Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:53 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 34 22 6 1480 770 120 Max 35 23 7 1483 803 125 Sum 1237 805 241 53345 28229 4397 bravais-lattice index = 14 lattice parameter (alat) = 8.0313 a.u. unit-cell volume = 690.3713 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 8.031335 celldm(2)= 1.000000 celldm(3)= 1.538824 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 1.538824 ) 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 0.649847 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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: /users/gautes/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 I 7.00 126.90450 I( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 28 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 0.1624618), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3249235), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1624618), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3249235), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1624618), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3249235), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1624618), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3249235), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1624618), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3249235), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1624618), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3249235), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1624618), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3249235), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1624618), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3249235), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1624618), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1624618), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1624618), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1624618), wk = 0.0612245 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 = 0.0306122 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 = 0.0306122 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 = 0.0306122 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 = 0.0612245 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 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 53345 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 28229 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 200, 34) NL pseudopotentials 0.16 Mb ( 100, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1482) G-vector shells 0.01 Mb ( 698) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 200, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 25.99642, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 34.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 4.5 total cpu time spent up to now is 6.4 secs total energy = -215.18493809 Ry Harris-Foulkes estimate = -215.19877850 Ry estimated scf accuracy < 0.02862464 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.0 secs total energy = -215.18890504 Ry Harris-Foulkes estimate = -215.19748704 Ry estimated scf accuracy < 0.01440727 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-05, avg # of iterations = 2.1 total cpu time spent up to now is 9.5 secs total energy = -215.19302665 Ry Harris-Foulkes estimate = -215.19386127 Ry estimated scf accuracy < 0.00187359 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-06, avg # of iterations = 3.2 total cpu time spent up to now is 11.3 secs total energy = -215.19341951 Ry Harris-Foulkes estimate = -215.19354343 Ry estimated scf accuracy < 0.00026495 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 2.5 total cpu time spent up to now is 12.9 secs total energy = -215.19348847 Ry Harris-Foulkes estimate = -215.19350109 Ry estimated scf accuracy < 0.00003331 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 2.0 total cpu time spent up to now is 14.4 secs total energy = -215.19349500 Ry Harris-Foulkes estimate = -215.19349496 Ry estimated scf accuracy < 0.00000016 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-10, avg # of iterations = 3.6 total cpu time spent up to now is 16.4 secs total energy = -215.19349510 Ry Harris-Foulkes estimate = -215.19349511 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-11, avg # of iterations = 2.0 total cpu time spent up to now is 17.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3561 PWs) bands (ev): -8.5973 -8.5973 -7.7458 -7.7458 -2.6176 -2.6176 -2.5987 -2.5987 -2.3189 -2.3189 -2.2324 -2.2324 -2.2145 -2.2145 -0.3417 -0.3417 2.6049 2.6049 2.8096 2.8096 3.5225 3.5225 3.6167 3.6167 3.9956 3.9956 5.5567 5.5567 7.8642 7.8642 9.3797 9.3797 9.5123 9.5123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1625 ( 3524 PWs) bands (ev): -8.5080 -8.5080 -7.8727 -7.8727 -2.6173 -2.6173 -2.5958 -2.5958 -2.3121 -2.3121 -2.2324 -2.2324 -2.2109 -2.2109 -0.0091 -0.0091 2.3460 2.3460 2.8826 2.8826 3.3295 3.3295 3.4739 3.4739 3.6798 3.6798 6.1827 6.1827 7.8986 7.8986 9.2381 9.2381 9.3530 9.3530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3249 ( 3530 PWs) bands (ev): -8.3596 -8.3596 -8.0576 -8.0576 -2.6170 -2.6170 -2.5935 -2.5935 -2.3066 -2.3066 -2.2325 -2.2325 -2.2076 -2.2076 0.5185 0.5185 1.7863 1.7863 2.9397 2.9397 2.9911 2.9911 3.4459 3.4459 3.7224 3.7224 6.6204 6.6204 7.9249 7.9249 9.1127 9.1127 9.2135 9.2135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3537 PWs) bands (ev): -8.4959 -8.4959 -7.7166 -7.7166 -2.6094 -2.6094 -2.5875 -2.5875 -2.3014 -2.3014 -2.2317 -2.2317 -2.2095 -2.2095 -0.2502 -0.2502 2.0030 2.0030 2.3852 2.3852 3.0716 3.0716 3.3633 3.3633 3.9316 3.9316 6.2555 6.2555 8.4389 8.4389 9.0831 9.0831 9.6720 9.6720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1625 ( 3531 PWs) bands (ev): -8.4110 -8.4110 -7.8327 -7.8327 -2.6092 -2.6092 -2.5875 -2.5875 -2.2973 -2.2973 -2.2337 -2.2337 -2.2064 -2.2064 0.0278 0.0278 1.8768 1.8768 2.3946 2.3946 2.9494 2.9494 3.2898 3.2898 3.7316 3.7316 6.4940 6.4940 8.4226 8.4226 9.3254 9.3254 9.4542 9.4542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3249 ( 3538 PWs) bands (ev): -8.2707 -8.2707 -8.0027 -8.0027 -2.6107 -2.6107 -2.5875 -2.5875 -2.2957 -2.2957 -2.2347 -2.2347 -2.2041 -2.2041 0.3566 0.3566 1.7267 1.7267 2.5418 2.5418 2.7684 2.7684 3.2394 3.2394 3.4353 3.4353 6.4621 6.4621 8.5488 8.5488 9.5433 9.5433 9.6084 9.6084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3519 PWs) bands (ev): -8.2350 -8.2350 -7.6657 -7.6657 -2.6012 -2.6012 -2.5536 -2.5536 -2.2791 -2.2791 -2.2121 -2.2121 -2.1979 -2.1979 -0.1549 -0.1549 1.0021 1.0021 1.7438 1.7438 2.3901 2.3901 3.1277 3.1277 3.7331 3.7331 6.2131 6.2131 8.6285 8.6285 9.8402 9.8402 9.9252 9.9252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1625 ( 3523 PWs) bands (ev): -8.1627 -8.1627 -7.7539 -7.7539 -2.6004 -2.6004 -2.5549 -2.5549 -2.2764 -2.2764 -2.2159 -2.2159 -2.1961 -2.1961 -0.0079 -0.0079 0.8115 0.8115 1.8019 1.8019 2.4656 2.4656 3.0705 3.0705 3.7149 3.7149 6.3332 6.3332 8.5583 8.5583 9.6957 9.6957 9.8961 9.8962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3249 ( 3532 PWs) bands (ev): -8.0523 -8.0523 -7.8766 -7.8766 -2.6023 -2.6023 -2.5616 -2.5616 -2.2811 -2.2811 -2.2219 -2.2219 -2.1953 -2.1953 -0.1210 -0.1210 1.0225 1.0225 2.2141 2.2141 2.5906 2.5906 2.8283 2.8283 3.2850 3.2850 5.9309 5.9309 8.9007 8.9007 9.9932 9.9932 10.2571 10.2571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3522 PWs) bands (ev): -7.9521 -7.9521 -7.6764 -7.6764 -2.5997 -2.5997 -2.5283 -2.5283 -2.2814 -2.2814 -2.1966 -2.1966 -2.1679 -2.1679 -0.4416 -0.4416 0.7182 0.7182 1.5068 1.5068 2.0779 2.0779 2.7042 2.7042 3.5162 3.5162 5.7819 5.7819 8.5672 8.5672 9.4695 9.4695 9.7757 9.7757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1625 ( 3508 PWs) bands (ev): -7.9039 -7.9039 -7.7253 -7.7253 -2.6002 -2.6002 -2.5260 -2.5260 -2.2821 -2.2821 -2.1929 -2.1929 -2.1681 -2.1681 -0.4467 -0.4467 0.3966 0.3966 1.6916 1.6916 2.2425 2.2425 2.8578 2.8578 3.5370 3.5370 5.7104 5.7104 8.5194 8.5194 9.7285 9.7285 10.0461 10.0461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3249 ( 3508 PWs) bands (ev): -7.8428 -7.8428 -7.7841 -7.7841 -2.6018 -2.6018 -2.5291 -2.5291 -2.2872 -2.2872 -2.1914 -2.1914 -2.1743 -2.1743 -0.5688 -0.5688 0.3135 0.3135 2.0654 2.0654 2.6001 2.6001 2.7035 2.7035 3.2843 3.2843 5.5487 5.5487 8.6863 8.6863 9.4304 9.4304 10.2853 10.2853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3533 PWs) bands (ev): -8.3143 -8.3143 -7.6758 -7.6758 -2.6017 -2.6017 -2.5646 -2.5646 -2.2793 -2.2793 -2.2261 -2.2261 -2.1988 -2.1988 -0.1423 -0.1423 1.3115 1.3115 1.7152 1.7152 2.7876 2.7876 3.0101 3.0101 3.7236 3.7236 6.4402 6.4402 9.1018 9.1018 9.2732 9.2732 9.9345 9.9346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1625 ( 3537 PWs) bands (ev): -8.2411 -8.2411 -7.7681 -7.7681 -2.6018 -2.6018 -2.5686 -2.5686 -2.2793 -2.2793 -2.2304 -2.2304 -2.1974 -2.1974 -0.0499 -0.0499 1.3335 1.3335 1.9191 1.9191 2.5663 2.5663 2.9689 2.9689 3.6163 3.6163 6.3477 6.3477 9.0973 9.0973 9.4314 9.4314 10.1520 10.1520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3249 ( 3520 PWs) bands (ev): -8.1165 -8.1165 -7.9115 -7.9115 -2.6019 -2.6019 -2.5724 -2.5724 -2.2791 -2.2791 -2.2341 -2.2341 -2.1963 -2.1963 0.0511 0.0511 1.3327 1.3327 2.1630 2.1630 2.4582 2.4582 2.9799 2.9799 3.2879 3.2879 6.2934 6.2934 8.9904 8.9904 10.0163 10.0163 10.1703 10.1703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3513 PWs) bands (ev): -8.0368 -8.0368 -7.6539 -7.6539 -2.5945 -2.5945 -2.5380 -2.5380 -2.2698 -2.2698 -2.2036 -2.2036 -2.1830 -2.1830 -0.3010 -0.3010 0.8456 0.8456 1.4635 1.4635 2.1220 2.1220 2.7110 2.7110 3.3363 3.3363 6.0444 6.0444 9.3796 9.3797 9.6467 9.6467 10.2787 10.2787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1625 ( 3516 PWs) bands (ev): -7.9824 -7.9824 -7.7131 -7.7131 -2.5938 -2.5938 -2.5384 -2.5384 -2.2689 -2.2689 -2.2036 -2.2036 -2.1837 -2.1837 -0.2603 -0.2603 0.5741 0.5741 1.6813 1.6813 2.0552 2.0552 2.7376 2.7376 3.5177 3.5177 6.2168 6.2168 8.9486 8.9486 9.8587 9.8587 9.8876 9.8876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3249 ( 3526 PWs) bands (ev): -7.9007 -7.9007 -7.7975 -7.7975 -2.5935 -2.5935 -2.5435 -2.5435 -2.2710 -2.2710 -2.2081 -2.2081 -2.1855 -2.1855 -0.3637 -0.3637 0.6416 0.6416 1.7005 1.7005 2.0905 2.0905 3.0137 3.0137 3.3394 3.3394 6.0894 6.0894 9.0861 9.0861 9.8966 9.8966 10.0630 10.0630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3516 PWs) bands (ev): -7.8557 -7.8557 -7.6924 -7.6924 -2.5907 -2.5907 -2.5305 -2.5305 -2.2707 -2.2707 -2.1974 -2.1974 -2.1699 -2.1699 -0.5151 -0.5151 0.7809 0.7809 1.5739 1.5739 1.8522 1.8522 2.4842 2.4842 3.0899 3.0899 5.8152 5.8152 9.3216 9.3216 9.4504 9.4504 10.3234 10.3234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1625 ( 3500 PWs) bands (ev): -7.8303 -7.8303 -7.7143 -7.7143 -2.5902 -2.5902 -2.5294 -2.5294 -2.2710 -2.2710 -2.1948 -2.1948 -2.1709 -2.1709 -0.5417 -0.5417 0.5367 0.5367 1.4222 1.4222 2.1037 2.1037 2.6506 2.6506 3.3101 3.3101 5.8797 5.8797 9.1240 9.1240 9.7978 9.7978 10.1992 10.1992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3249 ( 3498 PWs) bands (ev): -7.7769 -7.7769 -7.7643 -7.7643 -2.5897 -2.5897 -2.5284 -2.5284 -2.2715 -2.2715 -2.1924 -2.1924 -2.1717 -2.1717 -0.5589 -0.5589 0.3176 0.3176 1.4885 1.4885 1.9469 1.9469 3.0976 3.0976 3.4231 3.4231 5.9641 5.9641 8.9717 8.9717 9.7002 9.7002 9.8471 9.8471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3499 PWs) bands (ev): -7.8263 -7.8263 -7.6848 -7.6848 -2.5761 -2.5761 -2.5406 -2.5406 -2.2522 -2.2522 -2.2011 -2.2011 -2.1834 -2.1834 -0.5176 -0.5176 0.9305 0.9305 1.4849 1.4849 1.8452 1.8452 2.2612 2.2612 2.7687 2.7687 5.7970 5.7970 10.4473 10.4473 10.5674 10.5674 10.7417 10.7417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1625 ( 3508 PWs) bands (ev): -7.8051 -7.8051 -7.7028 -7.7028 -2.5733 -2.5733 -2.5400 -2.5400 -2.2490 -2.2490 -2.1996 -2.1996 -2.1838 -2.1838 -0.4699 -0.4699 0.6708 0.6708 1.1971 1.1971 1.6666 1.6666 2.7095 2.7095 3.2119 3.2119 6.1506 6.1506 9.4901 9.4901 10.1272 10.1272 10.6910 10.6910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3249 ( 3518 PWs) bands (ev): -7.7670 -7.7670 -7.7375 -7.7375 -2.5703 -2.5703 -2.5395 -2.5395 -2.2455 -2.2455 -2.1984 -2.1984 -2.1840 -2.1840 -0.4223 -0.4223 0.5270 0.5270 0.9724 0.9724 1.4584 1.4584 3.2363 3.2363 3.4935 3.4935 6.4891 6.4891 9.0838 9.0838 9.4004 9.4004 10.4073 10.4073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1625 ( 3531 PWs) bands (ev): -8.4124 -8.4124 -7.8306 -7.8306 -2.6109 -2.6109 -2.5875 -2.5875 -2.2995 -2.2995 -2.2329 -2.2329 -2.2067 -2.2067 -0.0097 -0.0097 2.0028 2.0028 2.4324 2.4324 2.9886 2.9886 3.2933 3.2933 3.5576 3.5576 6.2707 6.2707 8.5688 8.5688 9.3426 9.3426 9.7767 9.7767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1625 ( 3523 PWs) bands (ev): -8.1725 -8.1725 -7.7405 -7.7405 -2.6031 -2.6031 -2.5604 -2.5604 -2.2840 -2.2840 -2.2189 -2.2189 -2.1965 -2.1965 -0.2458 -0.2458 1.3364 1.3364 1.8810 1.8810 2.4129 2.4129 3.0144 3.0144 3.4573 3.4573 5.7735 5.7735 8.9011 8.9011 10.2401 10.2401 10.6782 10.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1625 ( 3508 PWs) bands (ev): -7.9224 -7.9224 -7.7038 -7.7038 -2.6012 -2.6012 -2.5312 -2.5312 -2.2865 -2.2865 -2.1952 -2.1952 -2.1738 -2.1738 -0.5788 -0.5788 0.6290 0.6290 1.8317 1.8317 2.2329 2.2329 2.7698 2.7698 3.3950 3.3950 5.4540 5.4540 8.6335 8.6335 10.1613 10.1613 10.2396 10.2396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1625 ( 3516 PWs) bands (ev): -7.9922 -7.9922 -7.7011 -7.7011 -2.5942 -2.5942 -2.5429 -2.5429 -2.2719 -2.2719 -2.2076 -2.2076 -2.1852 -2.1852 -0.4005 -0.4005 0.8898 0.8898 1.5872 1.5872 2.2010 2.2010 2.5961 2.5961 3.4350 3.4350 5.9425 5.9425 9.3023 9.3023 9.7157 9.7157 10.6980 10.6981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7085 ev ! total energy = -215.19349511 Ry Harris-Foulkes estimate = -215.19349511 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -115.47980992 Ry hartree contribution = 78.07695032 Ry xc contribution = -78.69924382 Ry ewald contribution = -99.09139168 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file ZnI2.save init_run : 0.59s CPU 0.68s WALL ( 1 calls) electrons : 14.73s CPU 18.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.39s CPU 0.43s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 11.61s CPU 11.90s WALL ( 9 calls) sum_band : 2.58s CPU 2.62s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.54s CPU 0.55s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 532 calls) cegterg : 10.88s CPU 11.05s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.76s WALL ( 252 calls) addusdens : 0.37s CPU 0.37s WALL ( 9 calls) Called by *egterg: h_psi : 7.18s CPU 7.33s WALL ( 1001 calls) s_psi : 0.34s CPU 0.37s WALL ( 1001 calls) g_psi : 0.01s CPU 0.02s WALL ( 721 calls) cdiaghg : 2.83s CPU 2.86s WALL ( 945 calls) cegterg:over : 0.29s CPU 0.26s WALL ( 721 calls) cegterg:upda : 0.17s CPU 0.20s WALL ( 721 calls) cegterg:last : 0.08s CPU 0.10s WALL ( 252 calls) cdiaghg:chol : 0.19s CPU 0.17s WALL ( 945 calls) cdiaghg:inve : 0.03s CPU 0.05s WALL ( 945 calls) cdiaghg:para : 0.14s CPU 0.20s WALL ( 1890 calls) Called by h_psi: h_psi:vloc : 6.32s CPU 6.40s WALL ( 1001 calls) h_psi:vnl : 0.83s CPU 0.92s WALL ( 1001 calls) add_vuspsi : 0.43s CPU 0.48s WALL ( 1001 calls) General routines calbec : 0.57s CPU 0.58s WALL ( 1253 calls) fft : 0.04s CPU 0.06s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 7.07s CPU 7.17s WALL ( 106376 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 2.87s CPU 2.79s WALL ( 106721 calls) PWSCF : 17.85s CPU 22.53s WALL This run was terminated on: 11:18:15 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=