Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:22:15 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 16 4 957 714 102 Max 22 17 5 967 735 115 Sum 1481 1209 349 69175 52193 7751 bravais-lattice index = 14 lattice parameter (alat) = 9.1236 a.u. unit-cell volume = 1237.4857 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 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)= 9.123597 celldm(2)= 1.000000 celldm(3)= 1.629453 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 1.629453 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.613703 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2045676), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2045676), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2045676), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.2045676), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.2045676), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.2045676), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.2045676), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.2045676), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.2045676), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.2045676), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.2045676), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.2045676), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.2045676), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.2045676), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.2045676), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 Dense grid: 69175 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 52193 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 202, 44) NL pseudopotentials 0.22 Mb ( 101, 142) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 958) G-vector shells 0.00 Mb ( 489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 202, 176) Each subspace H/S matrix 0.01 Mb ( 29, 29) Each matrix 0.19 Mb ( 142, 2, 44) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 35.96574, renormalised to 36.00000 Starting wfc are 40 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 4.6 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.03E-04, avg # of iterations = 1.1 total cpu time spent up to now is 17.2 secs total energy = -195.10028351 Ry Harris-Foulkes estimate = -195.31585851 Ry estimated scf accuracy < 0.32726327 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-04, avg # of iterations = 4.9 total cpu time spent up to now is 24.7 secs total energy = -195.15129688 Ry Harris-Foulkes estimate = -195.28632256 Ry estimated scf accuracy < 0.25039216 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 2.7 total cpu time spent up to now is 30.4 secs total energy = -195.21606784 Ry Harris-Foulkes estimate = -195.22138507 Ry estimated scf accuracy < 0.01295892 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-05, avg # of iterations = 4.3 total cpu time spent up to now is 37.5 secs total energy = -195.21931747 Ry Harris-Foulkes estimate = -195.21918965 Ry estimated scf accuracy < 0.00034002 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.44E-07, avg # of iterations = 6.9 total cpu time spent up to now is 46.1 secs total energy = -195.21941247 Ry Harris-Foulkes estimate = -195.21940257 Ry estimated scf accuracy < 0.00003617 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 2.8 total cpu time spent up to now is 51.8 secs total energy = -195.21941753 Ry Harris-Foulkes estimate = -195.21941919 Ry estimated scf accuracy < 0.00000623 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 3.0 total cpu time spent up to now is 57.3 secs total energy = -195.21941843 Ry Harris-Foulkes estimate = -195.21941857 Ry estimated scf accuracy < 0.00000077 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 63.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6453 PWs) bands (ev): -21.8703 -21.8703 -21.8465 -21.8465 -8.5296 -8.5296 -8.4247 -8.4247 -7.1401 -7.1401 -6.8981 -6.8981 -6.4561 -6.4561 -6.4469 -6.4469 -6.3518 -6.3518 -6.2790 -6.2790 1.9479 1.9479 2.7697 2.7697 2.7871 2.7871 3.3911 3.3911 3.7182 3.7182 3.8860 3.8860 3.9871 3.9871 4.1861 4.1861 7.8278 7.8278 8.6179 8.6179 8.7064 8.7066 8.9299 8.9299 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 0.2046 ( 6468 PWs) bands (ev): -21.8696 -21.8696 -21.8471 -21.8471 -8.5149 -8.5149 -8.4528 -8.4528 -7.1909 -7.1909 -6.8438 -6.8438 -6.5253 -6.5253 -6.4510 -6.4510 -6.3570 -6.3570 -6.1549 -6.1549 1.9652 1.9652 2.3266 2.3266 2.9025 2.9025 3.2450 3.2450 3.3482 3.3482 3.9278 3.9278 4.0003 4.0003 4.9842 4.9842 7.5199 7.5199 8.7056 8.7056 8.7784 8.7784 8.8536 8.8536 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 0.2000-0.0000 ( 6518 PWs) bands (ev): -21.8658 -21.8658 -21.8466 -21.8466 -8.5493 -8.5493 -8.4591 -8.4591 -7.2204 -7.2204 -6.9726 -6.9726 -6.5333 -6.5333 -6.3751 -6.3751 -6.2600 -6.2600 -6.1259 -6.1259 2.0065 2.0065 2.5164 2.5164 2.5602 2.5602 3.1628 3.1628 3.3639 3.3639 3.6895 3.6895 4.1973 4.1973 4.6535 4.6535 8.1048 8.1048 8.2996 8.2996 8.4121 8.4121 8.8242 8.8242 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 0.2000 0.2046 ( 6507 PWs) bands (ev): -21.8653 -21.8653 -21.8471 -21.8471 -8.5452 -8.5452 -8.4773 -8.4773 -7.2513 -7.2513 -6.9606 -6.9606 -6.5185 -6.5185 -6.3981 -6.3981 -6.2338 -6.2338 -6.0762 -6.0762 1.8507 1.8507 2.2551 2.2551 2.7845 2.7845 3.0294 3.0294 3.3572 3.3572 3.6041 3.6041 4.1932 4.1932 4.9228 4.9228 8.0805 8.0805 8.3984 8.3984 8.6299 8.6299 9.3087 9.3087 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 0.4000-0.0000 ( 6538 PWs) bands (ev): -21.8563 -21.8563 -21.8490 -21.8490 -8.5708 -8.5708 -8.5341 -8.5341 -7.2477 -7.2477 -7.1431 -7.1431 -6.4822 -6.4822 -6.4002 -6.4002 -6.0671 -6.0671 -5.9988 -5.9988 1.9102 1.9102 2.0268 2.0268 2.6302 2.6302 2.9494 2.9494 3.0807 3.0807 3.3545 3.3545 4.5521 4.5521 4.7907 4.7907 8.4972 8.4972 8.5611 8.5611 8.6929 8.6929 8.7445 8.7445 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 0.4000 0.2046 ( 6525 PWs) bands (ev): -21.8561 -21.8561 -21.8492 -21.8492 -8.5767 -8.5767 -8.5439 -8.5439 -7.2633 -7.2633 -7.1513 -7.1513 -6.4426 -6.4426 -6.3818 -6.3818 -6.0632 -6.0632 -5.9887 -5.9887 1.6841 1.6841 1.9354 1.9354 2.7034 2.7034 2.9262 2.9262 3.1816 3.1816 3.4407 3.4407 4.3990 4.3990 4.6733 4.6733 8.7524 8.7524 8.8958 8.8958 9.0498 9.0498 9.2541 9.2541 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 = 0.2000 0.2000-0.0000 ( 6500 PWs) bands (ev): -21.8619 -21.8619 -21.8463 -21.8463 -8.5534 -8.5534 -8.4818 -8.4818 -7.2100 -7.2100 -7.0102 -7.0102 -6.5649 -6.5649 -6.3892 -6.3892 -6.2288 -6.2288 -6.0924 -6.0924 2.0807 2.0807 2.3087 2.3087 2.6465 2.6465 2.9294 2.9294 3.2764 3.2764 3.6964 3.6964 4.1345 4.1345 4.6451 4.6451 8.4630 8.4630 8.6253 8.6253 8.7237 8.7237 8.8451 8.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2046 ( 6528 PWs) bands (ev): -21.8614 -21.8614 -21.8467 -21.8467 -8.5524 -8.5524 -8.4963 -8.4963 -7.2427 -7.2427 -7.0055 -7.0055 -6.5373 -6.5373 -6.3935 -6.3935 -6.2106 -6.2106 -6.0584 -6.0584 1.9177 1.9177 2.1656 2.1656 2.6940 2.6940 2.9323 2.9323 3.2780 3.2780 3.4900 3.4900 4.2580 4.2580 4.8097 4.8097 8.6193 8.6193 8.7907 8.7907 8.8329 8.8329 9.1009 9.1009 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 = 0.2000 0.4000-0.0000 ( 6516 PWs) bands (ev): -21.8536 -21.8536 -21.8477 -21.8477 -8.5559 -8.5559 -8.5293 -8.5293 -7.1747 -7.1747 -7.0937 -7.0937 -6.5224 -6.5224 -6.4290 -6.4290 -6.1708 -6.1708 -6.1123 -6.1123 2.0143 2.0143 2.1073 2.1073 2.7385 2.7385 2.9350 2.9350 3.0746 3.0746 3.4240 3.4240 4.2844 4.2844 4.5299 4.5299 8.4981 8.4981 8.6284 8.6284 9.0492 9.0492 9.4437 9.4442 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 = 0.2000 0.4000 0.2046 ( 6525 PWs) bands (ev): -21.8534 -21.8534 -21.8478 -21.8478 -8.5603 -8.5603 -8.5380 -8.5380 -7.2001 -7.2001 -7.1052 -7.1052 -6.4867 -6.4867 -6.4100 -6.4100 -6.1588 -6.1588 -6.0963 -6.0963 1.8711 1.8711 1.9935 1.9935 2.6832 2.6832 2.9395 2.9395 3.1729 3.1729 3.3689 3.3689 4.3107 4.3107 4.5346 4.5346 8.9380 8.9380 9.0657 9.0657 9.2895 9.2895 9.5924 9.5924 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 = 0.4000 0.4000-0.0000 ( 6532 PWs) bands (ev): -21.8485 -21.8485 -21.8462 -21.8462 -8.5340 -8.5340 -8.5261 -8.5261 -6.9954 -6.9954 -6.9606 -6.9606 -6.5809 -6.5809 -6.4616 -6.4616 -6.4181 -6.4181 -6.3394 -6.3394 2.0763 2.0763 2.2183 2.2183 2.8462 2.8462 3.0001 3.0001 3.2615 3.2615 3.4443 3.4443 4.0517 4.0517 4.1425 4.1425 8.4120 8.4120 8.6117 8.6117 10.0892 10.0892 10.2590 10.2596 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 = 0.4000 0.4000 0.2046 ( 6533 PWs) bands (ev): -21.8484 -21.8484 -21.8463 -21.8463 -8.5372 -8.5372 -8.5320 -8.5320 -7.0397 -7.0397 -6.9904 -6.9904 -6.5537 -6.5537 -6.4741 -6.4741 -6.3554 -6.3554 -6.3007 -6.3007 1.9970 1.9970 2.1791 2.1791 2.6961 2.6961 3.0094 3.0094 3.1695 3.1695 3.3245 3.3245 4.1786 4.1786 4.2635 4.2635 9.1119 9.1119 9.4592 9.4592 9.6684 9.6684 10.1089 10.1090 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 = 0.0000-0.2000 0.2046 ( 6507 PWs) bands (ev): -21.8653 -21.8653 -21.8471 -21.8471 -8.5452 -8.5452 -8.4773 -8.4773 -7.2513 -7.2513 -6.9606 -6.9606 -6.5185 -6.5185 -6.3981 -6.3981 -6.2338 -6.2338 -6.0762 -6.0762 1.8507 1.8507 2.2551 2.2551 2.7845 2.7845 3.0294 3.0294 3.3572 3.3572 3.6041 3.6041 4.1932 4.1932 4.9228 4.9228 8.0805 8.0805 8.3984 8.3984 8.6299 8.6299 9.3087 9.3087 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 = 0.0000-0.4000 0.2046 ( 6525 PWs) bands (ev): -21.8561 -21.8561 -21.8492 -21.8492 -8.5767 -8.5767 -8.5439 -8.5439 -7.2633 -7.2633 -7.1513 -7.1513 -6.4426 -6.4426 -6.3818 -6.3818 -6.0632 -6.0632 -5.9887 -5.9887 1.6841 1.6841 1.9354 1.9354 2.7034 2.7034 2.9262 2.9262 3.1816 3.1816 3.4407 3.4407 4.3990 4.3990 4.6733 4.6733 8.7524 8.7524 8.8958 8.8958 9.0498 9.0498 9.2541 9.2541 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 = 0.2000-0.2000 0.0000 ( 6500 PWs) bands (ev): -21.8619 -21.8619 -21.8463 -21.8463 -8.5534 -8.5534 -8.4818 -8.4818 -7.2100 -7.2100 -7.0102 -7.0102 -6.5649 -6.5649 -6.3892 -6.3892 -6.2288 -6.2288 -6.0924 -6.0924 2.0807 2.0807 2.3087 2.3087 2.6465 2.6465 2.9294 2.9294 3.2764 3.2764 3.6964 3.6964 4.1345 4.1345 4.6451 4.6451 8.4630 8.4630 8.6253 8.6253 8.7237 8.7237 8.8451 8.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.2046 ( 6528 PWs) bands (ev): -21.8614 -21.8614 -21.8467 -21.8467 -8.5524 -8.5524 -8.4963 -8.4963 -7.2427 -7.2427 -7.0055 -7.0055 -6.5373 -6.5373 -6.3935 -6.3935 -6.2106 -6.2106 -6.0584 -6.0584 1.9177 1.9177 2.1656 2.1656 2.6940 2.6940 2.9323 2.9323 3.2780 3.2780 3.4900 3.4900 4.2580 4.2580 4.8097 4.8097 8.6193 8.6193 8.7907 8.7907 8.8329 8.8329 9.1009 9.1009 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 =-0.2000 0.2000 0.2046 ( 6528 PWs) bands (ev): -21.8614 -21.8614 -21.8467 -21.8467 -8.5524 -8.5524 -8.4963 -8.4963 -7.2427 -7.2427 -7.0055 -7.0055 -6.5373 -6.5373 -6.3935 -6.3935 -6.2106 -6.2106 -6.0584 -6.0584 1.9177 1.9177 2.1656 2.1656 2.6940 2.6940 2.9323 2.9323 3.2780 3.2780 3.4900 3.4900 4.2580 4.2580 4.8097 4.8097 8.6193 8.6193 8.7907 8.7907 8.8329 8.8329 9.1009 9.1009 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 = 0.4000-0.2000-0.0000 ( 6516 PWs) bands (ev): -21.8536 -21.8536 -21.8477 -21.8477 -8.5559 -8.5559 -8.5293 -8.5293 -7.1747 -7.1747 -7.0937 -7.0937 -6.5224 -6.5224 -6.4290 -6.4290 -6.1708 -6.1708 -6.1123 -6.1123 2.0143 2.0143 2.1073 2.1073 2.7385 2.7385 2.9350 2.9350 3.0746 3.0746 3.4240 3.4240 4.2844 4.2844 4.5299 4.5299 8.4981 8.4981 8.6284 8.6284 9.0492 9.0492 9.4437 9.4439 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 =-0.2000-0.4000 0.2046 ( 6525 PWs) bands (ev): -21.8534 -21.8534 -21.8478 -21.8478 -8.5603 -8.5603 -8.5380 -8.5380 -7.2001 -7.2001 -7.1052 -7.1052 -6.4867 -6.4867 -6.4100 -6.4100 -6.1588 -6.1588 -6.0963 -6.0963 1.8711 1.8711 1.9935 1.9935 2.6832 2.6832 2.9395 2.9395 3.1729 3.1729 3.3689 3.3689 4.3107 4.3107 4.5346 4.5346 8.9380 8.9380 9.0657 9.0657 9.2894 9.2895 9.5924 9.5924 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 = 0.4000-0.2000 0.2046 ( 6525 PWs) bands (ev): -21.8534 -21.8534 -21.8478 -21.8478 -8.5603 -8.5603 -8.5380 -8.5380 -7.2001 -7.2001 -7.1052 -7.1052 -6.4867 -6.4867 -6.4100 -6.4100 -6.1588 -6.1588 -6.0963 -6.0963 1.8711 1.8711 1.9935 1.9935 2.6832 2.6832 2.9395 2.9395 3.1729 3.1729 3.3689 3.3689 4.3107 4.3107 4.5346 4.5346 8.9380 8.9380 9.0657 9.0657 9.2895 9.2895 9.5924 9.5924 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 =-0.4000 0.2000 0.2046 ( 6525 PWs) bands (ev): -21.8534 -21.8534 -21.8478 -21.8478 -8.5603 -8.5603 -8.5380 -8.5380 -7.2001 -7.2001 -7.1052 -7.1052 -6.4867 -6.4867 -6.4100 -6.4100 -6.1588 -6.1588 -6.0963 -6.0963 1.8711 1.8711 1.9935 1.9935 2.6832 2.6832 2.9395 2.9395 3.1729 3.1729 3.3689 3.3689 4.3107 4.3107 4.5346 4.5346 8.9380 8.9380 9.0657 9.0657 9.2894 9.2895 9.5924 9.5924 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 = 0.4000-0.4000 0.0000 ( 6532 PWs) bands (ev): -21.8485 -21.8485 -21.8462 -21.8462 -8.5340 -8.5340 -8.5261 -8.5261 -6.9954 -6.9954 -6.9606 -6.9606 -6.5809 -6.5809 -6.4616 -6.4616 -6.4181 -6.4181 -6.3394 -6.3394 2.0763 2.0763 2.2183 2.2183 2.8462 2.8462 3.0001 3.0001 3.2615 3.2615 3.4443 3.4443 4.0517 4.0517 4.1425 4.1425 8.4120 8.4120 8.6117 8.6117 10.0892 10.0893 10.2591 10.2596 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 = 0.4000-0.4000 0.2046 ( 6533 PWs) bands (ev): -21.8484 -21.8484 -21.8463 -21.8463 -8.5372 -8.5372 -8.5320 -8.5320 -7.0397 -7.0397 -6.9904 -6.9904 -6.5537 -6.5537 -6.4741 -6.4741 -6.3554 -6.3554 -6.3007 -6.3007 1.9970 1.9970 2.1791 2.1791 2.6961 2.6961 3.0094 3.0094 3.1695 3.1695 3.3245 3.3245 4.1786 4.1786 4.2635 4.2635 9.1119 9.1119 9.4592 9.4592 9.6684 9.6684 10.1089 10.1090 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 =-0.4000 0.4000 0.2046 ( 6533 PWs) bands (ev): -21.8484 -21.8484 -21.8463 -21.8463 -8.5372 -8.5372 -8.5320 -8.5320 -7.0397 -7.0397 -6.9904 -6.9904 -6.5537 -6.5537 -6.4741 -6.4741 -6.3554 -6.3554 -6.3007 -6.3007 1.9970 1.9970 2.1791 2.1791 2.6961 2.6961 3.0094 3.0094 3.1695 3.1695 3.3245 3.3245 4.1786 4.1786 4.2635 4.2635 9.1119 9.1119 9.4592 9.4592 9.6684 9.6684 10.1089 10.1089 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 6.2638 ev ! total energy = -195.21941855 Ry Harris-Foulkes estimate = -195.21941854 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -13.45944610 Ry hartree contribution = 19.84729188 Ry xc contribution = -73.62271562 Ry ewald contribution = -127.98454872 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BaHI.save init_run : 3.66s CPU 1.96s WALL ( 1 calls) electrons : 109.21s CPU 58.58s WALL ( 1 calls) Called by init_run: wfcinit : 2.72s CPU 1.40s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 92.98s CPU 49.91s WALL ( 9 calls) sum_band : 13.96s CPU 7.44s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.04s WALL ( 9 calls) newd : 2.23s CPU 1.19s WALL ( 9 calls) mix_rho : 0.07s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.07s WALL ( 456 calls) cegterg : 91.15s CPU 49.00s WALL ( 216 calls) Called by sum_band: sum_band:bec : 3.13s CPU 1.57s WALL ( 216 calls) addusdens : 0.55s CPU 0.37s WALL ( 9 calls) Called by *egterg: h_psi : 50.49s CPU 27.37s WALL ( 1075 calls) s_psi : 2.14s CPU 1.08s WALL ( 1075 calls) g_psi : 0.04s CPU 0.02s WALL ( 835 calls) cdiaghg : 33.77s CPU 18.08s WALL ( 1027 calls) cegterg:over : 3.11s CPU 1.61s WALL ( 835 calls) cegterg:upda : 1.83s CPU 0.92s WALL ( 835 calls) cegterg:last : 0.50s CPU 0.29s WALL ( 216 calls) cdiaghg:chol : 1.21s CPU 0.66s WALL ( 1027 calls) cdiaghg:inve : 0.42s CPU 0.24s WALL ( 1027 calls) cdiaghg:para : 2.29s CPU 1.32s WALL ( 2054 calls) Called by h_psi: h_psi:vloc : 45.56s CPU 24.76s WALL ( 1075 calls) h_psi:vnl : 4.90s CPU 2.58s WALL ( 1075 calls) add_vuspsi : 2.87s CPU 1.47s WALL ( 1075 calls) General routines calbec : 2.63s CPU 1.44s WALL ( 1291 calls) fft : 0.36s CPU 0.20s WALL ( 273 calls) ffts : 0.08s CPU 0.05s WALL ( 72 calls) fftw : 53.86s CPU 29.18s WALL ( 127136 calls) interpolate : 0.16s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 43.02s CPU 23.05s WALL ( 127481 calls) PWSCF : 1m58.08s CPU 1m 6.89s WALL This run was terminated on: 20:23:21 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=