Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 0:39:20 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 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 36 30 8 1668 1250 182 Max 37 31 9 1671 1272 187 Sum 2623 2169 607 120187 90687 13267 bravais-lattice index = 14 lattice parameter (alat) = 10.9997 a.u. unit-cell volume = 2153.0589 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 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)= 10.999717 celldm(2)= 1.226567 celldm(3)= 1.318925 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.226567 0.000000 ) a(3) = ( 0.000000 0.000000 1.318925 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.815284 -0.000000 ) b(3) = ( 0.000000 0.000000 0.758193 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6132834 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6594626 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6132834 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6594626 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6132834 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6594626 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6132834 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6594626 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2527310), wk = 0.0555556 k( 3) = ( 0.0000000 0.2717613 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2717613 0.2527310), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2527310), wk = 0.1111111 k( 7) = ( 0.2500000 0.2717613 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2717613 0.2527310), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2527310), wk = 0.0555556 k( 11) = ( -0.5000000 0.2717613 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2717613 0.2527310), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 120187 G-vectors FFT dimensions: ( 54, 64, 72) Smooth grid: 90687 G-vectors FFT dimensions: ( 48, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 328, 24) NL pseudopotentials 0.08 Mb ( 164, 32) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 1671) G-vector shells 0.01 Mb ( 854) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 328, 96) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.02 Mb ( 32, 2, 24) Arrays for rho mixing 0.42 Mb ( 3456, 8) Initial potential from superposition of free atoms starting charge 15.99985, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.1 secs total energy = -16.17778880 Ry Harris-Foulkes estimate = -16.20844261 Ry estimated scf accuracy < 0.08746452 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-04, avg # of iterations = 3.2 total cpu time spent up to now is 3.0 secs total energy = -16.17331923 Ry Harris-Foulkes estimate = -16.22318113 Ry estimated scf accuracy < 0.16626420 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 3.7 secs total energy = -16.19760830 Ry Harris-Foulkes estimate = -16.20072663 Ry estimated scf accuracy < 0.01230062 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-05, avg # of iterations = 2.4 total cpu time spent up to now is 4.4 secs total energy = -16.20003710 Ry Harris-Foulkes estimate = -16.20097537 Ry estimated scf accuracy < 0.00370115 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-05, avg # of iterations = 1.3 total cpu time spent up to now is 5.0 secs total energy = -16.20041731 Ry Harris-Foulkes estimate = -16.20046636 Ry estimated scf accuracy < 0.00025777 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 5.5 total cpu time spent up to now is 6.2 secs total energy = -16.20056201 Ry Harris-Foulkes estimate = -16.20056273 Ry estimated scf accuracy < 0.00000841 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-08, avg # of iterations = 3.5 total cpu time spent up to now is 7.1 secs total energy = -16.20056343 Ry Harris-Foulkes estimate = -16.20056353 Ry estimated scf accuracy < 0.00000177 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 3.7 total cpu time spent up to now is 8.0 secs total energy = -16.20056382 Ry Harris-Foulkes estimate = -16.20056399 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 2.8 total cpu time spent up to now is 8.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11377 PWs) bands (ev): -11.5584 -11.5584 -11.2291 -11.2291 -11.1850 -11.1850 -10.8879 -10.8879 -4.2423 -4.2423 -3.8299 -3.8299 -3.6686 -3.6686 -3.4184 -3.4184 -3.3968 -3.3968 -3.2000 -3.2000 -2.9207 -2.9206 -2.8745 -2.8743 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 1.0000 1.0000 0.0008 0.0008 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2527 ( 11341 PWs) bands (ev): -11.4816 -11.4816 -11.3174 -11.3174 -11.1152 -11.1152 -10.9670 -10.9670 -4.0087 -4.0087 -3.7313 -3.7313 -3.5156 -3.5156 -3.4486 -3.4486 -3.3632 -3.3632 -3.2119 -3.2119 -3.1272 -3.1272 -2.9729 -2.9729 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 0.5179 0.5179 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2718-0.0000 ( 11357 PWs) bands (ev): -11.4987 -11.4987 -11.3591 -11.3591 -11.0654 -11.0654 -10.9419 -10.9419 -4.1089 -4.1089 -3.7968 -3.7968 -3.6989 -3.6989 -3.4616 -3.4616 -3.4232 -3.4232 -3.2336 -3.2336 -3.1869 -3.1869 -3.0185 -3.0185 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 1.0000 1.0000 0.0199 0.0199 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2718 0.2527 ( 11331 PWs) bands (ev): -11.4357 -11.4357 -11.3499 -11.3499 -11.0891 -11.0891 -11.0114 -11.0114 -3.9276 -3.9276 -3.6923 -3.6923 -3.6086 -3.6086 -3.4376 -3.4376 -3.2496 -3.2496 -3.2428 -3.2428 -3.1085 -3.1085 -3.1027 -3.1027 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 0.9990 0.9990 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 11364 PWs) bands (ev): -11.5003 -11.5003 -11.2351 -11.2351 -11.1765 -11.1765 -10.9346 -10.9346 -4.1383 -4.1383 -3.9577 -3.9577 -3.6745 -3.6745 -3.5216 -3.5216 -3.5037 -3.5037 -3.4360 -3.4360 -3.0522 -3.0522 -2.8673 -2.8673 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 1.0000 1.0000 0.6249 0.6249 0.3087 0.3087 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2527 ( 11340 PWs) bands (ev): -11.4247 -11.4247 -11.2633 -11.2633 -11.1646 -11.1646 -11.0147 -11.0147 -3.9020 -3.9020 -3.8552 -3.8552 -3.6219 -3.6219 -3.4418 -3.4418 -3.3854 -3.3854 -3.3374 -3.3374 -3.3335 -3.3335 -3.0492 -3.0492 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 0.9996 0.9996 0.0047 0.0047 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2718-0.0000 ( 11339 PWs) bands (ev): -11.4524 -11.4524 -11.3392 -11.3392 -11.0782 -11.0782 -10.9766 -10.9766 -4.0464 -4.0464 -4.0299 -4.0299 -3.8486 -3.8486 -3.7831 -3.7831 -3.4682 -3.4682 -3.3241 -3.3241 -3.0892 -3.0892 -2.8291 -2.8291 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 1.0000 1.0000 1.0000 1.0000 0.0319 0.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2718 0.2527 ( 11334 PWs) bands (ev): -11.3870 -11.3870 -11.3085 -11.3085 -11.1222 -11.1222 -11.0494 -11.0494 -4.0240 -4.0240 -3.8672 -3.8672 -3.6753 -3.6753 -3.5870 -3.5870 -3.4701 -3.4701 -3.4546 -3.4546 -3.0143 -3.0143 -2.9507 -2.9507 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 1.0000 1.0000 0.9951 0.9951 0.0365 0.0365 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11304 PWs) bands (ev): -11.3637 -11.3637 -11.3637 -11.3637 -11.0527 -11.0527 -11.0527 -11.0527 -3.9185 -3.9185 -3.9185 -3.9185 -3.8885 -3.8885 -3.8885 -3.8885 -3.4975 -3.4975 -3.4975 -3.4975 -3.0395 -3.0395 -3.0395 -3.0395 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 1.0000 1.0000 1.0000 1.0000 0.2206 0.2206 0.2206 0.2206 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2527 ( 11360 PWs) bands (ev): -11.2909 -11.2909 -11.2909 -11.2909 -11.1358 -11.1358 -11.1358 -11.1358 -3.8181 -3.8181 -3.8181 -3.8181 -3.6655 -3.6655 -3.6655 -3.6655 -3.5625 -3.5625 -3.5625 -3.5625 -3.0704 -3.0704 -3.0704 -3.0704 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 1.0000 1.0000 1.0000 1.0000 0.9711 0.9711 0.9711 0.9711 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2718 0.0000 ( 11356 PWs) bands (ev): -11.3615 -11.3615 -11.3615 -11.3615 -11.0525 -11.0525 -11.0525 -11.0525 -4.1403 -4.1403 -4.1403 -4.1403 -3.8667 -3.8667 -3.8667 -3.8667 -3.5800 -3.5800 -3.5800 -3.5800 -2.7947 -2.7947 -2.7947 -2.7947 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 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2718 0.2527 ( 11334 PWs) bands (ev): -11.2891 -11.2891 -11.2891 -11.2891 -11.1350 -11.1350 -11.1350 -11.1350 -4.0560 -4.0560 -4.0560 -4.0560 -3.7709 -3.7709 -3.7709 -3.7709 -3.5233 -3.5233 -3.5233 -3.5233 -2.9305 -2.9305 -2.9305 -2.9305 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 1.0000 1.0000 1.0000 1.0000 0.6544 0.6544 0.6544 0.6544 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -3.5147 ev ! total energy = -16.20056391 Ry Harris-Foulkes estimate = -16.20056391 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -10.10436767 Ry hartree contribution = 6.31573829 Ry xc contribution = -8.82847843 Ry ewald contribution = -3.58267443 Ry smearing contrib. (-TS) = -0.00078167 Ry convergence has been achieved in 9 iterations Writing output data file H2.save init_run : 0.51s CPU 0.56s WALL ( 1 calls) electrons : 7.84s CPU 8.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.34s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 6.76s CPU 6.90s WALL ( 10 calls) sum_band : 0.97s CPU 1.01s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.00s CPU 0.01s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 252 calls) cegterg : 6.71s CPU 6.82s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 120 calls) addusdens : 0.00s CPU 0.01s WALL ( 10 calls) Called by *egterg: h_psi : 4.73s CPU 4.83s WALL ( 461 calls) s_psi : 0.01s CPU 0.03s WALL ( 461 calls) g_psi : 0.01s CPU 0.01s WALL ( 329 calls) cdiaghg : 1.73s CPU 1.72s WALL ( 437 calls) cegterg:over : 0.16s CPU 0.17s WALL ( 329 calls) cegterg:upda : 0.13s CPU 0.15s WALL ( 329 calls) cegterg:last : 0.08s CPU 0.06s WALL ( 121 calls) cdiaghg:chol : 0.12s CPU 0.09s WALL ( 437 calls) cdiaghg:inve : 0.02s CPU 0.02s WALL ( 437 calls) cdiaghg:para : 0.10s CPU 0.11s WALL ( 874 calls) Called by h_psi: h_psi:vloc : 4.62s CPU 4.72s WALL ( 461 calls) h_psi:vnl : 0.11s CPU 0.11s WALL ( 461 calls) add_vuspsi : 0.04s CPU 0.03s WALL ( 461 calls) General routines calbec : 0.08s CPU 0.10s WALL ( 581 calls) fft : 0.08s CPU 0.09s WALL ( 303 calls) ffts : 0.03s CPU 0.02s WALL ( 80 calls) fftw : 5.40s CPU 5.45s WALL ( 35812 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 3.77s CPU 3.80s WALL ( 36195 calls) PWSCF : 9.18s CPU 9.77s WALL This run was terminated on: 0:39:29 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=