Program PWSCF v.6.0 starts on 5Feb2017 at 20:54:47 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 Serial multi-threaded version, running on 1 processor cores 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 121 6657 6657 1215 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.142069 ) 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 0.875604 ) PseudoPot. # 1 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ./B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Mg 2.00 24.30500 Mg( 1.00) B 3.00 10.81100 B ( 1.00) 24 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 [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 ) ( 1 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 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group D_6h(6/mmm) there are 12 classes the character table: E 2C6 2C3 C2 3C2' 3C2'' i 2S3 2S6 s_h 3s_d 3s_v A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 B_1g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 B_2g 1.00 -1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_1g 2.00 1.00 -1.00 -2.00 0.00 0.00 2.00 1.00 -1.00 -2.00 0.00 0.00 E_2g 2.00 -1.00 -1.00 2.00 0.00 0.00 2.00 -1.00 -1.00 2.00 0.00 0.00 A_1u 1.00 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 B_1u 1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 E_1u 2.00 1.00 -1.00 -2.00 0.00 0.00 -2.00 -1.00 1.00 2.00 0.00 0.00 E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] C2 2 180 deg rotation - cart. axis [0,0,1] 3C2' 4 12 11 180 deg rotation - cart. axis [1,0,0] 3C2'' 3 9 10 180 deg rotation - cart. axis [0,1,0] i 13 inversion 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] s_h 14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_d 16 24 23 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 15 21 22 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes site n. atom positions (alat units) 1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 ) 3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 B tau( 2) = ( 0.3333333 0.6666667 0.5000000 ) 3 B tau( 3) = ( 0.6666667 0.3333333 0.5000000 ) number of k points= 28 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1459339), wk = 0.0185185 k( 3) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0185185 k( 4) = ( 0.0000000 0.0000000 -0.4378018), wk = 0.0092593 k( 5) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1924501 0.1459339), wk = 0.1111111 k( 7) = ( 0.0000000 0.1924501 0.2918678), wk = 0.1111111 k( 8) = ( 0.0000000 0.1924501 -0.4378018), wk = 0.0555556 k( 9) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556 k( 10) = ( 0.0000000 0.3849002 0.1459339), wk = 0.1111111 k( 11) = ( 0.0000000 0.3849002 0.2918678), wk = 0.1111111 k( 12) = ( 0.0000000 0.3849002 -0.4378018), wk = 0.0555556 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 14) = ( 0.0000000 -0.5773503 0.1459339), wk = 0.0555556 k( 15) = ( 0.0000000 -0.5773503 0.2918678), wk = 0.0555556 k( 16) = ( 0.0000000 -0.5773503 -0.4378018), wk = 0.0277778 k( 17) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556 k( 18) = ( 0.1666667 0.2886751 0.1459339), wk = 0.1111111 k( 19) = ( 0.1666667 0.2886751 0.2918678), wk = 0.1111111 k( 20) = ( 0.1666667 0.2886751 -0.4378018), wk = 0.0555556 k( 21) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1111111 k( 22) = ( 0.1666667 0.4811252 0.1459339), wk = 0.2222222 k( 23) = ( 0.1666667 0.4811252 0.2918678), wk = 0.2222222 k( 24) = ( 0.1666667 0.4811252 -0.4378018), wk = 0.1111111 k( 25) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.5773503 0.1459339), wk = 0.0370370 k( 27) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0370370 k( 28) = ( 0.3333333 0.5773503 -0.4378018), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0185185 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0092593 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1111111 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0555556 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.1111111 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.2222222 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27) Estimated max dynamical RAM per process > 7.31MB Initial potential from superposition of free atoms starting charge 7.99827, renormalised to 8.00000 Starting wfc are 12 randomized atomic wfcs total cpu time spent up to now is 0.4 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 0.9 secs total energy = -13.47927560 Ry Harris-Foulkes estimate = -13.70766325 Ry estimated scf accuracy < 0.33234753 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-03, avg # of iterations = 2.5 total cpu time spent up to now is 1.3 secs total energy = -13.56014045 Ry Harris-Foulkes estimate = -13.59287005 Ry estimated scf accuracy < 0.05869524 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-04, avg # of iterations = 1.8 total cpu time spent up to now is 1.7 secs total energy = -13.57490748 Ry Harris-Foulkes estimate = -13.57532223 Ry estimated scf accuracy < 0.00098661 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.0 total cpu time spent up to now is 2.1 secs total energy = -13.57513993 Ry Harris-Foulkes estimate = -13.57514071 Ry estimated scf accuracy < 0.00001968 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 1.7 total cpu time spent up to now is 2.5 secs total energy = -13.57514160 Ry Harris-Foulkes estimate = -13.57514240 Ry estimated scf accuracy < 0.00000141 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 1.9 total cpu time spent up to now is 2.8 secs total energy = -13.57514192 Ry Harris-Foulkes estimate = -13.57514193 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3.2 secs total energy = -13.57514192 Ry Harris-Foulkes estimate = -13.57514192 Ry estimated scf accuracy < 3.1E-09 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 1.9 total cpu time spent up to now is 3.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev): -4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6203 occupation numbers 1.0000 1.0000 -0.0194 -0.0194 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.0000 0.1459 ( 829 PWs) bands (ev): -4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734 occupation numbers 1.0000 1.0000 -0.0352 -0.0352 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev): -4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639 occupation numbers 1.0000 1.0000 -0.0111 -0.0111 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.0000-0.4378 ( 830 PWs) bands (ev): -3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3718 occupation numbers 1.0000 1.0000 -0.0033 -0.0033 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.1925 0.0000 ( 828 PWs) bands (ev): -4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614 occupation numbers 1.0000 1.0000 1.0000 1.0015 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.1925 0.1459 ( 824 PWs) bands (ev): -4.1817 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675 occupation numbers 1.0000 1.0000 1.0000 1.0051 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.1925 0.2919 ( 832 PWs) bands (ev): -3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179 occupation numbers 1.0000 1.0000 1.0000 1.0279 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.1925-0.4378 ( 836 PWs) bands (ev): -3.1489 0.5073 6.3775 7.2876 12.7525 14.0595 16.1707 17.7204 occupation numbers 1.0000 1.0000 1.0000 1.0344 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.3849 0.0000 ( 838 PWs) bands (ev): -2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909 occupation numbers 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.3849 0.1459 ( 834 PWs) bands (ev): -2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059 occupation numbers 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev): -2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.3849-0.4378 ( 840 PWs) bands (ev): -1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000-0.5774 0.0000 ( 848 PWs) bands (ev): -1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586 occupation numbers 1.0000 1.0000 1.0000 0.0430 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000-0.5774 0.1459 ( 848 PWs) bands (ev): -0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367 occupation numbers 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000-0.5774 0.2919 ( 820 PWs) bands (ev): -0.2886 0.2991 4.6592 5.5389 6.9465 12.7943 16.7359 17.9516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0018 -0.0000 -0.0000 -0.0000 k = 0.0000-0.5774-0.4378 ( 820 PWs) bands (ev): 0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 k = 0.1667 0.2887 0.0000 ( 846 PWs) bands (ev): -3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799 occupation numbers 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1667 0.2887 0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 occupation numbers 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1667 0.2887 0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1667 0.2887-0.4378 ( 842 PWs) bands (ev): -2.2750 1.5717 4.6397 5.4331 10.1142 14.5194 15.2266 16.7189 occupation numbers 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1667 0.4811 0.0000 ( 840 PWs) bands (ev): -1.6315 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013 occupation numbers 1.0000 1.0000 1.0000 0.4434 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1667 0.4811 0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 occupation numbers 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1667 0.4811 0.2919 ( 835 PWs) bands (ev): -0.9147 1.6955 4.0880 4.3998 7.8157 13.2602 15.1455 17.7314 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0113 -0.0000 -0.0000 -0.0000 k = 0.1667 0.4811-0.4378 ( 832 PWs) bands (ev): -0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0081 -0.0000 -0.0000 -0.0000 k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev): 0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733 occupation numbers 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3333 0.5774 0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4472 15.4472 occupation numbers 1.0000 1.0000 1.0000 -0.0263 -0.0263 -0.0000 -0.0000 -0.0000 k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 k = 0.3333 0.5774-0.4378 ( 834 PWs) bands (ev): 1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3929 19.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 the Fermi energy is 7.5995 ev ! total energy = -13.57514192 Ry Harris-Foulkes estimate = -13.57514192 Ry estimated scf accuracy < 1.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 4.61463534 Ry hartree contribution = 1.94684327 Ry xc contribution = -5.73125575 Ry ewald contribution = -14.40556183 Ry smearing contrib. (-TS) = 0.00019703 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000001 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000001 0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -102.55 -0.00073484 0.00000000 0.00000000 -108.10 0.00 0.00 0.00000000 -0.00073484 0.00000000 0.00 -108.10 0.00 0.00000000 0.00000000 -0.00062171 0.00 0.00 -91.46 kinetic stress (kbar) 4562.21 0.00 -0.00 0.00 4562.21 0.00 -0.00 0.00 4267.61 local stress (kbar) -3681.17 -0.00 -0.00 -0.00 -3681.17 0.00 -0.00 0.00 2415.44 nonloc. stress (kbar) 1511.89 0.00 0.00 0.00 1511.89 0.00 0.00 0.00 1468.83 hartree stress (kbar) 1167.25 -0.00 -0.00 -0.00 1167.25 0.00 -0.00 0.00 -870.24 exc-cor stress (kbar) -948.52 0.00 0.00 0.00 -948.52 0.00 0.00 0.00 -948.52 corecor stress (kbar) -340.77 -0.00 0.00 -0.00 -340.77 0.00 0.00 0.00 -347.85 ewald stress (kbar) -2378.99 0.00 0.00 0.00 -2378.99 0.00 0.00 0.00 -6076.73 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file MgB2.save init_run : 0.26s CPU 0.27s WALL ( 1 calls) electrons : 3.13s CPU 3.19s WALL ( 1 calls) forces : 0.03s CPU 0.03s WALL ( 1 calls) stress : 0.14s CPU 0.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.21s CPU 0.22s WALL ( 1 calls) wfcinit:atom : 0.01s CPU 0.01s WALL ( 28 calls) wfcinit:wfcr : 0.17s CPU 0.18s WALL ( 28 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 2.63s CPU 2.67s WALL ( 8 calls) sum_band : 0.47s CPU 0.48s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 532 calls) cegterg : 2.56s CPU 2.60s WALL ( 224 calls) Called by sum_band: Called by *egterg: h_psi : 2.23s CPU 2.26s WALL ( 756 calls) g_psi : 0.02s CPU 0.02s WALL ( 504 calls) cdiaghg : 0.08s CPU 0.09s WALL ( 728 calls) cegterg:over : 0.14s CPU 0.14s WALL ( 504 calls) cegterg:upda : 0.11s CPU 0.11s WALL ( 504 calls) cegterg:last : 0.06s CPU 0.06s WALL ( 224 calls) Called by h_psi: h_psi:pot : 2.22s CPU 2.25s WALL ( 756 calls) h_psi:calbec : 0.05s CPU 0.04s WALL ( 756 calls) vloc_psi : 2.12s CPU 2.15s WALL ( 756 calls) add_vuspsi : 0.05s CPU 0.05s WALL ( 756 calls) General routines calbec : 0.06s CPU 0.05s WALL ( 896 calls) fft : 0.01s CPU 0.01s WALL ( 43 calls) fftw : 2.27s CPU 2.27s WALL ( 11334 calls) PWSCF : 3.63s CPU 3.97s WALL This run was terminated on: 20:54:51 5Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=