Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:30 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 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 19 19 5 709 709 109 Max 20 20 6 716 716 120 Sum 717 717 213 25665 25665 4153 bravais-lattice index = 14 lattice parameter (alat) = 6.7085 a.u. unit-cell volume = 536.6394 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 6.708527 celldm(2)= 1.000000 celldm(3)= 1.777465 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.777465 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.562599 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.5000000 ) ( 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 =( -0.5000000 ) ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1406498), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2812995), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1406498), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2812995), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1406498), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2812995), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1406498), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2812995), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1406498), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2812995), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1406498), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2812995), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1406498), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2812995), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1406498), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2812995), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1406498), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2812995), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1406498), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2812995), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 25665 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 206, 28) NL pseudopotentials 0.16 Mb ( 103, 100) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.01 Mb ( 712) G-vector shells 0.00 Mb ( 346) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 206, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.09 Mb ( 100, 2, 28) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 19.99561, renormalised to 20.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 17.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 2.6 total cpu time spent up to now is 4.0 secs total energy = -61.81024426 Ry Harris-Foulkes estimate = -61.88274058 Ry estimated scf accuracy < 0.11472835 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-04, avg # of iterations = 3.2 total cpu time spent up to now is 5.4 secs total energy = -61.83499340 Ry Harris-Foulkes estimate = -61.86699169 Ry estimated scf accuracy < 0.05858332 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 2.4 total cpu time spent up to now is 6.5 secs total energy = -61.84853793 Ry Harris-Foulkes estimate = -61.85279162 Ry estimated scf accuracy < 0.00886966 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-05, avg # of iterations = 4.4 total cpu time spent up to now is 8.0 secs total energy = -61.85120449 Ry Harris-Foulkes estimate = -61.85124405 Ry estimated scf accuracy < 0.00038888 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.94E-06, avg # of iterations = 9.9 total cpu time spent up to now is 10.3 secs total energy = -61.85130447 Ry Harris-Foulkes estimate = -61.85134643 Ry estimated scf accuracy < 0.00009185 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-07, avg # of iterations = 3.5 total cpu time spent up to now is 11.6 secs total energy = -61.85132538 Ry Harris-Foulkes estimate = -61.85132571 Ry estimated scf accuracy < 0.00000192 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-09, avg # of iterations = 5.1 total cpu time spent up to now is 13.4 secs total energy = -61.85132687 Ry Harris-Foulkes estimate = -61.85132744 Ry estimated scf accuracy < 0.00000140 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-09, avg # of iterations = 1.7 total cpu time spent up to now is 14.4 secs total energy = -61.85132690 Ry Harris-Foulkes estimate = -61.85132700 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-10, avg # of iterations = 4.1 total cpu time spent up to now is 15.9 secs total energy = -61.85132700 Ry Harris-Foulkes estimate = -61.85132702 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 1.9 total cpu time spent up to now is 16.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3219 PWs) bands (ev): -5.7778 -5.7778 -4.8439 -4.8439 2.9647 2.9647 5.5830 5.5830 5.6752 5.6752 5.8025 5.8025 6.3996 6.3996 6.4953 6.4953 6.6729 6.6729 7.9223 7.9223 8.7129 8.7129 9.9630 9.9630 10.0262 10.0262 10.1116 10.1116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1406 ( 3215 PWs) bands (ev): -5.7066 -5.7066 -4.9087 -4.9087 2.9813 2.9813 5.1285 5.1285 5.5242 5.5242 5.6141 5.6141 6.4701 6.4701 6.5713 6.5713 6.7523 6.7523 7.7951 7.7951 9.7257 9.7257 9.9945 9.9945 10.0256 10.0256 10.1012 10.1012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2813 ( 3210 PWs) bands (ev): -5.6198 -5.6198 -4.9894 -4.9894 3.0330 3.0330 4.5998 4.5998 5.4723 5.4723 5.5615 5.5615 6.5338 6.5338 6.6385 6.6385 6.8542 6.8542 7.6470 7.6470 9.9976 9.9976 10.0248 10.0248 10.1012 10.1012 10.5650 10.6721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3217 PWs) bands (ev): -5.6231 -5.6231 -4.7491 -4.7491 3.1380 3.1380 4.5289 4.5289 5.4344 5.4344 5.4693 5.4693 6.0029 6.0029 6.0508 6.0508 7.4788 7.4788 8.5206 8.5206 9.0164 9.0164 9.3946 9.3946 9.6012 9.6012 10.4924 10.4924 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 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1406 ( 3221 PWs) bands (ev): -5.5577 -5.5577 -4.8040 -4.8040 3.1320 3.1320 4.2558 4.2558 5.3692 5.3692 5.3952 5.3952 5.8248 5.8248 6.1128 6.1128 7.5297 7.5297 8.5635 8.5635 9.4662 9.4662 9.6052 9.6052 9.9403 9.9403 10.3989 10.3989 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2813 ( 3208 PWs) bands (ev): -5.4792 -5.4792 -4.8723 -4.8723 3.1948 3.1948 3.8811 3.8811 5.3064 5.3064 5.4792 5.4792 5.5972 5.5972 6.1886 6.1886 7.6758 7.6758 8.4448 8.4448 9.5822 9.5822 9.7797 9.7797 10.2621 10.2621 10.6751 10.6751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3213 PWs) bands (ev): -5.2188 -5.2188 -4.5519 -4.5519 3.3416 3.3416 3.6000 3.6000 4.0367 4.0367 5.0878 5.0878 5.3019 5.3019 5.8152 5.8152 8.6369 8.6369 8.7603 8.7603 9.2979 9.2979 9.3874 9.3874 10.0201 10.0201 10.3226 10.3226 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 0.9511 0.9511 0.0263 0.0263 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1406 ( 3210 PWs) bands (ev): -5.1691 -5.1691 -4.5805 -4.5805 2.9891 2.9891 3.6908 3.6908 4.0659 4.0659 4.9876 4.9876 5.3805 5.3805 5.7268 5.7268 8.3279 8.3279 9.4732 9.4732 9.5631 9.5631 9.7746 9.7746 9.9406 9.9406 10.4363 10.4363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2813 ( 3214 PWs) bands (ev): -5.1119 -5.1119 -4.6167 -4.6167 2.8225 2.8225 3.4681 3.4681 4.2560 4.2560 4.9193 4.9193 5.4268 5.4268 5.6136 5.6136 8.4186 8.4186 9.7192 9.7192 9.7540 9.7540 9.8314 9.8314 10.3004 10.3004 10.6994 10.7000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3211 PWs) bands (ev): -4.7503 -4.7503 -4.4887 -4.4887 2.7206 2.7206 2.9691 2.9691 4.3538 4.3538 4.7983 4.7983 4.8490 4.8490 5.1499 5.1499 8.7762 8.7762 9.0059 9.0059 9.7191 9.7191 9.8209 9.8209 10.5759 10.5759 10.6147 10.6147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1406 ( 3200 PWs) bands (ev): -4.7219 -4.7219 -4.4860 -4.4860 2.4997 2.4997 2.8482 2.8482 4.4697 4.4697 4.7459 4.7459 4.8659 4.8659 5.2146 5.2146 8.5898 8.5898 9.0521 9.0521 10.0253 10.0253 10.3797 10.3797 10.7309 10.7309 10.7829 10.7829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2813 ( 3208 PWs) bands (ev): -4.6912 -4.6912 -4.4853 -4.4853 2.3291 2.3291 2.7105 2.7105 4.5731 4.5731 4.7090 4.7090 4.8682 4.8682 5.2447 5.2447 8.6214 8.6214 9.0726 9.0726 10.2976 10.2976 10.7962 10.7962 10.8289 10.8289 10.9464 10.9464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3231 PWs) bands (ev): -5.4866 -5.4866 -4.6738 -4.6738 3.3079 3.3079 4.5635 4.5635 4.6701 4.6701 4.9557 4.9557 5.6138 5.6138 6.0425 6.0425 7.6500 7.6500 8.7113 8.7113 9.2991 9.2991 9.5974 9.5974 10.1542 10.1542 10.2169 10.2169 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 0.9469 0.9469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1406 ( 3216 PWs) bands (ev): -5.4261 -5.4261 -4.7204 -4.7204 3.2652 3.2652 4.1917 4.1917 4.6575 4.6575 5.1110 5.1110 5.5755 5.5755 5.8002 5.8002 7.8255 7.8255 9.1593 9.1593 9.3076 9.3076 9.9738 9.9738 10.1465 10.1465 10.4780 10.4780 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 0.9050 0.9050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2813 ( 3222 PWs) bands (ev): -5.3544 -5.3544 -4.7783 -4.7783 3.3088 3.3088 3.7843 3.7843 4.6497 4.6497 5.2224 5.2224 5.5414 5.5414 5.6479 5.6479 8.0358 8.0358 8.9848 8.9848 9.6948 9.6948 10.1262 10.1262 10.5332 10.5332 10.7205 10.7213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3209 PWs) bands (ev): -5.1333 -5.1333 -4.5244 -4.5244 3.5211 3.5211 3.6960 3.6960 3.9376 3.9376 4.6352 4.6352 5.1837 5.1837 5.7101 5.7101 8.0503 8.0503 8.6233 8.6233 9.6731 9.6731 10.2495 10.2495 10.2908 10.2908 10.6436 10.6436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1406 ( 3211 PWs) bands (ev): -5.0863 -5.0863 -4.5485 -4.5485 3.2040 3.2040 3.5476 3.5476 4.2000 4.2000 4.5979 4.5979 5.2082 5.2082 5.5069 5.5069 8.1058 8.1058 9.2115 9.2115 9.7668 9.7668 10.3102 10.3102 10.3680 10.3680 10.7258 10.7258 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2813 ( 3206 PWs) bands (ev): -5.0324 -5.0324 -4.5795 -4.5795 3.0616 3.0616 3.3262 3.3262 4.4195 4.4195 4.5081 4.5081 5.2236 5.2236 5.3536 5.3536 8.2636 8.2636 9.5296 9.5296 10.0845 10.0845 10.2246 10.2246 10.3856 10.3856 10.9358 10.9358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3198 PWs) bands (ev): -4.7284 -4.7284 -4.4944 -4.4944 2.9226 2.9226 3.0698 3.0698 4.1984 4.1984 4.4175 4.4175 5.0754 5.0754 5.4285 5.4285 8.2930 8.2930 8.5431 8.5431 9.4703 9.4703 9.8075 9.8075 11.0708 11.0708 11.4303 11.4306 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1406 ( 3197 PWs) bands (ev): -4.7007 -4.7007 -4.4909 -4.4909 2.7210 2.7210 2.9057 2.9057 4.3456 4.3456 4.4640 4.4640 5.0680 5.0680 5.3194 5.3194 8.2028 8.2028 8.6337 8.6337 9.9588 9.9588 10.4441 10.4441 11.1018 11.1018 11.3766 11.3766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2813 ( 3190 PWs) bands (ev): -4.6707 -4.6707 -4.4894 -4.4894 2.5601 2.5601 2.7510 2.7510 4.4684 4.4684 4.4913 4.4913 5.0544 5.0544 5.2113 5.2113 8.2962 8.2962 8.6850 8.6850 10.6310 10.6310 10.6717 10.6717 10.9920 10.9920 11.5560 11.5561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3215 PWs) bands (ev): -4.9177 -4.9177 -4.4831 -4.4831 3.3262 3.3262 3.7810 3.7810 3.9974 3.9974 4.4461 4.4461 4.8970 4.8970 5.4339 5.4339 7.8105 7.8105 8.2644 8.2644 9.8045 9.8045 10.1635 10.1635 11.0956 11.0956 11.4534 11.4558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1406 ( 3209 PWs) bands (ev): -4.8789 -4.8789 -4.4947 -4.4947 3.1429 3.1429 3.7525 3.7525 3.8201 3.8201 4.6412 4.6412 4.9106 4.9106 5.1568 5.1568 7.9263 7.9263 8.5484 8.5484 10.0754 10.0754 10.9260 10.9260 10.9779 10.9779 11.4216 11.4216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2813 ( 3206 PWs) bands (ev): -4.8351 -4.8351 -4.5110 -4.5110 2.9917 2.9917 3.6712 3.6712 3.7256 3.7256 4.7944 4.7944 4.9192 4.9192 4.9261 4.9261 8.0524 8.0524 8.7561 8.7561 10.6773 10.6773 10.7863 10.7863 11.2918 11.2919 11.4877 11.4878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3204 PWs) bands (ev): -4.6754 -4.6754 -4.5163 -4.5163 3.1162 3.1162 3.2917 3.2917 4.1917 4.1917 4.4187 4.4187 5.1870 5.1870 5.3827 5.3827 7.7302 7.7302 7.8397 7.8397 9.8382 9.8382 9.9232 9.9232 11.6797 11.6797 11.8339 11.8339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1406 ( 3194 PWs) bands (ev): -4.6506 -4.6506 -4.5098 -4.5098 2.9590 2.9590 3.1757 3.1757 4.2620 4.2620 4.5060 4.5060 5.0300 5.0300 5.1921 5.1921 7.8177 7.8177 7.9631 7.9631 10.3807 10.3807 10.6158 10.6158 11.5112 11.5112 11.8247 11.8249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2813 ( 3182 PWs) bands (ev): -4.6237 -4.6237 -4.5049 -4.5049 2.8225 2.8225 3.0660 3.0660 4.3140 4.3140 4.5948 4.5948 4.8500 4.8500 5.0633 5.0633 7.9270 7.9270 8.1127 8.1127 10.8577 10.8577 10.9939 10.9939 11.7913 11.7914 11.8838 11.8838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3172 PWs) bands (ev): -4.6140 -4.6140 -4.5581 -4.5581 3.1817 3.1817 3.3337 3.3337 4.4102 4.4102 4.6096 4.6096 5.1331 5.1331 5.1445 5.1445 7.5974 7.5974 7.7061 7.7061 10.1377 10.1377 10.1577 10.1577 12.0712 12.0715 12.1847 12.1847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1406 ( 3198 PWs) bands (ev): -4.5948 -4.5948 -4.5459 -4.5459 3.0963 3.0963 3.2984 3.2984 4.4693 4.4693 4.6483 4.6483 4.7972 4.7972 4.9660 4.9660 7.7080 7.7080 7.7612 7.7612 10.8473 10.8473 10.9068 10.9068 12.0269 12.0269 12.0977 12.0978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2813 ( 3208 PWs) bands (ev): -4.5748 -4.5748 -4.5343 -4.5343 3.0148 3.0148 3.2655 3.2655 4.4925 4.4925 4.5713 4.5713 4.6928 4.6928 4.7771 4.7771 7.8145 7.8145 7.8215 7.8215 11.3310 11.3310 11.7898 11.7898 12.0057 12.0057 12.4434 12.4436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3383 ev ! total energy = -61.85132700 Ry Harris-Foulkes estimate = -61.85132700 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 12.18746101 Ry hartree contribution = 5.73700361 Ry xc contribution = -23.22430623 Ry ewald contribution = -56.55143474 Ry smearing contrib. (-TS) = -0.00005066 Ry convergence has been achieved in 10 iterations Writing output data file ZrS.save init_run : 0.59s CPU 0.66s WALL ( 1 calls) electrons : 14.62s CPU 15.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.54s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.42s CPU 12.80s WALL ( 11 calls) sum_band : 1.90s CPU 1.95s WALL ( 11 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.00s CPU 0.02s WALL ( 11 calls) newd : 0.29s CPU 0.31s WALL ( 11 calls) mix_rho : 0.02s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 690 calls) cegterg : 11.62s CPU 11.90s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.66s WALL ( 330 calls) addusdens : 0.08s CPU 0.11s WALL ( 11 calls) Called by *egterg: h_psi : 6.57s CPU 6.68s WALL ( 1598 calls) s_psi : 0.34s CPU 0.36s WALL ( 1598 calls) g_psi : 0.04s CPU 0.02s WALL ( 1238 calls) cdiaghg : 4.12s CPU 4.30s WALL ( 1538 calls) cegterg:over : 0.32s CPU 0.33s WALL ( 1238 calls) cegterg:upda : 0.24s CPU 0.26s WALL ( 1238 calls) cegterg:last : 0.14s CPU 0.11s WALL ( 350 calls) cdiaghg:chol : 0.19s CPU 0.25s WALL ( 1538 calls) cdiaghg:inve : 0.06s CPU 0.08s WALL ( 1538 calls) cdiaghg:para : 0.28s CPU 0.29s WALL ( 3076 calls) Called by h_psi: h_psi:vloc : 5.62s CPU 5.63s WALL ( 1598 calls) h_psi:vnl : 0.94s CPU 1.03s WALL ( 1598 calls) add_vuspsi : 0.42s CPU 0.51s WALL ( 1598 calls) General routines calbec : 0.66s CPU 0.66s WALL ( 1928 calls) fft : 0.03s CPU 0.03s WALL ( 211 calls) fftw : 6.03s CPU 6.19s WALL ( 130300 calls) Parallel routines fft_scatter : 3.02s CPU 3.12s WALL ( 130511 calls) PWSCF : 16.83s CPU 18.16s WALL This run was terminated on: 21:16:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=