Program PWSCF v.5.1.1 starts on 29Oct2015 at 14: 4: 1 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 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P renormalized file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 147 45 12 9322 1573 238 Max 149 46 14 9325 1601 243 Sum 7089 2177 613 447511 76117 11513 bravais-lattice index = 14 lattice parameter (alat) = 11.7919 a.u. unit-cell volume = 1639.6467 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 639.0000 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)= 11.791890 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 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 Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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. # 3 for Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Cd 12.00 112.41100 Cd( 1.00) Te 6.00 127.60000 Te( 1.00) 24 Sym. Ops. (no 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 447511 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 76117 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 400, 94) NL pseudopotentials 0.61 Mb ( 200, 200) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.07 Mb ( 9323) G-vector shells 0.01 Mb ( 1570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.29 Mb ( 400, 376) Each subspace H/S matrix 2.16 Mb ( 376, 376) Each matrix 0.57 Mb ( 200, 2, 94) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 77.99293, renormalised to 78.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 45.2 secs per-process dynamical memory: 70.1 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 57.3 secs total energy = -689.61498606 Ry Harris-Foulkes estimate = -690.48282565 Ry estimated scf accuracy < 1.88686670 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 5.3 total cpu time spent up to now is 73.9 secs total energy = -689.92486591 Ry Harris-Foulkes estimate = -691.01580743 Ry estimated scf accuracy < 5.59841048 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 3.9 total cpu time spent up to now is 85.9 secs total energy = -690.35429047 Ry Harris-Foulkes estimate = -690.37256697 Ry estimated scf accuracy < 0.11893969 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 4.6 total cpu time spent up to now is 100.2 secs total energy = -690.37759734 Ry Harris-Foulkes estimate = -690.38087831 Ry estimated scf accuracy < 0.02225702 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 3.7 total cpu time spent up to now is 112.0 secs total energy = -690.37843934 Ry Harris-Foulkes estimate = -690.38016470 Ry estimated scf accuracy < 0.00953615 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 1.8 total cpu time spent up to now is 121.7 secs total energy = -690.37889623 Ry Harris-Foulkes estimate = -690.37913190 Ry estimated scf accuracy < 0.00096637 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 4.5 total cpu time spent up to now is 135.8 secs total energy = -690.37923570 Ry Harris-Foulkes estimate = -690.37936467 Ry estimated scf accuracy < 0.00107249 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 1.0 total cpu time spent up to now is 144.7 secs total energy = -690.37917453 Ry Harris-Foulkes estimate = -690.37926756 Ry estimated scf accuracy < 0.00030702 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 3.3 total cpu time spent up to now is 156.4 secs total energy = -690.37925087 Ry Harris-Foulkes estimate = -690.37928333 Ry estimated scf accuracy < 0.00022369 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-07, avg # of iterations = 1.3 total cpu time spent up to now is 165.5 secs total energy = -690.37925521 Ry Harris-Foulkes estimate = -690.37926096 Ry estimated scf accuracy < 0.00004062 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.21E-08, avg # of iterations = 4.0 total cpu time spent up to now is 177.3 secs total energy = -690.37926209 Ry Harris-Foulkes estimate = -690.37926189 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.90E-11, avg # of iterations = 5.0 total cpu time spent up to now is 196.5 secs total energy = -690.37926283 Ry Harris-Foulkes estimate = -690.37926271 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-11, avg # of iterations = 4.0 total cpu time spent up to now is 209.4 secs total energy = -690.37926286 Ry Harris-Foulkes estimate = -690.37926284 Ry estimated scf accuracy < 0.00000022 Ry iteration # 14 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-11, avg # of iterations = 4.0 total cpu time spent up to now is 222.1 secs total energy = -690.37926290 Ry Harris-Foulkes estimate = -690.37926287 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 3.3 total cpu time spent up to now is 233.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9459 PWs) bands (ev): -64.9369 -64.9369 -64.9367 -64.9367 -64.9367 -64.9367 -37.0053 -37.0053 -37.0053 -37.0053 -37.0043 -37.0043 -35.9916 -35.9916 -35.9900 -35.9900 -35.9900 -35.9900 -35.9682 -35.9682 -35.9682 -35.9682 -35.9678 -35.9678 -5.6151 -5.6151 -4.8708 -4.8708 -4.8708 -4.8708 -4.8407 -4.8407 -2.9623 -2.9623 -2.9623 -2.9623 -2.3419 -2.3419 -2.3419 -2.3419 -2.2967 -2.2967 1.0031 1.0031 2.0483 2.0483 2.0483 2.0483 3.5098 3.5098 3.5098 3.5098 3.5699 3.5699 3.6216 3.6216 3.9459 3.9459 3.9576 3.9576 3.9576 3.9576 4.3095 4.3095 4.3095 4.3095 5.8492 5.8492 6.1750 6.1750 6.1788 6.1788 6.1788 6.1788 6.3269 6.3269 6.3269 6.3269 6.4389 6.4389 6.4389 6.4389 6.5351 6.5351 6.7384 6.7384 6.7824 6.7824 6.7824 6.7824 7.9920 7.9920 8.1405 8.1405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.5458 0.5458 0.5458 0.5458 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 9506 PWs) bands (ev): -64.9368 -64.9368 -64.9367 -64.9367 -64.9367 -64.9367 -37.0056 -37.0056 -37.0052 -37.0052 -37.0044 -37.0044 -35.9915 -35.9915 -35.9903 -35.9903 -35.9900 -35.9900 -35.9684 -35.9684 -35.9681 -35.9681 -35.9679 -35.9679 -5.5106 -5.5106 -4.9766 -4.9766 -4.8703 -4.8703 -4.8506 -4.8506 -2.9852 -2.9852 -2.9562 -2.9562 -2.3668 -2.3668 -2.3343 -2.3343 -2.3041 -2.3041 1.2108 1.2108 2.2006 2.2006 2.2387 2.2387 3.1787 3.1787 3.3531 3.3531 3.4937 3.4937 3.5521 3.5521 3.7006 3.7006 3.7618 3.7618 3.9101 3.9101 4.1314 4.1314 4.3327 4.3327 6.0326 6.0326 6.1487 6.1487 6.1875 6.1875 6.2072 6.2072 6.2985 6.2985 6.3521 6.3521 6.4143 6.4143 6.5024 6.5024 6.8512 6.8512 6.8692 6.8692 6.8906 6.8906 6.9239 6.9239 7.6274 7.6274 7.9253 7.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.8797 0.8797 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 9530 PWs) bands (ev): -64.9368 -64.9368 -64.9368 -64.9368 -64.9367 -64.9367 -37.0055 -37.0055 -37.0049 -37.0049 -37.0048 -37.0048 -35.9911 -35.9911 -35.9906 -35.9906 -35.9901 -35.9901 -35.9685 -35.9685 -35.9680 -35.9680 -35.9679 -35.9679 -5.2510 -5.2510 -5.2464 -5.2464 -4.8697 -4.8697 -4.8527 -4.8527 -3.0066 -3.0066 -2.9519 -2.9519 -2.3917 -2.3917 -2.3293 -2.3293 -2.3037 -2.3037 1.4797 1.4797 2.5013 2.5013 2.5443 2.5443 2.7874 2.7874 3.0027 3.0027 3.1310 3.1310 3.5172 3.5172 3.5467 3.5467 3.6427 3.6427 3.8590 3.8590 4.0826 4.0826 4.3526 4.3526 6.0645 6.0645 6.1405 6.1405 6.2153 6.2153 6.2173 6.2173 6.2735 6.2735 6.3996 6.3996 6.5008 6.5008 6.6932 6.6932 6.9689 6.9689 7.1578 7.1578 7.1620 7.1620 7.1824 7.1824 7.3641 7.3641 7.4932 7.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9557 0.9557 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 9491 PWs) bands (ev): -64.9368 -64.9368 -64.9367 -64.9367 -64.9367 -64.9367 -37.0056 -37.0053 -37.0053 -37.0050 -37.0046 -37.0045 -35.9913 -35.9913 -35.9904 -35.9903 -35.9901 -35.9900 -35.9685 -35.9683 -35.9683 -35.9680 -35.9678 -35.9677 -5.4189 -5.4179 -4.9670 -4.9646 -4.9579 -4.9421 -4.8835 -4.8674 -2.9939 -2.9794 -2.9768 -2.9542 -2.3680 -2.3601 -2.3540 -2.3360 -2.3173 -2.3076 1.3176 1.3399 2.2473 2.3074 2.3084 2.3444 2.7788 2.9836 3.1321 3.1641 3.2821 3.3598 3.4801 3.5190 3.6835 3.8182 3.8628 3.8789 3.8899 3.8982 4.0233 4.1464 4.3316 4.3387 6.0510 6.0576 6.0942 6.1021 6.2150 6.2314 6.2921 6.2955 6.3166 6.3271 6.4262 6.4342 6.5295 6.5446 6.6105 6.6275 6.6724 6.6828 6.8972 6.9217 6.9906 7.0061 7.1979 7.1988 7.3358 7.3577 7.5783 7.6050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.7529 0.6277 0.0015 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 9484 PWs) bands (ev): -64.9368 -64.9368 -64.9367 -64.9367 -64.9367 -64.9367 -37.0055 -37.0053 -37.0049 -37.0049 -37.0048 -37.0046 -35.9911 -35.9910 -35.9906 -35.9905 -35.9901 -35.9900 -35.9685 -35.9683 -35.9682 -35.9681 -35.9677 -35.9676 -5.1952 -5.1919 -5.1894 -5.1849 -4.9256 -4.9222 -4.9115 -4.9023 -3.0076 -2.9933 -2.9693 -2.9570 -2.3801 -2.3770 -2.3452 -2.3349 -2.3222 -2.3105 1.4450 1.4910 2.3039 2.3865 2.5184 2.5596 2.6245 2.7209 2.8269 2.8375 3.0045 3.1122 3.4801 3.5751 3.6768 3.8541 3.8570 3.8700 3.8986 3.9133 4.0071 4.1857 4.2923 4.3068 6.1237 6.1295 6.1461 6.1508 6.2034 6.2185 6.3078 6.3229 6.3792 6.3928 6.3985 6.4124 6.5473 6.5533 6.7141 6.7527 6.8205 6.8255 6.9540 6.9560 7.1098 7.1354 7.2019 7.2151 7.2637 7.2718 7.5000 7.5203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9897 0.9727 0.9589 0.8933 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 9540 PWs) bands (ev): -64.9368 -64.9368 -64.9368 -64.9368 -64.9368 -64.9368 -37.0054 -37.0054 -37.0051 -37.0051 -37.0048 -37.0048 -35.9910 -35.9910 -35.9906 -35.9906 -35.9902 -35.9902 -35.9686 -35.9686 -35.9683 -35.9683 -35.9676 -35.9676 -5.0661 -5.0661 -5.0616 -5.0616 -5.0421 -5.0421 -5.0335 -5.0335 -2.9893 -2.9893 -2.9808 -2.9808 -2.3569 -2.3569 -2.3515 -2.3515 -2.3371 -2.3371 1.4577 1.4577 2.2374 2.2374 2.4025 2.4025 2.5192 2.5192 3.0672 3.0672 3.1187 3.1187 3.3565 3.3565 3.5216 3.5216 3.9310 3.9310 4.1180 4.1180 4.2173 4.2173 4.3164 4.3164 6.2033 6.2033 6.2283 6.2283 6.2774 6.2774 6.2785 6.2785 6.4354 6.4354 6.4495 6.4495 6.5023 6.5023 6.7612 6.7612 6.7697 6.7697 6.7802 6.7802 7.0431 7.0431 7.4608 7.4608 7.5072 7.5072 7.5185 7.5185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6071 0.6071 0.3544 0.3544 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 9468 PWs) bands (ev): -64.9368 -64.9368 -64.9367 -64.9367 -64.9367 -64.9367 -37.0055 -37.0052 -37.0052 -37.0049 -37.0046 -37.0046 -35.9912 -35.9912 -35.9904 -35.9904 -35.9901 -35.9900 -35.9685 -35.9685 -35.9682 -35.9678 -35.9678 -35.9677 -5.3393 -5.3393 -4.9705 -4.9688 -4.9570 -4.9570 -4.9372 -4.9372 -2.9874 -2.9874 -2.9776 -2.9587 -2.3620 -2.3620 -2.3544 -2.3340 -2.3179 -2.3179 1.3080 1.3080 2.1493 2.2151 2.2151 2.2167 2.6607 2.6607 3.2617 3.2617 3.2885 3.3826 3.4450 3.4450 3.7828 3.7828 3.8907 3.8907 3.9428 3.9669 4.1718 4.1718 4.3929 4.3985 6.1454 6.1649 6.1649 6.1858 6.2086 6.2086 6.3424 6.3424 6.3736 6.3809 6.4255 6.4255 6.4839 6.4839 6.6595 6.6595 6.6692 6.6836 7.0737 7.0737 7.1461 7.1564 7.1584 7.1584 7.2228 7.2228 7.8568 7.8568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9932 0.9884 0.7627 0.7627 0.0421 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 9514 PWs) bands (ev): -64.9368 -64.9368 -64.9368 -64.9368 -64.9367 -64.9367 -37.0055 -37.0053 -37.0050 -37.0050 -37.0049 -37.0047 -35.9912 -35.9912 -35.9905 -35.9905 -35.9902 -35.9900 -35.9687 -35.9686 -35.9681 -35.9679 -35.9678 -35.9676 -5.1576 -5.1476 -5.1437 -5.1401 -4.9623 -4.9594 -4.9488 -4.9346 -2.9994 -2.9840 -2.9761 -2.9599 -2.3672 -2.3643 -2.3482 -2.3396 -2.3199 -2.3137 1.2905 1.3179 2.0656 2.1205 2.1870 2.2473 2.3152 2.3209 3.2102 3.2445 3.3130 3.4081 3.6640 3.7378 3.7445 3.8525 3.9237 3.9328 3.9673 4.0388 4.1219 4.2273 4.3439 4.3649 6.1750 6.1780 6.2429 6.2583 6.2613 6.2906 6.3462 6.3596 6.3620 6.3656 6.3862 6.4106 6.4486 6.4642 6.7735 6.8039 6.8288 6.8463 7.0034 7.0151 7.1494 7.1653 7.3704 7.3707 7.4715 7.4820 7.5766 7.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9976 0.9971 0.9962 0.9830 0.9057 0.3694 0.1575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 9532 PWs) bands (ev): -64.9368 -64.9368 -64.9368 -64.9368 -64.9368 -64.9368 -37.0053 -37.0053 -37.0051 -37.0051 -37.0049 -37.0049 -35.9913 -35.9913 -35.9904 -35.9904 -35.9902 -35.9902 -35.9688 -35.9688 -35.9680 -35.9680 -35.9676 -35.9676 -5.0634 -5.0634 -5.0617 -5.0617 -5.0399 -5.0399 -5.0173 -5.0173 -2.9814 -2.9814 -2.9745 -2.9745 -2.3496 -2.3496 -2.3434 -2.3434 -2.3252 -2.3252 1.1865 1.1865 1.9569 1.9569 2.0037 2.0037 2.0486 2.0486 3.4886 3.4886 3.5829 3.5829 3.7218 3.7218 3.8070 3.8070 3.9795 3.9795 4.1261 4.1261 4.2878 4.2878 4.3837 4.3837 6.2161 6.2161 6.2771 6.2771 6.3058 6.3058 6.3291 6.3291 6.3893 6.3893 6.4128 6.4128 6.4683 6.4683 6.8284 6.8284 6.9564 6.9564 6.9829 6.9829 7.3227 7.3227 7.4869 7.4869 7.5211 7.5211 7.5576 7.5576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9787 0.9787 0.8907 0.8907 0.1215 0.1215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 9448 PWs) bands (ev): -64.9367 -64.9367 -64.9367 -64.9367 -64.9367 -64.9367 -37.0050 -37.0050 -37.0050 -37.0050 -37.0050 -37.0050 -35.9913 -35.9913 -35.9901 -35.9901 -35.9901 -35.9901 -35.9689 -35.9689 -35.9677 -35.9677 -35.9677 -35.9677 -5.0604 -5.0604 -5.0604 -5.0604 -5.0365 -5.0365 -5.0038 -5.0038 -2.9706 -2.9706 -2.9706 -2.9706 -2.3389 -2.3389 -2.3389 -2.3389 -2.3116 -2.3116 0.9759 0.9759 1.7529 1.7529 1.7529 1.7529 1.7881 1.7881 3.6633 3.6633 3.8412 3.8412 3.8412 3.8412 4.0537 4.0537 4.1414 4.1414 4.1414 4.1414 4.4763 4.4763 4.4763 4.4763 6.1890 6.1890 6.3238 6.3238 6.3851 6.3851 6.3930 6.3930 6.3930 6.3930 6.4011 6.4011 6.4011 6.4011 7.0051 7.0051 7.0626 7.0626 7.0626 7.0626 7.6075 7.6075 7.6075 7.6075 7.6282 7.6282 7.7595 7.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9842 0.9842 0.9722 0.9722 0.9722 0.9722 0.9507 0.9507 0.9507 0.9507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4413 ev ! total energy = -690.37926293 Ry Harris-Foulkes estimate = -690.37926290 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -452.14399874 Ry hartree contribution = 249.60075968 Ry xc contribution = -103.75690015 Ry ewald contribution = -384.07781630 Ry smearing contrib. (-TS) = -0.00130741 Ry convergence has been achieved in 15 iterations Writing output data file Cr3CdTe4.save init_run : 14.52s CPU 24.33s WALL ( 1 calls) electrons : 182.87s CPU 188.19s WALL ( 1 calls) Called by init_run: wfcinit : 3.06s CPU 4.47s WALL ( 1 calls) potinit : 0.51s CPU 1.72s WALL ( 1 calls) Called by electrons: c_bands : 137.44s CPU 140.60s WALL ( 15 calls) sum_band : 27.56s CPU 27.85s WALL ( 15 calls) v_of_rho : 0.68s CPU 1.42s WALL ( 16 calls) v_h : 0.05s CPU 0.05s WALL ( 16 calls) v_xc : 0.63s CPU 0.95s WALL ( 16 calls) newd : 17.28s CPU 17.57s WALL ( 16 calls) mix_rho : 0.63s CPU 1.64s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.24s WALL ( 310 calls) cegterg : 133.46s CPU 136.43s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.10s WALL ( 150 calls) addusdens : 8.10s CPU 8.14s WALL ( 15 calls) Called by *egterg: h_psi : 72.70s CPU 74.09s WALL ( 677 calls) s_psi : 6.23s CPU 6.25s WALL ( 677 calls) g_psi : 0.12s CPU 0.16s WALL ( 517 calls) cdiaghg : 33.95s CPU 34.90s WALL ( 667 calls) cegterg:over : 9.86s CPU 9.77s WALL ( 517 calls) cegterg:upda : 3.20s CPU 3.28s WALL ( 517 calls) cegterg:last : 1.90s CPU 1.94s WALL ( 159 calls) Called by h_psi: h_psi:vloc : 58.78s CPU 59.34s WALL ( 677 calls) h_psi:vnl : 13.75s CPU 14.53s WALL ( 677 calls) add_vuspsi : 5.46s CPU 5.63s WALL ( 677 calls) General routines calbec : 11.35s CPU 11.89s WALL ( 827 calls) fft : 1.48s CPU 2.42s WALL ( 480 calls) ffts : 0.10s CPU 0.14s WALL ( 124 calls) fftw : 66.69s CPU 64.61s WALL ( 175752 calls) interpolate : 0.40s CPU 0.45s WALL ( 124 calls) Parallel routines fft_scatter : 41.60s CPU 39.25s WALL ( 176356 calls) PWSCF : 3m27.97s CPU 4m 1.11s WALL This run was terminated on: 14: 8: 1 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=