Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:59:30 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 41 24 7 2401 1101 165 Max 42 25 8 2410 1127 173 Sum 2969 1779 509 173051 80221 12077 bravais-lattice index = 14 lattice parameter (alat) = 7.2471 a.u. unit-cell volume = 1417.2158 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 7.247099 celldm(2)= 1.899609 celldm(3)= 1.960104 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 1.899609 0.000000 ) a(3) = ( 0.000000 0.000000 1.960104 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.526424 -0.000000 ) b(3) = ( 0.000000 0.000000 0.510177 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 W 14.00 183.84000 W( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9498044 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9800522 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9498044 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9800522 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9498044 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9800522 ) 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 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9498044 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9800522 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1700590), wk = 0.0370370 k( 3) = ( 0.0000000 0.1754747 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1754747 0.1700590), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1700590), wk = 0.0740741 k( 7) = ( 0.1666667 0.1754747 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1754747 0.1700590), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1700590), wk = 0.0740741 k( 11) = ( 0.3333333 0.1754747 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1754747 0.1700590), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1700590), wk = 0.0370370 k( 15) = ( -0.5000000 0.1754747 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1754747 0.1700590), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 173051 G-vectors FFT dimensions: ( 45, 90, 90) Smooth grid: 80221 G-vectors FFT dimensions: ( 36, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 310, 68) NL pseudopotentials 0.32 Mb ( 155, 136) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2403) G-vector shells 0.01 Mb ( 1222) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 310, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.28 Mb ( 136, 2, 68) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 55.99772, renormalised to 56.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 26.5 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 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 = 3.64E-04, avg # of iterations = 1.6 total cpu time spent up to now is 10.3 secs total energy = -630.87649075 Ry Harris-Foulkes estimate = -631.00936790 Ry estimated scf accuracy < 0.22970615 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 3.4 total cpu time spent up to now is 15.8 secs total energy = -630.92175548 Ry Harris-Foulkes estimate = -631.01009664 Ry estimated scf accuracy < 0.16961985 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 2.6 total cpu time spent up to now is 20.0 secs total energy = -630.95934749 Ry Harris-Foulkes estimate = -630.95919229 Ry estimated scf accuracy < 0.00157129 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 6.6 total cpu time spent up to now is 28.1 secs total energy = -630.96085683 Ry Harris-Foulkes estimate = -630.96094712 Ry estimated scf accuracy < 0.00024798 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-07, avg # of iterations = 2.2 total cpu time spent up to now is 31.7 secs total energy = -630.96088314 Ry Harris-Foulkes estimate = -630.96088834 Ry estimated scf accuracy < 0.00002686 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-08, avg # of iterations = 4.6 total cpu time spent up to now is 36.8 secs total energy = -630.96087069 Ry Harris-Foulkes estimate = -630.96089193 Ry estimated scf accuracy < 0.00001418 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 1.1 total cpu time spent up to now is 40.0 secs total energy = -630.96072299 Ry Harris-Foulkes estimate = -630.96087108 Ry estimated scf accuracy < 0.00001276 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 2.9 total cpu time spent up to now is 44.3 secs total energy = -630.96080765 Ry Harris-Foulkes estimate = -630.96073306 Ry estimated scf accuracy < 0.00000391 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-09, avg # of iterations = 3.0 total cpu time spent up to now is 48.8 secs total energy = -630.96084346 Ry Harris-Foulkes estimate = -630.96080960 Ry estimated scf accuracy < 0.00000102 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 4.7 total cpu time spent up to now is 54.8 secs total energy = -630.96087663 Ry Harris-Foulkes estimate = -630.96084478 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 2.6 total cpu time spent up to now is 58.8 secs total energy = -630.96088137 Ry Harris-Foulkes estimate = -630.96087666 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 64.3 secs total energy = -630.96087350 Ry Harris-Foulkes estimate = -630.96088175 Ry estimated scf accuracy < 0.00000042 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 4.1 total cpu time spent up to now is 70.2 secs total energy = -630.96087932 Ry Harris-Foulkes estimate = -630.96087439 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-11, avg # of iterations = 5.1 total cpu time spent up to now is 76.8 secs total energy = -630.96088260 Ry Harris-Foulkes estimate = -630.96087944 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 3.1 total cpu time spent up to now is 82.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10029 PWs) bands (ev): -70.5226 -70.5226 -70.5221 -70.5221 -70.5219 -70.5219 -70.5215 -70.5215 -41.8798 -41.8798 -41.8769 -41.8769 -41.8759 -41.8759 -41.8728 -41.8728 -32.0466 -32.0466 -32.0441 -32.0441 -32.0378 -32.0378 -32.0340 -32.0340 -32.0294 -32.0294 -32.0232 -32.0232 -32.0131 -32.0131 -32.0089 -32.0089 -0.0377 -0.0377 1.5299 1.5299 1.6543 1.6543 2.7251 2.7251 2.9066 2.9066 2.9486 2.9486 2.9659 2.9659 3.1033 3.1033 3.1213 3.1213 3.9656 3.9656 4.0226 4.0226 4.1331 4.1331 4.2795 4.2795 4.3057 4.3057 4.3771 4.3771 4.3807 4.3807 4.4953 4.4953 4.6463 4.6463 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 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 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 1.0000 1.0000 0.6390 0.6390 0.0262 0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1701 ( 10072 PWs) bands (ev): -70.5225 -70.5225 -70.5222 -70.5222 -70.5218 -70.5218 -70.5216 -70.5216 -41.8791 -41.8791 -41.8777 -41.8777 -41.8751 -41.8751 -41.8736 -41.8736 -32.0432 -32.0432 -32.0402 -32.0402 -32.0385 -32.0385 -32.0328 -32.0328 -32.0324 -32.0324 -32.0272 -32.0272 -32.0126 -32.0126 -32.0106 -32.0106 0.2783 0.2783 1.0434 1.0434 1.9885 1.9885 2.5614 2.5614 2.9822 2.9822 3.0592 3.0592 3.0644 3.0644 3.0984 3.0984 3.2425 3.2425 3.5094 3.5094 3.5980 3.5980 3.9590 3.9590 4.2106 4.2106 4.2351 4.2351 4.3427 4.3427 4.4544 4.4544 4.5097 4.5097 4.6167 4.6167 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7418 0.7418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1755-0.0000 ( 10019 PWs) bands (ev): -70.5224 -70.5224 -70.5221 -70.5221 -70.5220 -70.5220 -70.5216 -70.5216 -41.8788 -41.8788 -41.8768 -41.8768 -41.8759 -41.8759 -41.8738 -41.8738 -32.0451 -32.0451 -32.0439 -32.0439 -32.0328 -32.0328 -32.0316 -32.0316 -32.0286 -32.0286 -32.0225 -32.0225 -32.0185 -32.0185 -32.0143 -32.0143 0.3088 0.3088 1.1428 1.1428 1.8641 1.8641 2.4976 2.4976 2.9926 2.9926 3.0181 3.0181 3.0710 3.0710 3.0778 3.0778 3.2507 3.2507 3.4594 3.4594 3.5062 3.5062 4.0724 4.0724 4.2447 4.2447 4.3262 4.3262 4.3525 4.3525 4.4910 4.4910 4.6069 4.6069 4.6357 4.6357 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1755 0.1701 ( 10038 PWs) bands (ev): -70.5223 -70.5223 -70.5221 -70.5221 -70.5220 -70.5220 -70.5218 -70.5218 -41.8781 -41.8781 -41.8766 -41.8766 -41.8761 -41.8761 -41.8746 -41.8746 -32.0411 -32.0411 -32.0396 -32.0396 -32.0347 -32.0347 -32.0325 -32.0325 -32.0291 -32.0291 -32.0256 -32.0256 -32.0184 -32.0184 -32.0163 -32.0163 0.6286 0.6286 1.3928 1.3928 1.4703 1.4703 2.1631 2.1631 3.0548 3.0548 3.0918 3.0918 3.1470 3.1470 3.1739 3.1739 3.2046 3.2046 3.4920 3.4920 3.5025 3.5025 3.7524 3.7524 4.1579 4.1579 4.2356 4.2356 4.3515 4.3515 4.4147 4.4147 4.4828 4.4828 4.5674 4.5674 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 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 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 10049 PWs) bands (ev): -70.5225 -70.5225 -70.5220 -70.5220 -70.5218 -70.5218 -70.5214 -70.5214 -41.8804 -41.8804 -41.8776 -41.8776 -41.8764 -41.8764 -41.8735 -41.8735 -32.0473 -32.0473 -32.0464 -32.0464 -32.0392 -32.0392 -32.0377 -32.0377 -32.0333 -32.0333 -32.0247 -32.0247 -32.0144 -32.0144 -32.0091 -32.0091 0.2603 0.2603 1.8436 1.8436 1.9688 1.9688 2.9694 2.9694 2.9995 2.9995 3.0587 3.0587 3.1603 3.1603 3.2473 3.2473 3.2597 3.2597 3.5966 3.5966 3.5979 3.5979 3.8832 3.8832 4.1133 4.1133 4.2198 4.2198 4.2819 4.2819 4.5165 4.5165 4.5589 4.5590 4.6089 4.6089 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1701 ( 10055 PWs) bands (ev): -70.5224 -70.5224 -70.5222 -70.5222 -70.5217 -70.5217 -70.5215 -70.5215 -41.8797 -41.8797 -41.8783 -41.8783 -41.8757 -41.8757 -41.8742 -41.8742 -32.0442 -32.0442 -32.0425 -32.0425 -32.0402 -32.0402 -32.0360 -32.0360 -32.0355 -32.0355 -32.0290 -32.0290 -32.0136 -32.0136 -32.0111 -32.0111 0.5801 0.5801 1.3524 1.3524 2.3349 2.3349 2.9566 2.9566 3.0899 3.0899 3.1123 3.1123 3.1745 3.1745 3.1966 3.1966 3.3144 3.3144 3.4734 3.4734 3.5416 3.5416 3.7887 3.7887 4.0166 4.0166 4.0619 4.0619 4.2296 4.2296 4.3794 4.3794 4.4468 4.4468 4.5346 4.5346 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0400 0.0400 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1755-0.0000 ( 10027 PWs) bands (ev): -70.5223 -70.5223 -70.5220 -70.5220 -70.5219 -70.5219 -70.5215 -70.5215 -41.8794 -41.8794 -41.8775 -41.8775 -41.8765 -41.8765 -41.8745 -41.8745 -32.0466 -32.0466 -32.0458 -32.0458 -32.0359 -32.0359 -32.0348 -32.0348 -32.0314 -32.0314 -32.0233 -32.0233 -32.0199 -32.0199 -32.0144 -32.0144 0.6114 0.6114 1.4536 1.4536 2.1968 2.1968 2.8785 2.8785 3.0803 3.0803 3.1005 3.1005 3.1729 3.1729 3.1909 3.1909 3.3114 3.3114 3.4387 3.4387 3.5178 3.5178 3.7542 3.7542 4.0214 4.0214 4.1941 4.1941 4.2300 4.2300 4.4155 4.4155 4.5004 4.5004 4.5710 4.5710 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0285 0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1755 0.1701 ( 10033 PWs) bands (ev): -70.5222 -70.5222 -70.5220 -70.5220 -70.5219 -70.5219 -70.5217 -70.5217 -41.8787 -41.8787 -41.8772 -41.8772 -41.8767 -41.8767 -41.8752 -41.8752 -32.0430 -32.0430 -32.0419 -32.0419 -32.0373 -32.0373 -32.0361 -32.0361 -32.0309 -32.0309 -32.0266 -32.0266 -32.0195 -32.0195 -32.0168 -32.0168 0.9364 0.9364 1.7130 1.7130 1.7941 1.7941 2.5111 2.5111 3.1640 3.1640 3.1827 3.1827 3.2185 3.2185 3.2665 3.2665 3.3164 3.3164 3.4789 3.4789 3.5219 3.5219 3.6943 3.6943 4.0580 4.0580 4.1732 4.1732 4.2186 4.2186 4.3192 4.3192 4.4159 4.4159 4.4484 4.4484 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 10027 PWs) bands (ev): -70.5223 -70.5223 -70.5218 -70.5218 -70.5217 -70.5217 -70.5212 -70.5212 -41.8816 -41.8816 -41.8788 -41.8788 -41.8777 -41.8777 -41.8748 -41.8748 -32.0519 -32.0519 -32.0510 -32.0510 -32.0461 -32.0461 -32.0412 -32.0412 -32.0402 -32.0402 -32.0259 -32.0259 -32.0161 -32.0161 -32.0090 -32.0090 0.9799 0.9799 2.4329 2.4329 2.5401 2.5401 3.0479 3.0479 3.0515 3.0515 3.1158 3.1158 3.1246 3.1246 3.2968 3.2968 3.5104 3.5104 3.7030 3.7030 3.9369 3.9369 3.9600 3.9600 4.1862 4.1862 4.3298 4.3298 4.3411 4.3411 4.4184 4.4184 4.5143 4.5143 4.5329 4.5329 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 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 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 1.0000 1.0000 1.0000 1.0000 0.9360 0.9360 0.7276 0.7276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1701 ( 10037 PWs) bands (ev): -70.5222 -70.5222 -70.5220 -70.5220 -70.5215 -70.5215 -70.5213 -70.5213 -41.8809 -41.8809 -41.8795 -41.8795 -41.8770 -41.8770 -41.8755 -41.8755 -32.0493 -32.0493 -32.0483 -32.0483 -32.0466 -32.0466 -32.0434 -32.0434 -32.0376 -32.0376 -32.0302 -32.0302 -32.0149 -32.0149 -32.0114 -32.0114 1.3029 1.3029 2.0318 2.0318 2.8872 2.8872 3.1112 3.1112 3.1636 3.1636 3.1780 3.1780 3.2293 3.2293 3.3093 3.3093 3.4927 3.4927 3.6762 3.6762 3.8041 3.8041 3.8698 3.8698 4.0679 4.0679 4.0847 4.0847 4.2951 4.2951 4.3620 4.3620 4.4613 4.4614 4.5136 4.5136 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0010 0.0010 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1755-0.0000 ( 10009 PWs) bands (ev): -70.5221 -70.5221 -70.5218 -70.5218 -70.5217 -70.5217 -70.5214 -70.5214 -41.8806 -41.8806 -41.8787 -41.8787 -41.8778 -41.8778 -41.8757 -41.8757 -32.0517 -32.0517 -32.0507 -32.0507 -32.0439 -32.0439 -32.0420 -32.0420 -32.0340 -32.0340 -32.0236 -32.0236 -32.0215 -32.0215 -32.0142 -32.0142 1.3374 1.3374 2.1321 2.1321 2.7461 2.7461 3.1182 3.1182 3.1370 3.1370 3.1782 3.1782 3.2140 3.2140 3.2783 3.2783 3.4989 3.4989 3.6509 3.6509 3.7767 3.7767 3.8451 3.8451 4.0037 4.0037 4.1642 4.1642 4.2834 4.2834 4.4333 4.4333 4.4825 4.4825 4.5273 4.5273 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0976 0.0976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1755 0.1701 ( 10021 PWs) bands (ev): -70.5220 -70.5220 -70.5218 -70.5218 -70.5217 -70.5217 -70.5215 -70.5215 -41.8799 -41.8799 -41.8785 -41.8785 -41.8780 -41.8780 -41.8765 -41.8765 -32.0487 -32.0487 -32.0479 -32.0479 -32.0446 -32.0446 -32.0437 -32.0437 -32.0323 -32.0323 -32.0267 -32.0267 -32.0208 -32.0208 -32.0169 -32.0169 1.6668 1.6668 2.3832 2.3832 2.4688 2.4688 2.9842 2.9842 3.1918 3.1918 3.2541 3.2541 3.2997 3.2997 3.3976 3.3976 3.5247 3.5247 3.6367 3.6367 3.7035 3.7035 3.8448 3.8448 3.9730 3.9730 4.1244 4.1244 4.1966 4.1966 4.2731 4.2731 4.4251 4.4251 4.4758 4.4758 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5062 0.5062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 10038 PWs) bands (ev): -70.5222 -70.5222 -70.5218 -70.5218 -70.5216 -70.5216 -70.5211 -70.5211 -41.8822 -41.8822 -41.8794 -41.8794 -41.8783 -41.8783 -41.8754 -41.8754 -32.0550 -32.0550 -32.0540 -32.0540 -32.0500 -32.0500 -32.0454 -32.0454 -32.0403 -32.0403 -32.0261 -32.0261 -32.0167 -32.0167 -32.0088 -32.0088 1.4372 1.4372 2.6587 2.6587 2.7442 2.7442 2.9133 2.9133 2.9406 2.9406 3.1237 3.1237 3.1310 3.1310 3.1510 3.1510 3.5680 3.5680 3.9361 3.9361 4.0656 4.0656 4.1160 4.1160 4.1413 4.1413 4.2866 4.2866 4.4391 4.4391 4.4507 4.4507 4.9204 4.9204 5.2713 5.2716 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 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 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 1.0000 1.0000 0.9392 0.9392 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1701 ( 9996 PWs) bands (ev): -70.5221 -70.5221 -70.5219 -70.5219 -70.5214 -70.5214 -70.5212 -70.5212 -41.8815 -41.8815 -41.8801 -41.8801 -41.8776 -41.8776 -41.8761 -41.8761 -32.0526 -32.0526 -32.0518 -32.0518 -32.0503 -32.0503 -32.0472 -32.0472 -32.0375 -32.0375 -32.0302 -32.0302 -32.0152 -32.0152 -32.0113 -32.0113 1.7583 1.7583 2.4011 2.4011 2.9119 2.9119 2.9806 2.9806 3.0996 3.0996 3.1715 3.1715 3.2840 3.2840 3.2993 3.2993 3.4862 3.4862 3.6921 3.6921 3.7643 3.7643 3.9308 3.9308 4.1761 4.1761 4.2362 4.2362 4.3909 4.3909 4.6083 4.6083 4.6971 4.6971 4.7481 4.7481 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9581 0.9581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1755 0.0000 ( 10024 PWs) bands (ev): -70.5221 -70.5221 -70.5217 -70.5217 -70.5216 -70.5216 -70.5213 -70.5213 -41.8813 -41.8813 -41.8793 -41.8793 -41.8784 -41.8784 -41.8764 -41.8764 -32.0547 -32.0547 -32.0539 -32.0539 -32.0480 -32.0480 -32.0461 -32.0461 -32.0344 -32.0344 -32.0235 -32.0235 -32.0218 -32.0218 -32.0139 -32.0139 1.7978 1.7978 2.5021 2.5021 2.8277 2.8277 2.9962 2.9962 3.1061 3.1061 3.1283 3.1283 3.2015 3.2015 3.2801 3.2801 3.5017 3.5017 3.6860 3.6860 3.7690 3.7690 3.8914 3.8914 4.1730 4.1730 4.1954 4.1954 4.3810 4.3810 4.6817 4.6817 4.7971 4.7971 4.8485 4.8485 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1755 0.1701 ( 10026 PWs) bands (ev): -70.5219 -70.5219 -70.5217 -70.5217 -70.5216 -70.5216 -70.5214 -70.5214 -41.8805 -41.8805 -41.8791 -41.8791 -41.8786 -41.8786 -41.8771 -41.8771 -32.0521 -32.0521 -32.0515 -32.0515 -32.0486 -32.0486 -32.0476 -32.0476 -32.0323 -32.0323 -32.0265 -32.0265 -32.0210 -32.0210 -32.0167 -32.0167 2.1217 2.1217 2.6864 2.6864 2.7710 2.7710 3.1244 3.1244 3.1630 3.1630 3.2061 3.2061 3.2186 3.2186 3.3109 3.3109 3.4956 3.4956 3.6356 3.6356 3.6857 3.6857 3.8754 3.8754 3.9595 3.9595 4.1273 4.1273 4.2386 4.2386 4.4888 4.4888 4.5606 4.5606 4.7049 4.7049 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.7347 0.7347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9734 ev ! total energy = -630.96088272 Ry Harris-Foulkes estimate = -630.96088264 Ry estimated scf accuracy < 8.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -305.84931123 Ry hartree contribution = 147.89061390 Ry xc contribution = -157.94573207 Ry ewald contribution = -315.05590523 Ry smearing contrib. (-TS) = -0.00054808 Ry convergence has been achieved in 15 iterations Writing output data file W.save init_run : 1.95s CPU 2.10s WALL ( 1 calls) electrons : 77.52s CPU 78.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.71s CPU 1.77s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 66.92s CPU 67.78s WALL ( 16 calls) sum_band : 9.32s CPU 9.42s WALL ( 16 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.12s WALL ( 16 calls) newd : 0.99s CPU 1.02s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 528 calls) cegterg : 65.48s CPU 66.17s WALL ( 256 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.11s WALL ( 256 calls) addusdens : 0.56s CPU 0.58s WALL ( 16 calls) Called by *egterg: h_psi : 38.18s CPU 38.77s WALL ( 1113 calls) s_psi : 1.35s CPU 1.38s WALL ( 1113 calls) g_psi : 0.05s CPU 0.05s WALL ( 841 calls) cdiaghg : 21.10s CPU 21.11s WALL ( 1081 calls) cegterg:over : 2.54s CPU 2.61s WALL ( 841 calls) cegterg:upda : 1.48s CPU 1.53s WALL ( 841 calls) cegterg:last : 0.59s CPU 0.56s WALL ( 261 calls) cdiaghg:chol : 0.86s CPU 0.78s WALL ( 1081 calls) cdiaghg:inve : 0.54s CPU 0.56s WALL ( 1081 calls) cdiaghg:para : 1.42s CPU 1.39s WALL ( 2162 calls) Called by h_psi: h_psi:vloc : 34.89s CPU 35.46s WALL ( 1113 calls) h_psi:vnl : 3.19s CPU 3.21s WALL ( 1113 calls) add_vuspsi : 1.59s CPU 1.56s WALL ( 1113 calls) General routines calbec : 2.18s CPU 2.19s WALL ( 1369 calls) fft : 0.31s CPU 0.36s WALL ( 490 calls) ffts : 0.05s CPU 0.05s WALL ( 128 calls) fftw : 39.83s CPU 40.54s WALL ( 227156 calls) interpolate : 0.14s CPU 0.15s WALL ( 128 calls) Parallel routines fft_scatter : 30.50s CPU 31.14s WALL ( 227774 calls) PWSCF : 1m24.18s CPU 1m27.09s WALL This run was terminated on: 10: 0:57 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=