Program PWSCF v.5.1.1 starts on 26Jun2015 at 11:46:31 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 13 3 809 423 65 Max 20 14 4 824 440 74 Sum 955 637 187 39319 20665 3345 bravais-lattice index = 14 lattice parameter (alat) = 7.1405 a.u. unit-cell volume = 507.3574 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.140519 celldm(2)= 1.000000 celldm(3)= 1.609141 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.609141 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.621450 ) PseudoPot. # 1 for S read from file: /home/autes/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 Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 S 6.00 32.06500 S( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops. (no 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 ) ( -0.8045705 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8045705 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8045705 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8045705 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8045705 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8045705 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 24 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 0.1553624), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3107248), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1553624), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3107248), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1553624), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3107248), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1553624), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3107248), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1553624), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3107248), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1553624), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3107248), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1553624), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3107248), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1553624), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3107248), wk = 0.0306122 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 = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 39319 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 20665 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 110, 44) NL pseudopotentials 0.11 Mb ( 55, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 820) G-vector shells 0.00 Mb ( 420) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 110, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 35.99310, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 42.5 secs per-process dynamical memory: 31.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 2.6 total cpu time spent up to now is 52.5 secs total energy = -338.74004046 Ry Harris-Foulkes estimate = -338.77334873 Ry estimated scf accuracy < 0.11183902 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 1.4 total cpu time spent up to now is 56.1 secs total energy = -338.73843261 Ry Harris-Foulkes estimate = -338.74637011 Ry estimated scf accuracy < 0.02673130 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.43E-05, avg # of iterations = 3.7 total cpu time spent up to now is 60.5 secs total energy = -338.74262519 Ry Harris-Foulkes estimate = -338.74271169 Ry estimated scf accuracy < 0.00283086 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-06, avg # of iterations = 3.2 total cpu time spent up to now is 64.3 secs total energy = -338.74284273 Ry Harris-Foulkes estimate = -338.74277612 Ry estimated scf accuracy < 0.00066342 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 4.0 total cpu time spent up to now is 68.2 secs total energy = -338.74287511 Ry Harris-Foulkes estimate = -338.74287820 Ry estimated scf accuracy < 0.00000932 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 3.7 total cpu time spent up to now is 73.8 secs total energy = -338.74288309 Ry Harris-Foulkes estimate = -338.74288587 Ry estimated scf accuracy < 0.00000872 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 78.4 secs total energy = -338.74288454 Ry Harris-Foulkes estimate = -338.74288802 Ry estimated scf accuracy < 0.00000718 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 81.9 secs total energy = -338.74288540 Ry Harris-Foulkes estimate = -338.74288549 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.38E-10, avg # of iterations = 2.2 total cpu time spent up to now is 85.8 secs total energy = -338.74288543 Ry Harris-Foulkes estimate = -338.74288546 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 2.1 total cpu time spent up to now is 89.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2599 PWs) bands (ev): -7.0433 -7.0433 -5.9685 -5.9685 -0.1240 -0.1240 -0.1120 -0.1120 -0.0336 -0.0336 0.1021 0.1021 0.1922 0.1922 0.4504 0.4504 0.5238 0.5238 0.5244 0.5244 0.6733 0.6733 0.7754 0.7754 0.8794 0.8794 5.4239 5.4239 5.4565 5.4565 6.4171 6.4171 6.4730 6.4730 6.4859 6.4859 8.8944 8.8944 9.5080 9.5080 12.5773 12.5774 12.6868 12.6868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1554 ( 2611 PWs) bands (ev): -6.9091 -6.9091 -6.1546 -6.1546 -0.1283 -0.1283 -0.1045 -0.1045 -0.0495 -0.0495 0.0803 0.0803 0.1055 0.1055 0.2057 0.2057 0.5345 0.5345 0.5491 0.5491 0.5650 0.5650 0.6538 0.6538 1.9674 1.9674 5.3314 5.3314 5.5614 5.5614 5.5960 5.5960 6.2844 6.2844 6.3222 6.3222 9.6816 9.6816 9.7638 9.7638 12.6661 12.6662 12.7750 12.7752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3107 ( 2592 PWs) bands (ev): -6.5571 -6.5571 -6.5571 -6.5571 -0.1020 -0.1020 -0.1020 -0.1020 -0.0810 -0.0810 -0.0810 -0.0810 0.1341 0.1341 0.1341 0.1341 0.5535 0.5535 0.5535 0.5535 0.6041 0.6041 0.6041 0.6041 3.5743 3.5743 3.5743 3.5743 5.9093 5.9093 5.9093 5.9093 5.9471 5.9471 5.9471 5.9471 10.0763 10.0763 10.0763 10.0763 13.0669 13.0671 13.0676 13.0680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2599 PWs) bands (ev): -6.8993 -6.8992 -5.8947 -5.8926 -0.1274 -0.1093 -0.0987 -0.0861 -0.0090 -0.0020 0.1090 0.1238 0.1911 0.2396 0.3782 0.4485 0.5055 0.5203 0.5226 0.5445 0.6187 0.6431 0.8376 0.8854 1.0423 1.0739 4.4486 4.4547 5.1153 5.1182 5.4084 5.4170 6.2190 6.2322 6.2939 6.3073 9.8442 9.8466 10.3260 10.3290 12.1950 12.1968 13.0034 13.0059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1554 ( 2595 PWs) bands (ev): -6.7714 -6.7713 -6.0649 -6.0633 -0.1383 -0.1217 -0.0835 -0.0781 -0.0292 -0.0248 0.0754 0.1123 0.1270 0.1300 0.2194 0.2478 0.5142 0.5282 0.5298 0.5524 0.5698 0.6104 0.6674 0.6732 2.0503 2.0637 4.6125 4.6180 4.8270 4.8271 5.2698 5.2739 5.9003 5.9061 6.0968 6.1070 10.3385 10.3392 10.5384 10.5393 12.2219 12.2329 12.9277 12.9386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3107 ( 2580 PWs) bands (ev): -6.4391 -6.4391 -6.4383 -6.4383 -0.1193 -0.1193 -0.1110 -0.1110 -0.0447 -0.0447 -0.0322 -0.0322 0.1500 0.1500 0.1632 0.1632 0.5364 0.5364 0.5660 0.5660 0.6077 0.6077 0.6144 0.6144 3.4841 3.4841 3.4841 3.4841 5.1929 5.1929 5.2055 5.2055 5.6636 5.6636 5.6705 5.6705 10.8347 10.8347 10.8408 10.8408 12.2685 12.2685 12.2798 12.2798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2593 PWs) bands (ev): -6.5260 -6.5254 -5.7403 -5.7372 -0.1186 -0.1138 -0.0511 -0.0373 0.0610 0.0934 0.1538 0.1725 0.2294 0.3335 0.3341 0.4574 0.4767 0.4951 0.5558 0.5794 0.6109 0.6661 0.8761 0.9520 1.4603 1.5187 2.9849 2.9897 3.8611 3.8730 4.5015 4.5065 5.5909 5.6155 5.8974 5.9101 10.3685 10.3802 10.7589 10.7591 12.3130 12.3130 13.1557 13.1941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1554 ( 2594 PWs) bands (ev): -6.4192 -6.4191 -5.8641 -5.8616 -0.1349 -0.1284 -0.0542 -0.0438 0.0497 0.0536 0.1218 0.1639 0.1838 0.2321 0.2676 0.3274 0.5036 0.5058 0.5517 0.5843 0.5863 0.6521 0.7177 0.7514 2.0301 2.0567 3.2623 3.2635 3.6348 3.6454 4.6820 4.6880 5.5431 5.5506 5.6598 5.6722 10.1758 10.1828 10.8671 10.8684 12.2925 12.2988 12.8447 12.8630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3107 ( 2602 PWs) bands (ev): -6.1504 -6.1504 -6.1494 -6.1494 -0.1224 -0.1224 -0.1210 -0.1210 0.0468 0.0468 0.0684 0.0684 0.2015 0.2015 0.2325 0.2325 0.5386 0.5386 0.5690 0.5690 0.6325 0.6325 0.6571 0.6571 2.7049 2.7049 2.7116 2.7116 4.6749 4.6749 4.6842 4.6842 5.1434 5.1434 5.1520 5.1520 10.5889 10.5889 10.5968 10.5968 12.2908 12.2908 12.2980 12.2980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2590 PWs) bands (ev): -6.1275 -6.1266 -5.6708 -5.6687 -0.1114 -0.1099 0.0450 0.0576 0.1196 0.1804 0.2154 0.2228 0.2592 0.3804 0.3917 0.4473 0.4936 0.5122 0.6225 0.6235 0.6442 0.6873 0.8837 0.9880 1.4684 1.4799 2.4334 2.4405 2.9358 2.9497 4.0703 4.0730 4.8149 4.8329 5.5965 5.6018 10.0487 10.0533 10.8726 10.8736 11.7189 11.7210 13.2837 13.2844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1554 ( 2581 PWs) bands (ev): -6.0568 -6.0564 -5.7323 -5.7308 -0.1254 -0.1241 -0.0181 0.0036 0.1356 0.1369 0.2183 0.2195 0.2563 0.3270 0.3297 0.3671 0.5234 0.5396 0.6061 0.6433 0.6805 0.6815 0.8482 0.9177 1.3918 1.3949 2.1484 2.1502 3.6112 3.6209 4.2692 4.2723 5.0989 5.1086 5.3359 5.3410 9.9651 9.9715 10.3183 10.3213 12.2437 12.2442 12.6834 12.6939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3107 ( 2580 PWs) bands (ev): -5.8901 -5.8901 -5.8896 -5.8896 -0.1173 -0.1173 -0.1158 -0.1158 0.1887 0.1887 0.1928 0.1928 0.2505 0.2505 0.2883 0.2883 0.5738 0.5738 0.5879 0.5879 0.7510 0.7510 0.7670 0.7670 1.6510 1.6510 1.6576 1.6576 4.7607 4.7607 4.7645 4.7645 4.7779 4.7779 4.7825 4.7825 10.1131 10.1131 10.1153 10.1153 11.7958 11.7958 11.7982 11.7982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2599 PWs) bands (ev): -6.6391 -6.6387 -5.7798 -5.7769 -0.1169 -0.0850 -0.0816 -0.0468 0.0461 0.0490 0.1327 0.1540 0.2176 0.3088 0.3394 0.4549 0.4931 0.5099 0.5341 0.5420 0.6174 0.6580 0.8596 0.9226 1.3613 1.4153 3.5111 3.5158 4.0654 4.0689 4.6547 4.6726 5.8037 5.8102 5.8280 5.8576 10.8050 10.8076 11.1830 11.1904 11.9433 11.9610 12.6002 12.6021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1554 ( 2593 PWs) bands (ev): -6.5250 -6.5250 -5.9188 -5.9164 -0.1366 -0.1037 -0.0653 -0.0341 0.0115 0.0207 0.0992 0.1354 0.1613 0.2063 0.2514 0.3083 0.5062 0.5159 0.5299 0.5531 0.5949 0.6420 0.6964 0.7281 2.1142 2.1370 3.7941 3.7961 3.8358 3.8457 4.6434 4.6534 5.5677 5.5781 5.7083 5.7135 10.7773 10.7825 11.2954 11.3088 12.2019 12.2241 12.5547 12.5622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3107 ( 2584 PWs) bands (ev): -6.2346 -6.2346 -6.2334 -6.2334 -0.1313 -0.1313 -0.0801 -0.0801 -0.0131 -0.0131 0.0359 0.0359 0.1853 0.1853 0.2135 0.2135 0.5321 0.5321 0.5712 0.5712 0.6110 0.6110 0.6521 0.6521 3.0445 3.0445 3.0508 3.0508 4.7664 4.7664 4.7783 4.7783 5.0780 5.0780 5.1038 5.1038 11.3248 11.3248 11.3504 11.3504 12.0806 12.0806 12.1110 12.1110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2584 PWs) bands (ev): -6.2377 -6.2367 -5.6731 -5.6701 -0.1157 -0.0464 -0.0103 0.0343 0.1255 0.1475 0.1913 0.2142 0.2479 0.3348 0.3950 0.4563 0.5080 0.5160 0.5612 0.5747 0.6167 0.7026 0.9534 1.0458 1.5377 1.5750 2.7422 2.7583 3.1432 3.1597 3.7086 3.7238 5.1026 5.1255 5.2470 5.2604 11.0828 11.0843 11.4799 11.4897 11.6534 11.6572 13.1826 13.2103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1554 ( 2582 PWs) bands (ev): -6.1546 -6.1541 -5.7541 -5.7518 -0.1227 -0.0660 -0.0161 0.0125 0.0831 0.1186 0.1765 0.2052 0.2217 0.2776 0.3045 0.3858 0.5051 0.5323 0.5645 0.5883 0.6262 0.6856 0.8145 0.8754 1.7158 1.7337 2.6250 2.6282 3.5562 3.5709 3.9249 3.9377 4.9385 4.9497 5.3348 5.3472 10.6648 10.6685 11.3717 11.3807 12.1505 12.1637 12.7227 12.7369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3107 ( 2586 PWs) bands (ev): -5.9538 -5.9538 -5.9523 -5.9523 -0.1110 -0.1110 -0.0542 -0.0542 0.0897 0.0897 0.1504 0.1504 0.2297 0.2297 0.2856 0.2856 0.5357 0.5357 0.5996 0.5996 0.6546 0.6546 0.7512 0.7512 2.0983 2.0983 2.1196 2.1196 4.2911 4.2911 4.3039 4.3039 4.8888 4.8888 4.9020 4.9020 10.8527 10.8527 10.8687 10.8687 12.3393 12.3393 12.3493 12.3493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2574 PWs) bands (ev): -5.9855 -5.9848 -5.6809 -5.6798 -0.1193 -0.0376 0.0201 0.1581 0.1766 0.1842 0.2357 0.2536 0.3279 0.3579 0.4143 0.4873 0.5300 0.5362 0.6041 0.6280 0.6455 0.7753 0.8200 0.8399 1.5890 1.6269 2.2643 2.2837 2.9505 2.9746 3.6073 3.6089 4.5423 4.5446 5.0300 5.0341 10.9795 10.9799 11.1628 11.1674 11.6116 11.6191 13.4847 13.5053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1554 ( 2588 PWs) bands (ev): -5.9335 -5.9331 -5.7167 -5.7159 -0.1185 -0.0547 0.0145 0.0618 0.0992 0.1989 0.2275 0.2554 0.2989 0.3234 0.3764 0.3804 0.5225 0.5462 0.6029 0.6564 0.7225 0.7838 0.8779 0.8841 1.3889 1.4163 1.9237 1.9415 3.3797 3.3931 4.0888 4.0963 4.6580 4.6677 4.9993 5.0055 10.5532 10.5550 11.1177 11.1189 12.3677 12.3738 12.6021 12.6139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3107 ( 2590 PWs) bands (ev): -5.8177 -5.8177 -5.8160 -5.8160 -0.0969 -0.0969 -0.0440 -0.0440 0.1503 0.1503 0.2396 0.2396 0.2802 0.2802 0.3287 0.3287 0.5277 0.5277 0.6287 0.6287 0.7976 0.7976 0.9035 0.9035 1.4803 1.4803 1.4975 1.4975 4.0223 4.0223 4.0324 4.0324 4.9822 4.9822 4.9920 4.9920 10.6037 10.6037 10.6208 10.6208 12.1393 12.1393 12.1473 12.1473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2568 PWs) bands (ev): -5.9189 -5.9172 -5.6934 -5.6910 -0.1001 -0.0530 0.0948 0.1594 0.1838 0.2144 0.2344 0.2840 0.3258 0.3667 0.4407 0.4836 0.5518 0.5569 0.5969 0.6072 0.6310 0.7677 0.9102 0.9616 1.7270 1.7469 2.2886 2.2940 2.6514 2.6591 3.5277 3.5472 4.4161 4.4367 4.4869 4.4971 10.7799 10.7835 12.2585 12.2794 12.4529 12.4690 13.8267 13.8420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1554 ( 2584 PWs) bands (ev): -5.8770 -5.8759 -5.7165 -5.7147 -0.0871 -0.0350 0.0680 0.0929 0.1153 0.1816 0.2385 0.2428 0.3124 0.3428 0.3642 0.4469 0.4966 0.5374 0.6062 0.6216 0.7082 0.7703 0.9398 0.9810 1.5583 1.5627 2.0205 2.0287 2.8338 2.8437 4.0849 4.1002 4.2323 4.2420 4.8760 4.8913 11.3227 11.3228 11.5268 11.5319 12.2048 12.2179 13.3307 13.3445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3107 ( 2590 PWs) bands (ev): -5.7881 -5.7881 -5.7856 -5.7856 -0.0594 -0.0594 0.0335 0.0335 0.1023 0.1023 0.2315 0.2315 0.2887 0.2887 0.3574 0.3574 0.5078 0.5078 0.6191 0.6191 0.7985 0.7985 0.9293 0.9293 1.6150 1.6150 1.6595 1.6595 3.4325 3.4325 3.4439 3.4439 5.0448 5.0448 5.0533 5.0533 11.0667 11.0667 11.0838 11.0838 12.8720 12.8720 12.8984 12.8984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6343 ev ! total energy = -338.74288545 Ry Harris-Foulkes estimate = -338.74288544 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -167.46217472 Ry hartree contribution = 120.48746187 Ry xc contribution = -104.79683899 Ry ewald contribution = -186.97133360 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ZnS.save init_run : 14.45s CPU 26.56s WALL ( 1 calls) electrons : 44.68s CPU 47.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 2.22s WALL ( 1 calls) potinit : 0.51s CPU 1.73s WALL ( 1 calls) Called by electrons: c_bands : 36.42s CPU 37.02s WALL ( 11 calls) sum_band : 5.70s CPU 6.11s WALL ( 11 calls) v_of_rho : 0.27s CPU 1.03s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.26s CPU 0.71s WALL ( 11 calls) newd : 2.30s CPU 2.52s WALL ( 11 calls) mix_rho : 0.31s CPU 1.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.13s WALL ( 552 calls) cegterg : 34.68s CPU 35.00s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.91s WALL ( 264 calls) addusdens : 0.57s CPU 0.57s WALL ( 11 calls) Called by *egterg: h_psi : 18.59s CPU 19.66s WALL ( 1038 calls) s_psi : 2.74s CPU 2.85s WALL ( 1038 calls) g_psi : 0.03s CPU 0.03s WALL ( 750 calls) cdiaghg : 8.37s CPU 8.26s WALL ( 990 calls) cegterg:over : 2.55s CPU 2.35s WALL ( 750 calls) cegterg:upda : 0.15s CPU 0.35s WALL ( 750 calls) cegterg:last : 0.08s CPU 0.17s WALL ( 264 calls) Called by h_psi: h_psi:vloc : 13.60s CPU 13.96s WALL ( 1038 calls) h_psi:vnl : 4.97s CPU 5.65s WALL ( 1038 calls) add_vuspsi : 1.71s CPU 2.05s WALL ( 1038 calls) General routines calbec : 4.48s CPU 4.69s WALL ( 1302 calls) fft : 0.80s CPU 1.73s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 15.66s CPU 15.65s WALL ( 143820 calls) interpolate : 0.07s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 13.11s CPU 12.38s WALL ( 144243 calls) PWSCF : 1m 5.58s CPU 1m33.05s WALL This run was terminated on: 11:48: 3 26Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=