Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:53 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 63 17 3549 2635 379 Max 78 64 18 3554 2652 386 Sum 2807 2303 641 127887 95217 13757 bravais-lattice index = 14 lattice parameter (alat) = 11.7781 a.u. unit-cell volume = 2258.4499 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 11.778095 celldm(2)= 1.133137 celldm(3)= 1.219841 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 1.133137 0.000000 ) a(3) = ( 0.000000 0.000000 1.219841 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.882506 -0.000000 ) b(3) = ( 0.000000 0.000000 0.819779 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 As 5.00 74.92160 As( 1.00) Cl 7.00 35.45300 Cl( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6099203 ) 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 ) ( 0.5665683 ) ( 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 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5665683 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6099203 ) 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6099203 ) 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 ) ( -0.5665683 ) ( 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5665683 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6099203 ) 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 0.2732598), wk = 0.0555556 k( 3) = ( 0.0000000 0.2941687 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2941687 0.2732598), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2732598), wk = 0.1111111 k( 7) = ( 0.2500000 0.2941687 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2941687 0.2732598), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2732598), wk = 0.0555556 k( 11) = ( -0.5000000 0.2941687 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2941687 0.2732598), 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: 127887 G-vectors FFT dimensions: ( 60, 64, 72) Smooth grid: 95217 G-vectors FFT dimensions: ( 54, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 688, 96) NL pseudopotentials 1.93 Mb ( 344, 368) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.03 Mb ( 3554) G-vector shells 0.01 Mb ( 1816) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.03 Mb ( 688, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.08 Mb ( 368, 2, 96) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.99948, renormalised to 80.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 43.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 1.6 total cpu time spent up to now is 14.9 secs total energy = -387.04034656 Ry Harris-Foulkes estimate = -387.48843791 Ry estimated scf accuracy < 0.62558116 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.3 secs total energy = -387.12644626 Ry Harris-Foulkes estimate = -387.45338849 Ry estimated scf accuracy < 0.64652385 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.8 secs total energy = -387.28046271 Ry Harris-Foulkes estimate = -387.29033771 Ry estimated scf accuracy < 0.02200556 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-05, avg # of iterations = 2.2 total cpu time spent up to now is 32.9 secs total energy = -387.28528251 Ry Harris-Foulkes estimate = -387.28564617 Ry estimated scf accuracy < 0.00089001 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.7 total cpu time spent up to now is 39.5 secs total energy = -387.28547715 Ry Harris-Foulkes estimate = -387.28565769 Ry estimated scf accuracy < 0.00035641 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 44.9 secs total energy = -387.28556293 Ry Harris-Foulkes estimate = -387.28557740 Ry estimated scf accuracy < 0.00003226 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 2.0 total cpu time spent up to now is 50.4 secs total energy = -387.28557029 Ry Harris-Foulkes estimate = -387.28557176 Ry estimated scf accuracy < 0.00000310 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 56.0 secs total energy = -387.28557114 Ry Harris-Foulkes estimate = -387.28557120 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 61.8 secs total energy = -387.28557119 Ry Harris-Foulkes estimate = -387.28557120 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 2.0 total cpu time spent up to now is 67.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11923 PWs) bands (ev): -15.6920 -15.6920 -15.6005 -15.6005 -13.6175 -13.6175 -13.6031 -13.6031 -13.5857 -13.5857 -13.5553 -13.5553 -12.8558 -12.8558 -12.7974 -12.7974 -12.5107 -12.5107 -12.3654 -12.3654 -8.6408 -8.6408 -8.3924 -8.3924 -4.4154 -4.4154 -4.3569 -4.3569 -3.9408 -3.9408 -3.8955 -3.8955 -3.6143 -3.6143 -3.5229 -3.5229 -1.7566 -1.7566 -1.5339 -1.5339 -1.5100 -1.5100 -1.4396 -1.4396 -1.3509 -1.3509 -1.3135 -1.3135 -1.2068 -1.2068 -1.0860 -1.0860 -1.0413 -1.0413 -1.0401 -1.0401 -0.5789 -0.5789 -0.5552 -0.5552 -0.5175 -0.5175 0.0427 0.0427 0.0487 0.0487 0.1968 0.1968 0.1990 0.1990 0.2603 0.2603 0.6080 0.6080 0.6676 0.6676 0.7356 0.7356 0.7599 0.7599 2.4351 2.4351 2.6879 2.6879 5.8853 5.8853 5.8944 5.8944 6.1792 6.1792 6.3750 6.3750 7.6439 7.6441 7.9034 7.9034 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2733 ( 11903 PWs) bands (ev): -15.6613 -15.6613 -15.6149 -15.6149 -13.6135 -13.6135 -13.6059 -13.6059 -13.5789 -13.5789 -13.5633 -13.5633 -12.9795 -12.9795 -12.9394 -12.9394 -12.3484 -12.3484 -12.2874 -12.2874 -8.4766 -8.4766 -8.3507 -8.3507 -4.4098 -4.4098 -4.3805 -4.3805 -4.0815 -4.0815 -4.0575 -4.0575 -3.9192 -3.9192 -3.8972 -3.8972 -1.7841 -1.7841 -1.6816 -1.6816 -1.6620 -1.6620 -1.6353 -1.6353 -1.0221 -1.0221 -0.9595 -0.9595 -0.9291 -0.9291 -0.9174 -0.9174 -0.7835 -0.7835 -0.6166 -0.6166 -0.5743 -0.5743 -0.5618 -0.5618 -0.3935 -0.3935 -0.1494 -0.1494 0.1179 0.1179 0.1337 0.1337 0.2256 0.2256 0.2574 0.2574 0.5522 0.5522 0.5971 0.5971 0.6526 0.6526 0.6624 0.6624 2.8685 2.8685 3.0064 3.0064 5.9190 5.9190 5.9332 5.9332 6.2572 6.2572 6.3519 6.3519 6.6579 6.6579 6.7927 6.7927 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2942-0.0000 ( 11899 PWs) bands (ev): -15.6576 -15.6576 -15.6109 -15.6109 -13.6634 -13.6634 -13.6395 -13.6395 -13.5815 -13.5815 -13.5720 -13.5720 -12.8413 -12.8413 -12.8121 -12.8121 -12.4512 -12.4512 -12.3820 -12.3820 -8.5072 -8.5072 -8.3819 -8.3819 -4.3865 -4.3865 -4.2560 -4.2560 -4.1452 -4.1452 -4.0470 -4.0470 -3.5891 -3.5891 -3.5432 -3.5432 -1.7470 -1.7470 -1.5449 -1.5449 -1.5051 -1.5051 -1.4471 -1.4471 -1.4403 -1.4403 -1.3215 -1.3215 -1.1293 -1.1293 -1.0894 -1.0894 -0.9809 -0.9809 -0.9283 -0.9283 -0.7624 -0.7624 -0.7414 -0.7414 -0.1912 -0.1912 -0.0082 -0.0082 0.0301 0.0301 0.0845 0.0845 0.1019 0.1019 0.1333 0.1333 0.5412 0.5412 0.6320 0.6320 0.7782 0.7782 0.7871 0.7871 2.8077 2.8077 2.9429 2.9429 5.8811 5.8811 5.9723 5.9723 6.2576 6.2576 6.3522 6.3522 7.7473 7.7473 7.8920 7.8920 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2942 0.2733 ( 11895 PWs) bands (ev): -15.6371 -15.6371 -15.6133 -15.6133 -13.6613 -13.6613 -13.6476 -13.6476 -13.5812 -13.5812 -13.5731 -13.5731 -12.9634 -12.9634 -12.9445 -12.9445 -12.3124 -12.3124 -12.2827 -12.2827 -8.3726 -8.3726 -8.3089 -8.3089 -4.3694 -4.3694 -4.2935 -4.2935 -4.1481 -4.1481 -4.0888 -4.0888 -4.0571 -4.0571 -4.0277 -4.0277 -1.7321 -1.7321 -1.6304 -1.6304 -1.6087 -1.6087 -1.5829 -1.5829 -1.2217 -1.2217 -1.0739 -1.0739 -0.9405 -0.9405 -0.9178 -0.9178 -0.8622 -0.8622 -0.8237 -0.8237 -0.5116 -0.5116 -0.4683 -0.4683 -0.2670 -0.2670 -0.1962 -0.1962 0.1120 0.1120 0.1379 0.1379 0.2395 0.2395 0.2765 0.2765 0.5179 0.5179 0.5652 0.5652 0.6395 0.6395 0.6600 0.6600 3.1707 3.1707 3.2490 3.2490 5.9087 5.9087 6.0041 6.0041 6.2781 6.2781 6.3689 6.3689 6.7819 6.7819 6.8371 6.8371 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 11891 PWs) bands (ev): -15.6617 -15.6617 -15.5913 -15.5913 -13.6829 -13.6829 -13.6517 -13.6517 -13.5859 -13.5859 -13.5566 -13.5566 -12.8529 -12.8529 -12.7997 -12.7997 -12.4686 -12.4686 -12.3675 -12.3675 -8.5774 -8.5774 -8.3958 -8.3958 -4.3099 -4.3099 -4.2304 -4.2304 -4.0122 -4.0122 -3.8986 -3.8986 -3.5980 -3.5980 -3.5243 -3.5243 -1.7785 -1.7785 -1.6858 -1.6858 -1.6325 -1.6325 -1.4235 -1.4235 -1.3472 -1.3472 -1.2982 -1.2982 -1.2516 -1.2516 -1.2289 -1.2289 -1.1391 -1.1391 -1.0784 -1.0784 -0.4301 -0.4301 -0.3643 -0.3643 -0.3218 -0.3218 -0.0769 -0.0769 0.0434 0.0434 0.1280 0.1280 0.1635 0.1635 0.2558 0.2558 0.5930 0.5930 0.6420 0.6420 0.7664 0.7664 0.8223 0.8223 2.4620 2.4620 2.6339 2.6339 5.7753 5.7753 5.8536 5.8536 5.9882 5.9882 6.3001 6.3001 7.6618 7.6618 7.8909 7.8909 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2733 ( 11896 PWs) bands (ev): -15.6357 -15.6357 -15.6000 -15.6000 -13.6760 -13.6760 -13.6605 -13.6605 -13.5786 -13.5786 -13.5639 -13.5639 -12.9725 -12.9725 -12.9414 -12.9414 -12.3199 -12.3199 -12.2769 -12.2769 -8.4299 -8.4299 -8.3374 -8.3374 -4.3005 -4.3005 -4.2594 -4.2594 -4.0811 -4.0811 -4.0582 -4.0582 -3.9745 -3.9745 -3.9200 -3.9200 -1.7579 -1.7579 -1.7276 -1.7276 -1.6481 -1.6481 -1.6129 -1.6129 -1.3450 -1.3450 -1.1999 -1.1999 -1.0463 -1.0463 -0.9571 -0.9571 -0.7157 -0.7157 -0.6286 -0.6286 -0.4082 -0.4082 -0.3739 -0.3739 -0.3344 -0.3344 -0.1711 -0.1711 0.1449 0.1449 0.1562 0.1562 0.2229 0.2229 0.2433 0.2433 0.5204 0.5204 0.6076 0.6076 0.6486 0.6486 0.7117 0.7117 2.8606 2.8606 2.9698 2.9698 5.8293 5.8293 5.8741 5.8741 6.0897 6.0897 6.2488 6.2488 6.6922 6.6922 6.7876 6.7876 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2942-0.0000 ( 11906 PWs) bands (ev): -15.6322 -15.6322 -15.5963 -15.5963 -13.6849 -13.6849 -13.6491 -13.6491 -13.6325 -13.6325 -13.6048 -13.6048 -12.8396 -12.8396 -12.8130 -12.8130 -12.4219 -12.4219 -12.3738 -12.3738 -8.4556 -8.4556 -8.3637 -8.3637 -4.3258 -4.3258 -4.2241 -4.2241 -4.0952 -4.0952 -4.0178 -4.0178 -3.5761 -3.5761 -3.5391 -3.5391 -1.8814 -1.8814 -1.7472 -1.7472 -1.5906 -1.5906 -1.4417 -1.4417 -1.3757 -1.3757 -1.2596 -1.2596 -1.2402 -1.2402 -1.2085 -1.2085 -1.0425 -1.0425 -0.9348 -0.9348 -0.6482 -0.6482 -0.5964 -0.5964 -0.1213 -0.1213 -0.0359 -0.0359 0.0226 0.0226 0.0858 0.0858 0.1153 0.1153 0.1595 0.1595 0.5656 0.5656 0.6312 0.6312 0.7536 0.7536 0.8118 0.8118 2.7771 2.7771 2.8826 2.8826 5.7677 5.7677 5.8506 5.8506 6.2269 6.2269 6.3564 6.3564 7.7699 7.7699 7.9001 7.9001 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2942 0.2733 ( 11890 PWs) bands (ev): -15.6141 -15.6141 -15.5958 -15.5958 -13.6775 -13.6775 -13.6564 -13.6564 -13.6297 -13.6297 -13.6118 -13.6118 -12.9632 -12.9632 -12.9482 -12.9482 -12.2879 -12.2879 -12.2671 -12.2671 -8.3288 -8.3288 -8.2817 -8.2817 -4.3329 -4.3329 -4.2721 -4.2721 -4.1155 -4.1155 -4.0778 -4.0778 -4.0130 -4.0130 -3.9885 -3.9885 -1.8284 -1.8284 -1.7144 -1.7144 -1.6362 -1.6362 -1.5658 -1.5658 -1.3840 -1.3840 -1.2842 -1.2842 -1.0927 -1.0927 -1.0372 -1.0372 -0.6532 -0.6532 -0.5812 -0.5812 -0.5012 -0.5012 -0.4777 -0.4777 -0.1907 -0.1907 -0.1251 -0.1251 0.1306 0.1306 0.1667 0.1667 0.2166 0.2166 0.2529 0.2529 0.5150 0.5150 0.5497 0.5497 0.6372 0.6372 0.6779 0.6779 3.1331 3.1331 3.1995 3.1995 5.8058 5.8058 5.8814 5.8814 6.2688 6.2688 6.3570 6.3570 6.8046 6.8046 6.8475 6.8475 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11922 PWs) bands (ev): -15.6229 -15.6229 -15.5892 -15.5892 -13.7440 -13.7440 -13.7041 -13.7041 -13.5836 -13.5836 -13.5579 -13.5579 -12.8498 -12.8498 -12.8022 -12.8022 -12.4003 -12.4003 -12.3998 -12.3998 -8.4725 -8.4725 -8.4423 -8.4423 -4.1803 -4.1803 -4.0925 -4.0925 -4.0636 -4.0636 -3.9141 -3.9141 -3.5787 -3.5787 -3.5279 -3.5279 -1.9100 -1.9100 -1.7108 -1.7108 -1.5364 -1.5364 -1.5221 -1.5221 -1.4825 -1.4825 -1.4347 -1.4347 -1.3979 -1.3979 -1.3378 -1.3378 -1.1825 -1.1825 -0.9725 -0.9725 -0.2622 -0.2622 -0.1916 -0.1916 -0.1475 -0.1475 -0.1043 -0.1043 0.0437 0.0437 0.0685 0.0685 0.1043 0.1043 0.2437 0.2437 0.5768 0.5768 0.6265 0.6265 0.7979 0.7979 0.8614 0.8614 2.4043 2.4043 2.6204 2.6204 5.6790 5.6790 5.8172 5.8172 5.8324 5.8324 6.1788 6.1788 7.6982 7.6982 7.8714 7.8714 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2733 ( 11912 PWs) bands (ev): -15.6052 -15.6052 -15.5881 -15.5881 -13.7361 -13.7361 -13.7163 -13.7163 -13.5772 -13.5772 -13.5643 -13.5643 -12.9654 -12.9654 -12.9443 -12.9443 -12.2820 -12.2820 -12.2789 -12.2789 -8.3634 -8.3634 -8.3455 -8.3455 -4.1915 -4.1915 -4.1412 -4.1412 -4.0558 -4.0558 -4.0467 -4.0467 -4.0103 -4.0103 -3.9474 -3.9474 -1.8095 -1.8095 -1.6700 -1.6700 -1.6523 -1.6523 -1.6111 -1.6111 -1.5532 -1.5532 -1.5372 -1.5372 -1.1097 -1.1097 -1.0001 -1.0001 -0.7839 -0.7839 -0.5458 -0.5458 -0.2953 -0.2953 -0.2413 -0.2413 -0.2086 -0.2086 -0.1332 -0.1332 0.0980 0.0980 0.1829 0.1829 0.2229 0.2229 0.2439 0.2439 0.5067 0.5067 0.5935 0.5935 0.6726 0.6726 0.7366 0.7366 2.8078 2.8078 2.9526 2.9526 5.7536 5.7536 5.8337 5.8337 5.9351 5.9351 6.1199 6.1199 6.7573 6.7573 6.7678 6.7678 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2942 0.0000 ( 11900 PWs) bands (ev): -15.6020 -15.6020 -15.5848 -15.5848 -13.7321 -13.7321 -13.6906 -13.6906 -13.6474 -13.6474 -13.6134 -13.6134 -12.8378 -12.8378 -12.8140 -12.8140 -12.3812 -12.3812 -12.3808 -12.3808 -8.3840 -8.3840 -8.3666 -8.3666 -4.2811 -4.2811 -4.2425 -4.2425 -3.9857 -3.9857 -3.9447 -3.9447 -3.5614 -3.5614 -3.5358 -3.5358 -1.9826 -1.9826 -1.8510 -1.8510 -1.6575 -1.6575 -1.5287 -1.5287 -1.4900 -1.4900 -1.3682 -1.3682 -1.2637 -1.2637 -1.2159 -1.2159 -1.1485 -1.1485 -0.9177 -0.9177 -0.3907 -0.3907 -0.3612 -0.3612 -0.1132 -0.1132 -0.0740 -0.0740 -0.0088 -0.0088 0.0517 0.0517 0.1387 0.1387 0.1585 0.1585 0.5723 0.5723 0.6130 0.6130 0.7781 0.7781 0.8141 0.8141 2.7314 2.7314 2.8489 2.8489 5.6584 5.6584 5.7460 5.7460 6.2457 6.2457 6.3077 6.3077 7.8051 7.8051 7.8966 7.8966 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2942 0.2733 ( 11896 PWs) bands (ev): -15.5883 -15.5883 -15.5796 -15.5796 -13.7213 -13.7213 -13.6988 -13.6988 -13.6420 -13.6420 -13.6229 -13.6229 -12.9629 -12.9629 -12.9524 -12.9524 -12.2598 -12.2598 -12.2585 -12.2585 -8.2754 -8.2754 -8.2651 -8.2651 -4.3256 -4.3256 -4.2962 -4.2962 -4.0371 -4.0371 -4.0236 -4.0236 -3.9624 -3.9624 -3.9319 -3.9319 -1.8990 -1.8990 -1.8070 -1.8070 -1.6935 -1.6935 -1.6330 -1.6330 -1.4790 -1.4790 -1.4371 -1.4371 -1.1814 -1.1814 -1.1397 -1.1397 -0.6212 -0.6212 -0.4776 -0.4776 -0.3749 -0.3749 -0.3527 -0.3527 -0.1050 -0.1050 -0.0627 -0.0627 0.1203 0.1203 0.1492 0.1492 0.1971 0.1971 0.2229 0.2229 0.5040 0.5040 0.5324 0.5324 0.6514 0.6514 0.6888 0.6888 3.0879 3.0879 3.1675 3.1675 5.7110 5.7110 5.7759 5.7759 6.2696 6.2696 6.3267 6.3267 6.8256 6.8256 6.8451 6.8451 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.0182 ev ! total energy = -387.28557120 Ry Harris-Foulkes estimate = -387.28557120 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -87.94439355 Ry hartree contribution = 74.47874932 Ry xc contribution = -131.26572417 Ry ewald contribution = -242.55420280 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AsCl5.save init_run : 2.48s CPU 2.59s WALL ( 1 calls) electrons : 60.68s CPU 63.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 1.51s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 50.60s CPU 52.55s WALL ( 11 calls) sum_band : 8.48s CPU 8.84s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.06s WALL ( 11 calls) newd : 1.48s CPU 1.85s WALL ( 11 calls) mix_rho : 0.07s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.31s WALL ( 276 calls) cegterg : 45.75s CPU 47.60s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.59s CPU 1.58s WALL ( 132 calls) addusdens : 0.50s CPU 0.81s WALL ( 11 calls) Called by *egterg: h_psi : 31.26s CPU 31.71s WALL ( 431 calls) s_psi : 4.91s CPU 4.86s WALL ( 431 calls) g_psi : 0.09s CPU 0.09s WALL ( 287 calls) cdiaghg : 5.04s CPU 5.10s WALL ( 407 calls) cegterg:over : 2.10s CPU 2.14s WALL ( 287 calls) cegterg:upda : 1.61s CPU 1.61s WALL ( 287 calls) cegterg:last : 0.70s CPU 0.72s WALL ( 132 calls) cdiaghg:chol : 0.29s CPU 0.30s WALL ( 407 calls) cdiaghg:inve : 0.19s CPU 0.22s WALL ( 407 calls) cdiaghg:para : 0.35s CPU 0.38s WALL ( 814 calls) Called by h_psi: h_psi:vloc : 23.54s CPU 23.79s WALL ( 431 calls) h_psi:vnl : 7.63s CPU 7.81s WALL ( 431 calls) add_vuspsi : 4.06s CPU 4.17s WALL ( 431 calls) General routines calbec : 4.94s CPU 5.01s WALL ( 563 calls) fft : 0.14s CPU 0.16s WALL ( 335 calls) ffts : 0.06s CPU 0.04s WALL ( 88 calls) fftw : 26.56s CPU 26.81s WALL ( 159292 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 9.19s CPU 9.32s WALL ( 159715 calls) PWSCF : 1m 6.31s CPU 1m12.22s WALL This run was terminated on: 19:36: 6 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=