.43s CPU 3.89s WALL ( 9 calls) newdq : 13.98s CPU 14.21s WALL ( 9 calls) adddvscf : 2.27s CPU 2.28s WALL ( 288 calls) dvqpsi_us : 49.13s CPU 50.47s WALL ( 432 calls) dvqpsi_us_on : 29.46s CPU 29.47s WALL ( 432 calls) cgsolve : 966.09s CPU 989.13s WALL ( 360 calls) ch_psi : 929.58s CPU 950.75s WALL ( 14099 calls) ch_psi : 929.58s CPU 950.75s WALL ( 14099 calls) h_psiq : 734.22s CPU 749.36s WALL ( 14099 calls) last : 186.40s CPU 192.46s WALL ( 14099 calls) h_psiq : 734.22s CPU 749.36s WALL ( 14099 calls) firstfft : 296.51s CPU 301.31s WALL ( 434280 calls) secondfft : 185.81s CPU 193.06s WALL ( 434280 calls) add_vuspsi : 81.60s CPU 81.71s WALL ( 14099 calls) incdrhoscf : 18.78s CPU 19.30s WALL ( 360 calls) addusdbec : 5.58s CPU 5.76s WALL ( 792 calls) General routines calbec : 213.75s CPU 222.44s WALL ( 39838 calls) fft : 12.43s CPU 13.82s WALL ( 2869 calls) ffts : 1.18s CPU 2.22s WALL ( 656 calls) fftw : 477.31s CPU 490.46s WALL ( 990096 calls) cinterpolate : 1.34s CPU 1.68s WALL ( 186 calls) davcio : 0.14s CPU 7.13s WALL ( 5378 calls) write_rec : 0.25s CPU 0.90s WALL ( 9 calls)