Program PHONON v.4.2.1 starts on 7Jan2011 at 18:24:36 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 1 processors Ultrasoft (Vanderbilt) Pseudopotentials WARNING: atomic wfc # 2 for atom type 1 has zero norm Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 85 531 Calculation of q = 1.0000000 0.0000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 109 725 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry Exchange-correlation = SLA PW PBX PBC (1434) EXX-fraction = 0.00 celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.pbe-van_gipaw.upf Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format 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 atomic species valence mass pseudopotential Si 4.00 28.08000 Si( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000 k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000 k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000 k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000 k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000 k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000 k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000 k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000 k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000 k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000 k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000 k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000 k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000 k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000 k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000 k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4) NL pseudopotentials 0.09 Mb ( 350, 16) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2733) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 350, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) The potential is recalculated from file : ./_ph0si.save/charge-density.dat Starting wfc are 24 atomic wfcs total cpu time spent up to now is 0.31 secs per-process dynamical memory: 16.7 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 13.8 total cpu time spent up to now is 1.35 secs End of band structure calculation k = 0.1250 0.1250 0.1250 band energies (ev): -5.3753 4.8687 6.1679 6.1679 k = 1.1250 0.1250 0.1250 band energies (ev): -2.2440 -0.3781 2.9564 3.7262 k = 0.1250 0.1250 0.3750 band energies (ev): -4.8308 3.2411 5.1161 5.2111 k = 1.1250 0.1250 0.3750 band energies (ev): -2.0582 -0.4857 2.3207 3.4405 k = 0.1250 0.1250 0.6250 band energies (ev): -3.7659 1.5289 3.7441 4.2096 k = 1.1250 0.1250 0.6250 band energies (ev): -2.0582 -0.4857 2.3207 3.4405 k = 0.1250 0.1250 0.8750 band energies (ev): -2.2440 -0.3781 2.9564 3.7262 k = 1.1250 0.1250 0.8750 band energies (ev): -2.2440 -0.3781 2.9564 3.7262 k = 0.1250 0.3750 0.3750 band energies (ev): -4.3142 1.8179 4.1176 5.6740 k = 1.1250 0.3750 0.3750 band energies (ev): -2.6096 -0.2127 2.4008 4.5385 k = 0.1250 0.3750 0.6250 band energies (ev): -3.3307 0.5988 3.0899 4.4950 k = 1.1250 0.3750 0.6250 band energies (ev): -3.3307 0.5988 3.0899 4.4950 k = 0.1250 0.3750 0.8750 band energies (ev): -2.0582 -0.4857 2.3207 3.4405 k = 1.1250 0.3750 0.8750 band energies (ev): -3.7659 1.5289 3.7441 4.2096 k = 0.1250 0.6250 0.6250 band energies (ev): -2.6096 -0.2127 2.4008 4.5385 k = 1.1250 0.6250 0.6250 band energies (ev): -4.3142 1.8179 4.1176 5.6740 k = 0.3750 0.3750 0.3750 band energies (ev): -3.8618 0.4650 5.3544 5.3544 k = 1.3750 0.3750 0.3750 band energies (ev): -3.1200 -0.3478 4.1595 4.8695 k = 0.3750 0.3750 0.6250 band energies (ev): -3.1200 -0.3478 4.1595 4.8695 k = 1.3750 0.3750 0.6250 band energies (ev): -3.1200 -0.3478 4.1595 4.8695 k = 0.3750 0.1250 0.1250 band energies (ev): -4.8308 3.2411 5.1161 5.2111 k = 1.3750 0.1250 0.1250 band energies (ev): -3.7659 1.5289 3.7441 4.2096 k = 0.6250 0.1250 0.1250 band energies (ev): -3.7659 1.5289 3.7441 4.2096 k = 1.6250 0.1250 0.1250 band energies (ev): -4.8308 3.2411 5.1161 5.2111 k = 0.8750 0.1250 0.1250 band energies (ev): -2.2440 -0.3781 2.9564 3.7262 k = 1.8750 0.1250 0.1250 band energies (ev): -5.3753 4.8687 6.1679 6.1679 k = 0.3750 0.3750 0.1250 band energies (ev): -4.3142 1.8179 4.1176 5.6740 k = 1.3750 0.3750 0.1250 band energies (ev): -3.3307 0.5988 3.0899 4.4950 k = 0.3750 0.6250 0.1250 band energies (ev): -3.3307 0.5988 3.0899 4.4950 k = 1.3750 0.6250 0.1250 band energies (ev): -2.6096 -0.2127 2.4008 4.5385 k = 0.6250 0.1250 0.3750 band energies (ev): -3.3307 0.5988 3.0899 4.4950 k = 1.6250 0.1250 0.3750 band energies (ev): -4.3142 1.8179 4.1176 5.6740 k = 0.3750 0.8750 0.1250 band energies (ev): -2.0582 -0.4857 2.3207 3.4405 k = 1.3750 0.8750 0.1250 band energies (ev): -2.0582 -0.4857 2.3207 3.4405 k = 0.8750 0.1250 0.3750 band energies (ev): -2.0582 -0.4857 2.3207 3.4405 k = 1.8750 0.1250 0.3750 band energies (ev): -4.8308 3.2411 5.1161 5.2111 k = 0.6250 0.6250 0.1250 band energies (ev): -2.6096 -0.2127 2.4008 4.5385 k = 1.6250 0.6250 0.1250 band energies (ev): -3.3307 0.5988 3.0899 4.4950 k = 0.6250 0.3750 0.3750 band energies (ev): -3.1200 -0.3478 4.1595 4.8695 k = 1.6250 0.3750 0.3750 band energies (ev): -3.8618 0.4650 5.3544 5.3544 Writing output data file si.save npert(irr) 2 npert(irr) 2 npert(irr) 2 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC (1434) EXX-fraction = 0.00 celldm(1)= 10.20000 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 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000 k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000 k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000 k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000 k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000 k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000 k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000 k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000 k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000 k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000 k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000 k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000 k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000 k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000 k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000 k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 PseudoPot. # 1 for Si read from file Si.pbe-van_gipaw.upf Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format 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 Atomic displacements: There are 3 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 2 modes - To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.24s CPU time, 2.29s WALL time Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 2.8 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.422E-07 iter # 2 total cpu time : 3.4 secs av.it.: 10.0 thresh= 0.205E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.546E-08 iter # 3 total cpu time : 4.1 secs av.it.: 9.5 thresh= 0.739E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.552E-10 iter # 4 total cpu time : 4.9 secs av.it.: 9.8 thresh= 0.743E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.553E-12 iter # 5 total cpu time : 5.6 secs av.it.: 9.4 thresh= 0.744E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 6.2 secs av.it.: 6.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.397E-05 iter # 2 total cpu time : 7.0 secs av.it.: 10.4 thresh= 0.199E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.119E-05 iter # 3 total cpu time : 7.7 secs av.it.: 9.9 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.210E-08 iter # 4 total cpu time : 8.4 secs av.it.: 9.4 thresh= 0.458E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.545E-11 iter # 5 total cpu time : 9.1 secs av.it.: 9.3 thresh= 0.233E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.196E-12 iter # 6 total cpu time : 9.7 secs av.it.: 9.3 thresh= 0.443E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.172E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 10.2 secs av.it.: 6.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.184E-04 iter # 2 total cpu time : 11.0 secs av.it.: 9.9 thresh= 0.429E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.249E-04 iter # 3 total cpu time : 11.7 secs av.it.: 9.2 thresh= 0.499E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.641E-08 iter # 4 total cpu time : 12.5 secs av.it.: 9.8 thresh= 0.801E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.592E-09 iter # 5 total cpu time : 13.2 secs av.it.: 9.4 thresh= 0.243E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.281E-11 iter # 6 total cpu time : 13.9 secs av.it.: 9.3 thresh= 0.167E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.921E-13 iter # 7 total cpu time : 14.6 secs av.it.: 9.4 thresh= 0.303E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.835E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 4.143612 [THz] = 138.216954 [cm-1] omega( 2) = 4.143612 [THz] = 138.216954 [cm-1] omega( 3) = 12.393498 [THz] = 413.405357 [cm-1] omega( 4) = 12.393498 [THz] = 413.405357 [cm-1] omega( 5) = 14.010465 [THz] = 467.341916 [cm-1] omega( 6) = 14.010465 [THz] = 467.341916 [cm-1] ************************************************************************** init_run : 0.31s CPU 0.31s WALL ( 1 calls) electrons : 1.02s CPU 1.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.02s CPU 1.04s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 2 calls) newd : 0.01s CPU 0.01s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 540 calls) cegterg : 0.71s CPU 0.72s WALL ( 40 calls) Called by *egterg: h_psi : 0.79s CPU 0.82s WALL ( 630 calls) s_psi : 0.50s CPU 0.50s WALL ( 16498 calls) g_psi : 0.02s CPU 0.02s WALL ( 550 calls) cdiaghg : 0.05s CPU 0.05s WALL ( 590 calls) Called by h_psi: add_vuspsi : 0.24s CPU 0.26s WALL ( 8204 calls) General routines calbec : 0.87s CPU 0.89s WALL ( 18098 calls) cft3s : 9.01s CPU 9.06s WALL ( 73113 calls) davcio : 0.01s CPU 0.06s WALL ( 3214 calls) Parallel routines PHONON : 14.43s CPU time, 14.67s WALL time INITIALIZATION: phq_setup : 0.02s CPU 0.02s WALL ( 1 calls) phq_init : 0.22s CPU 0.22s WALL ( 1 calls) phq_init : 0.22s CPU 0.22s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.45s CPU 0.45s WALL ( 2 calls) newd : 0.01s CPU 0.01s WALL ( 2 calls) dvanqq : 0.03s CPU 0.03s WALL ( 1 calls) drho : 0.14s CPU 0.14s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls) phqscf : 12.18s CPU 12.37s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 12.18s CPU 12.37s WALL ( 1 calls) solve_linter : 12.12s CPU 12.31s WALL ( 3 calls) drhodv : 0.05s CPU 0.05s WALL ( 3 calls) dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 12.18s CPU 12.37s WALL ( 1 calls) solve_linter : 12.12s CPU 12.31s WALL ( 3 calls) solve_linter : 12.12s CPU 12.31s WALL ( 3 calls) dvqpsi_us : 0.18s CPU 0.18s WALL ( 120 calls) ortho : 0.07s CPU 0.08s WALL ( 720 calls) cgsolve : 9.59s CPU 9.69s WALL ( 720 calls) incdrhoscf : 0.91s CPU 0.92s WALL ( 720 calls) addusddens : 0.12s CPU 0.12s WALL ( 21 calls) vpsifft : 0.68s CPU 0.69s WALL ( 600 calls) dv_of_drho : 0.09s CPU 0.09s WALL ( 36 calls) mix_pot : 0.01s CPU 0.04s WALL ( 18 calls) psymdvscf : 0.15s CPU 0.15s WALL ( 18 calls) newdq : 0.16s CPU 0.16s WALL ( 18 calls) adddvscf : 0.02s CPU 0.03s WALL ( 600 calls) drhodvus : 0.00s CPU 0.00s WALL ( 3 calls) dvqpsi_us : 0.18s CPU 0.18s WALL ( 120 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 120 calls) cgsolve : 9.59s CPU 9.69s WALL ( 720 calls) ch_psi : 9.45s CPU 9.53s WALL ( 7574 calls) ch_psi : 9.45s CPU 9.53s WALL ( 7574 calls) h_psiq : 8.55s CPU 8.62s WALL ( 7574 calls) last : 0.86s CPU 0.85s WALL ( 7574 calls) h_psiq : 8.55s CPU 8.62s WALL ( 7574 calls) firstfft : 3.60s CPU 3.67s WALL ( 27238 calls) secondfft : 3.52s CPU 3.52s WALL ( 27238 calls) add_vuspsi : 0.24s CPU 0.26s WALL ( 8204 calls) incdrhoscf : 0.91s CPU 0.92s WALL ( 720 calls) addusdbec : 0.05s CPU 0.05s WALL ( 840 calls) drhodvus : 0.00s CPU 0.00s WALL ( 3 calls) General routines calbec : 0.87s CPU 0.89s WALL ( 18098 calls) cft3s : 9.01s CPU 9.06s WALL ( 73113 calls) davcio : 0.01s CPU 0.06s WALL ( 3214 calls) write_rec : 0.07s CPU 0.09s WALL ( 21 calls)