Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 3:32 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 Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 223 53 14 21937 2525 357 Max 224 54 15 21943 2570 362 Sum 16121 3823 1041 1579763 183225 25881 bravais-lattice index = 14 lattice parameter (alat) = 17.7803 a.u. unit-cell volume = 5791.3826 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.780276 celldm(2)= 1.002446 celldm(3)= 1.154756 celldm(4)= -0.322161 celldm(5)= -0.321960 celldm(6)= -0.001726 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.001731 1.002445 0.000000 ) a(3) = ( -0.371785 -0.372660 1.027794 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.001726 0.362357 ) b(2) = ( 0.000000 0.997561 0.361697 ) b(3) = ( 0.000000 0.000000 0.972957 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3243191), wk = 0.0740741 k( 3) = ( 0.0000000 0.3325203 0.1205658), wk = 0.0740741 k( 4) = ( 0.0000000 0.3325203 0.4448849), wk = 0.0740741 k( 5) = ( 0.0000000 0.3325203 -0.2037532), wk = 0.0740741 k( 6) = ( 0.3333333 0.0005755 0.1207856), wk = 0.0740741 k( 7) = ( 0.3333333 0.0005755 0.4451046), wk = 0.0740741 k( 8) = ( 0.3333333 0.0005755 -0.2035335), wk = 0.0740741 k( 9) = ( 0.3333333 0.3330958 0.2413514), wk = 0.0740741 k( 10) = ( 0.3333333 0.3330958 0.5656705), wk = 0.0740741 k( 11) = ( 0.3333333 0.3330958 -0.0829677), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3319449 0.0002197), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3319449 0.3245388), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3319449 -0.3240993), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 1579763 G-vectors FFT dimensions: ( 144, 144, 180) Smooth grid: 183225 G-vectors FFT dimensions: ( 72, 72, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 642, 20) NL pseudopotentials 0.17 Mb ( 321, 34) Each V/rho on FFT grid 0.95 Mb ( 62208) Each G-vector array 0.17 Mb ( 21943) G-vector shells 0.17 Mb ( 21915) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 642, 80) Each subspace H/S matrix 0.00 Mb ( 13, 13) Each matrix 0.02 Mb ( 34, 2, 20) Arrays for rho mixing 7.59 Mb ( 62208, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000547 starting charge 11.99614, renormalised to 12.00000 negative rho (up, down): 5.474E-04 0.000E+00 Starting wfc are 18 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.4 secs per-process dynamical memory: 56.8 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.91E-04, avg # of iterations = 1.9 negative rho (up, down): 5.037E-04 0.000E+00 total cpu time spent up to now is 10.6 secs total energy = -100.27134850 Ry Harris-Foulkes estimate = -100.33907870 Ry estimated scf accuracy < 0.08292776 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-04, avg # of iterations = 3.6 negative rho (up, down): 1.299E-03 0.000E+00 total cpu time spent up to now is 14.3 secs total energy = -100.29493893 Ry Harris-Foulkes estimate = -100.31591427 Ry estimated scf accuracy < 0.03459660 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 4.0 negative rho (up, down): 5.629E-04 0.000E+00 total cpu time spent up to now is 18.0 secs total energy = -100.30333021 Ry Harris-Foulkes estimate = -100.30346207 Ry estimated scf accuracy < 0.00019001 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 11.9 negative rho (up, down): 5.023E-04 0.000E+00 total cpu time spent up to now is 23.5 secs total energy = -100.30338590 Ry Harris-Foulkes estimate = -100.30338772 Ry estimated scf accuracy < 0.00000264 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.6 negative rho (up, down): 4.960E-04 0.000E+00 total cpu time spent up to now is 27.0 secs total energy = -100.30338621 Ry Harris-Foulkes estimate = -100.30338629 Ry estimated scf accuracy < 0.00000015 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 4.0 negative rho (up, down): 4.967E-04 0.000E+00 total cpu time spent up to now is 30.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22891 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2708 -5.2708 -0.8662 -0.8662 -0.6905 -0.6905 -0.6539 -0.6539 -0.0389 -0.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3243 ( 22898 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2705 -5.2705 -0.9104 -0.9104 -0.7343 -0.7343 -0.6607 -0.6607 0.2327 0.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3325 0.1206 ( 22906 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2693 -5.2693 -0.9238 -0.9238 -0.7577 -0.7577 -0.6661 -0.6661 0.2874 0.2876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3325 0.4449 ( 22926 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2690 -5.2690 -0.9326 -0.9326 -0.7909 -0.7909 -0.6795 -0.6795 0.6330 0.6333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3325-0.2038 ( 22915 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2691 -5.2691 -0.9265 -0.9265 -0.7734 -0.7734 -0.6739 -0.6739 0.3591 0.3592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0006 0.1208 ( 22913 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2693 -5.2693 -0.9241 -0.9241 -0.7579 -0.7579 -0.6670 -0.6670 0.2889 0.2889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0006 0.4451 ( 22920 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2690 -5.2690 -0.9329 -0.9329 -0.7909 -0.7909 -0.6805 -0.6805 0.6352 0.6353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0006-0.2035 ( 22913 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2691 -5.2691 -0.9267 -0.9267 -0.7733 -0.7733 -0.6748 -0.6748 0.3603 0.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3331 0.2414 ( 22888 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2679 -5.2679 -0.9354 -0.9354 -0.7855 -0.7855 -0.7280 -0.7280 0.6383 0.6384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3331 0.5657 ( 22905 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2676 -5.2676 -0.9382 -0.9382 -0.7798 -0.7798 -0.7544 -0.7544 0.8054 0.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3331-0.0830 ( 22909 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2678 -5.2678 -0.9342 -0.9342 -0.7796 -0.7796 -0.7330 -0.7330 0.5421 0.5421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3319 0.0002 ( 22902 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2679 -5.2679 -0.9337 -0.9337 -0.7823 -0.7823 -0.7225 -0.7225 0.5247 0.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3319 0.3245 ( 22898 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2677 -5.2677 -0.9370 -0.9370 -0.7816 -0.7816 -0.7461 -0.7461 0.7201 0.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3319-0.3241 ( 22899 PWs) bands (ev): -11.7260 -11.7260 -11.7259 -11.7259 -11.0305 -11.0305 -11.0305 -11.0305 -11.0304 -11.0304 -5.2677 -5.2677 -0.9370 -0.9370 -0.7816 -0.7816 -0.7460 -0.7460 0.7198 0.7198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.3136 ev ! total energy = -100.30338630 Ry Harris-Foulkes estimate = -100.30338630 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.47617527 Ry hartree contribution = 64.81201317 Ry xc contribution = -22.71709552 Ry ewald contribution = -22.92212868 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file Cd.save init_run : 2.42s CPU 2.74s WALL ( 1 calls) electrons : 23.46s CPU 26.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.56s WALL ( 1 calls) potinit : 0.32s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 14.21s CPU 14.40s WALL ( 7 calls) sum_band : 6.49s CPU 7.67s WALL ( 7 calls) v_of_rho : 0.48s CPU 0.50s WALL ( 7 calls) v_h : 0.05s CPU 0.05s WALL ( 7 calls) v_xc : 0.43s CPU 0.46s WALL ( 7 calls) newd : 2.07s CPU 3.53s WALL ( 7 calls) mix_rho : 0.24s CPU 0.25s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 210 calls) cegterg : 13.92s CPU 14.00s WALL ( 98 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.10s WALL ( 98 calls) addusdens : 2.10s CPU 3.24s WALL ( 7 calls) Called by *egterg: h_psi : 10.76s CPU 10.91s WALL ( 609 calls) s_psi : 0.11s CPU 0.08s WALL ( 609 calls) g_psi : 0.02s CPU 0.02s WALL ( 497 calls) cdiaghg : 2.36s CPU 2.33s WALL ( 581 calls) cegterg:over : 0.34s CPU 0.36s WALL ( 497 calls) cegterg:upda : 0.42s CPU 0.41s WALL ( 497 calls) cegterg:last : 0.14s CPU 0.10s WALL ( 112 calls) cdiaghg:chol : 0.17s CPU 0.14s WALL ( 581 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 581 calls) cdiaghg:para : 0.20s CPU 0.21s WALL ( 1162 calls) Called by h_psi: h_psi:vloc : 10.40s CPU 10.59s WALL ( 609 calls) h_psi:vnl : 0.34s CPU 0.30s WALL ( 609 calls) add_vuspsi : 0.11s CPU 0.12s WALL ( 609 calls) General routines calbec : 0.25s CPU 0.21s WALL ( 707 calls) fft : 1.22s CPU 1.28s WALL ( 211 calls) ffts : 0.05s CPU 0.05s WALL ( 56 calls) fftw : 10.78s CPU 10.75s WALL ( 28484 calls) interpolate : 0.37s CPU 0.38s WALL ( 56 calls) Parallel routines fft_scatter : 6.57s CPU 6.77s WALL ( 28751 calls) PWSCF : 28.21s CPU 33.50s WALL This run was terminated on: 6: 4: 5 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=