Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9: 3:40 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 72 processors 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 46 12 2235 1634 232 Max 58 47 13 2240 1651 237 Sum 4149 3365 933 161079 118169 16911 bravais-lattice index = 14 lattice parameter (alat) = 17.3855 a.u. unit-cell volume = 4226.7239 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 172.0000 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)= 17.385479 celldm(2)= 1.000000 celldm(3)= 0.804348 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 0.804348 ) 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 1.243243 ) PseudoPot. # 1 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 P 5.00 30.97380 P( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3108108), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6216216), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3108108), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.6216216), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.3108108), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.6216216), wk = 0.0555556 k( 10) = ( 0.0000000 -0.3333333 0.3108108), wk = 0.1111111 k( 11) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( 0.3333333 -0.3333333 0.3108108), wk = 0.0555556 k( 13) = ( -0.3333333 0.3333333 0.3108108), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3333333 -0.6216216), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.3333333 0.2500000), wk = 0.1111111 k( 11) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0555556 k( 13) = ( -0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 161079 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 118169 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 420, 28) NL pseudopotentials 0.44 Mb ( 210, 136) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2237) G-vector shells 0.01 Mb ( 1147) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.72 Mb ( 420, 112) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.12 Mb ( 136, 2, 28) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 19.99937, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 25.0 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 2.0 total cpu time spent up to now is 7.7 secs total energy = -54.68348996 Ry Harris-Foulkes estimate = -54.69192999 Ry estimated scf accuracy < 0.01241488 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 5.0 total cpu time spent up to now is 12.6 secs total energy = -54.62444770 Ry Harris-Foulkes estimate = -54.92529593 Ry estimated scf accuracy < 7.99441203 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 7.4 total cpu time spent up to now is 17.8 secs total energy = -54.68841250 Ry Harris-Foulkes estimate = -54.69101019 Ry estimated scf accuracy < 0.07749622 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 20.3 secs total energy = -54.68978403 Ry Harris-Foulkes estimate = -54.69101753 Ry estimated scf accuracy < 0.07775701 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 22.8 secs total energy = -54.69032315 Ry Harris-Foulkes estimate = -54.69039796 Ry estimated scf accuracy < 0.00096465 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-06, avg # of iterations = 1.0 total cpu time spent up to now is 25.3 secs total energy = -54.69036886 Ry Harris-Foulkes estimate = -54.69036539 Ry estimated scf accuracy < 0.00000783 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-08, avg # of iterations = 8.1 total cpu time spent up to now is 31.5 secs total energy = -54.69044626 Ry Harris-Foulkes estimate = -54.69047893 Ry estimated scf accuracy < 0.00211241 Ry iteration # 8 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-08, avg # of iterations = 5.2 total cpu time spent up to now is 35.5 secs total energy = -54.69045505 Ry Harris-Foulkes estimate = -54.69046125 Ry estimated scf accuracy < 0.00009038 Ry iteration # 9 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 38.0 secs total energy = -54.69045651 Ry Harris-Foulkes estimate = -54.69045735 Ry estimated scf accuracy < 0.00001361 Ry iteration # 10 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 40.5 secs total energy = -54.69045705 Ry Harris-Foulkes estimate = -54.69045709 Ry estimated scf accuracy < 0.00000422 Ry iteration # 11 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 1.4 total cpu time spent up to now is 42.9 secs total energy = -54.69045713 Ry Harris-Foulkes estimate = -54.69045715 Ry estimated scf accuracy < 0.00000256 Ry iteration # 12 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 2.4 total cpu time spent up to now is 45.9 secs total energy = -54.69045750 Ry Harris-Foulkes estimate = -54.69045753 Ry estimated scf accuracy < 0.00000364 Ry iteration # 13 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.0 total cpu time spent up to now is 48.2 secs total energy = -54.69045752 Ry Harris-Foulkes estimate = -54.69045753 Ry estimated scf accuracy < 0.00000089 Ry iteration # 14 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-09, avg # of iterations = 5.4 total cpu time spent up to now is 52.5 secs total energy = -54.69045805 Ry Harris-Foulkes estimate = -54.69045808 Ry estimated scf accuracy < 0.00000252 Ry iteration # 15 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-09, avg # of iterations = 1.0 total cpu time spent up to now is 55.1 secs total energy = -54.69045796 Ry Harris-Foulkes estimate = -54.69045805 Ry estimated scf accuracy < 0.00000216 Ry iteration # 16 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-09, avg # of iterations = 1.0 total cpu time spent up to now is 57.6 secs total energy = -54.69045799 Ry Harris-Foulkes estimate = -54.69045799 Ry estimated scf accuracy < 0.00000018 Ry iteration # 17 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-10, avg # of iterations = 1.9 total cpu time spent up to now is 60.2 secs total energy = -54.69045800 Ry Harris-Foulkes estimate = -54.69045800 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 1.6 total cpu time spent up to now is 62.6 secs total energy = -54.69045800 Ry Harris-Foulkes estimate = -54.69045801 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 5.0 total cpu time spent up to now is 66.6 secs total energy = -54.69045802 Ry Harris-Foulkes estimate = -54.69045802 Ry estimated scf accuracy < 0.00000032 Ry iteration # 20 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 1.0 total cpu time spent up to now is 68.8 secs total energy = -54.69045802 Ry Harris-Foulkes estimate = -54.69045802 Ry estimated scf accuracy < 0.00000026 Ry iteration # 21 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 1.0 total cpu time spent up to now is 71.2 secs total energy = -54.69045802 Ry Harris-Foulkes estimate = -54.69045802 Ry estimated scf accuracy < 0.00000012 Ry iteration # 22 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 1.0 total cpu time spent up to now is 73.7 secs total energy = -54.69045802 Ry Harris-Foulkes estimate = -54.69045802 Ry estimated scf accuracy < 0.00000009 Ry iteration # 23 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 1.0 total cpu time spent up to now is 75.9 secs total energy = -54.69045802 Ry Harris-Foulkes estimate = -54.69045802 Ry estimated scf accuracy < 0.00000013 Ry iteration # 24 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 1.0 total cpu time spent up to now is 78.4 secs total energy = -54.69045802 Ry Harris-Foulkes estimate = -54.69045802 Ry estimated scf accuracy < 0.00000013 Ry iteration # 25 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 1.0 total cpu time spent up to now is 80.8 secs total energy = -54.69045802 Ry Harris-Foulkes estimate = -54.69045802 Ry estimated scf accuracy < 0.00000009 Ry iteration # 26 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 1.0 total cpu time spent up to now is 83.2 secs total energy = -54.69045802 Ry Harris-Foulkes estimate = -54.69045802 Ry estimated scf accuracy < 0.00000007 Ry iteration # 27 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 1.0 total cpu time spent up to now is 85.6 secs total energy = -54.69045802 Ry Harris-Foulkes estimate = -54.69045802 Ry estimated scf accuracy < 0.00000005 Ry iteration # 28 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 1.0 total cpu time spent up to now is 88.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14759 PWs) bands (ev): -12.6444 -12.6444 -12.6243 -12.6243 -12.6165 -12.6165 -12.6026 -12.6026 -4.3028 -4.3028 -4.3004 -4.3004 -4.2302 -4.2302 -4.1785 -4.1785 -4.1760 -4.1760 -4.1139 -4.1139 -4.1020 -4.1020 -4.0488 -4.0488 -3.9929 -3.9929 -3.9925 -3.9925 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 0.9998 0.9998 0.9923 0.9923 0.9908 0.9908 0.5299 0.5299 0.3194 0.3194 0.0093 0.0093 0.0002 0.0002 0.0002 0.0002 k = 0.0000 0.0000 0.3108 ( 14818 PWs) bands (ev): -12.6422 -12.6422 -12.6241 -12.6241 -12.6173 -12.6173 -12.6035 -12.6035 -4.2810 -4.2810 -4.2773 -4.2773 -4.2233 -4.2233 -4.1727 -4.1727 -4.1724 -4.1724 -4.1250 -4.1250 -4.1130 -4.1130 -4.0810 -4.0810 -4.0223 -4.0223 -4.0064 -4.0064 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 0.9997 0.9997 0.9883 0.9883 0.9880 0.9880 0.7170 0.7170 0.5128 0.5128 0.0907 0.0907 0.0013 0.0013 0.0004 0.0004 k = 0.0000 0.0000-0.6216 ( 14794 PWs) bands (ev): -12.6396 -12.6396 -12.6240 -12.6240 -12.6185 -12.6185 -12.6044 -12.6044 -4.2521 -4.2521 -4.2421 -4.2421 -4.2212 -4.2212 -4.1762 -4.1762 -4.1503 -4.1503 -4.1424 -4.1424 -4.1285 -4.1285 -4.1232 -4.1232 -4.0463 -4.0463 -4.0177 -4.0177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9909 0.9909 0.9422 0.9422 0.9014 0.9014 0.7670 0.7670 0.6896 0.6896 0.0078 0.0078 0.0010 0.0010 k = 0.0000 0.3333-0.0000 ( 14751 PWs) bands (ev): -12.6386 -12.6386 -12.6277 -12.6277 -12.6147 -12.6147 -12.6068 -12.6068 -4.2776 -4.2776 -4.2444 -4.2444 -4.2370 -4.2370 -4.1896 -4.1896 -4.1860 -4.1860 -4.1355 -4.1355 -4.0791 -4.0791 -4.0512 -4.0512 -4.0263 -4.0263 -4.0215 -4.0215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9966 0.9966 0.9956 0.9956 0.8464 0.8464 0.0802 0.0802 0.0111 0.0111 0.0018 0.0018 0.0013 0.0013 k = 0.0000 0.3333 0.3108 ( 14769 PWs) bands (ev): -12.6371 -12.6371 -12.6273 -12.6273 -12.6152 -12.6152 -12.6076 -12.6076 -4.2607 -4.2607 -4.2509 -4.2509 -4.2360 -4.2360 -4.2005 -4.2005 -4.1898 -4.1898 -4.1630 -4.1630 -4.0694 -4.0694 -4.0632 -4.0632 -4.0227 -4.0227 -4.0128 -4.0128 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 0.9999 0.9999 0.9985 0.9985 0.9966 0.9966 0.9765 0.9765 0.0409 0.0409 0.0262 0.0262 0.0014 0.0014 0.0007 0.0007 k = 0.0000 0.3333-0.6216 ( 14790 PWs) bands (ev): -12.6353 -12.6353 -12.6269 -12.6269 -12.6160 -12.6160 -12.6084 -12.6084 -4.2591 -4.2591 -4.2427 -4.2427 -4.2303 -4.2303 -4.2094 -4.2094 -4.2016 -4.2016 -4.1845 -4.1845 -4.0655 -4.0655 -4.0566 -4.0566 -4.0352 -4.0352 -4.0181 -4.0181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9992 0.9992 0.9986 0.9986 0.9951 0.9951 0.0310 0.0310 0.0164 0.0164 0.0034 0.0034 0.0010 0.0010 k = 0.3333 0.3333-0.0000 ( 14781 PWs) bands (ev): -12.6334 -12.6334 -12.6258 -12.6258 -12.6174 -12.6174 -12.6113 -12.6113 -4.2523 -4.2523 -4.2367 -4.2367 -4.2153 -4.2153 -4.1944 -4.1944 -4.1772 -4.1772 -4.1273 -4.1273 -4.0962 -4.0962 -4.0573 -4.0573 -4.0443 -4.0443 -4.0304 -4.0304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9976 0.9976 0.9916 0.9916 0.7509 0.7509 0.2346 0.2346 0.0172 0.0172 0.0067 0.0067 0.0024 0.0024 k = 0.3333 0.3333 0.3108 ( 14774 PWs) bands (ev): -12.6324 -12.6324 -12.6256 -12.6256 -12.6175 -12.6175 -12.6117 -12.6117 -4.2784 -4.2784 -4.2566 -4.2566 -4.2428 -4.2428 -4.2106 -4.2106 -4.1655 -4.1655 -4.1229 -4.1229 -4.0965 -4.0965 -4.0486 -4.0486 -4.0407 -4.0407 -4.0114 -4.0114 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 0.9999 0.9999 0.9993 0.9993 0.9803 0.9803 0.6853 0.6853 0.2384 0.2384 0.0092 0.0092 0.0051 0.0051 0.0006 0.0006 k = 0.3333 0.3333-0.6216 ( 14778 PWs) bands (ev): -12.6313 -12.6313 -12.6254 -12.6254 -12.6177 -12.6177 -12.6122 -12.6122 -4.2978 -4.2978 -4.2723 -4.2723 -4.2620 -4.2620 -4.2423 -4.2423 -4.1555 -4.1555 -4.1123 -4.1123 -4.0936 -4.0936 -4.0457 -4.0457 -4.0287 -4.0287 -4.0029 -4.0029 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 0.9999 0.9999 0.9598 0.9598 0.4997 0.4997 0.2012 0.2012 0.0074 0.0074 0.0021 0.0021 0.0003 0.0003 k = 0.0000-0.3333 0.3108 ( 14769 PWs) bands (ev): -12.6371 -12.6371 -12.6273 -12.6273 -12.6152 -12.6152 -12.6076 -12.6076 -4.2607 -4.2607 -4.2509 -4.2509 -4.2360 -4.2360 -4.2005 -4.2005 -4.1898 -4.1898 -4.1630 -4.1630 -4.0694 -4.0694 -4.0632 -4.0632 -4.0227 -4.0227 -4.0128 -4.0128 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 0.9999 0.9999 0.9985 0.9985 0.9966 0.9966 0.9765 0.9765 0.0409 0.0409 0.0262 0.0262 0.0014 0.0014 0.0007 0.0007 k = 0.3333-0.3333-0.0000 ( 14781 PWs) bands (ev): -12.6334 -12.6334 -12.6258 -12.6258 -12.6174 -12.6174 -12.6113 -12.6113 -4.2523 -4.2523 -4.2367 -4.2367 -4.2153 -4.2153 -4.1944 -4.1944 -4.1772 -4.1772 -4.1273 -4.1273 -4.0962 -4.0962 -4.0573 -4.0573 -4.0443 -4.0443 -4.0304 -4.0304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9976 0.9976 0.9916 0.9916 0.7509 0.7509 0.2346 0.2346 0.0172 0.0172 0.0067 0.0067 0.0024 0.0024 k = 0.3333-0.3333 0.3108 ( 14774 PWs) bands (ev): -12.6324 -12.6324 -12.6256 -12.6256 -12.6175 -12.6175 -12.6117 -12.6117 -4.2784 -4.2784 -4.2566 -4.2566 -4.2428 -4.2428 -4.2106 -4.2106 -4.1655 -4.1655 -4.1229 -4.1229 -4.0965 -4.0965 -4.0486 -4.0486 -4.0407 -4.0407 -4.0114 -4.0114 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 0.9999 0.9999 0.9993 0.9993 0.9803 0.9803 0.6853 0.6853 0.2384 0.2384 0.0092 0.0092 0.0051 0.0051 0.0006 0.0006 k =-0.3333 0.3333 0.3108 ( 14774 PWs) bands (ev): -12.6324 -12.6324 -12.6256 -12.6256 -12.6175 -12.6175 -12.6117 -12.6117 -4.2784 -4.2784 -4.2566 -4.2566 -4.2428 -4.2428 -4.2106 -4.2106 -4.1655 -4.1655 -4.1229 -4.1229 -4.0965 -4.0965 -4.0486 -4.0486 -4.0407 -4.0407 -4.0114 -4.0114 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 0.9999 0.9999 0.9993 0.9993 0.9803 0.9803 0.6853 0.6853 0.2384 0.2384 0.0092 0.0092 0.0051 0.0051 0.0006 0.0006 k = 0.3333-0.3333-0.6216 ( 14778 PWs) bands (ev): -12.6313 -12.6313 -12.6254 -12.6254 -12.6177 -12.6177 -12.6122 -12.6122 -4.2978 -4.2978 -4.2723 -4.2723 -4.2620 -4.2620 -4.2423 -4.2423 -4.1555 -4.1555 -4.1123 -4.1123 -4.0936 -4.0936 -4.0457 -4.0457 -4.0287 -4.0287 -4.0029 -4.0029 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 0.9999 0.9999 0.9598 0.9598 0.4997 0.4997 0.2012 0.2012 0.0074 0.0074 0.0021 0.0021 0.0003 0.0003 the Fermi energy is -4.1123 ev ! total energy = -54.69045802 Ry Harris-Foulkes estimate = -54.69045802 Ry estimated scf accuracy < 2.3E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -26.44756712 Ry hartree contribution = 15.54914456 Ry xc contribution = -15.71527799 Ry ewald contribution = -28.07470661 Ry smearing contrib. (-TS) = -0.00205086 Ry convergence has been achieved in 28 iterations Writing output data file P.save init_run : 1.44s CPU 1.53s WALL ( 1 calls) electrons : 84.82s CPU 85.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.02s CPU 1.05s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 68.38s CPU 68.93s WALL ( 29 calls) sum_band : 14.02s CPU 14.10s WALL ( 29 calls) v_of_rho : 0.26s CPU 0.27s WALL ( 29 calls) v_h : 0.03s CPU 0.03s WALL ( 29 calls) v_xc : 0.24s CPU 0.24s WALL ( 29 calls) newd : 1.78s CPU 1.80s WALL ( 29 calls) mix_rho : 0.23s CPU 0.24s WALL ( 29 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.11s WALL ( 826 calls) cegterg : 65.19s CPU 65.57s WALL ( 406 calls) Called by sum_band: sum_band:bec : 1.62s CPU 1.63s WALL ( 406 calls) addusdens : 0.98s CPU 0.99s WALL ( 29 calls) Called by *egterg: h_psi : 49.58s CPU 49.84s WALL ( 1307 calls) s_psi : 0.87s CPU 0.82s WALL ( 1307 calls) g_psi : 0.05s CPU 0.04s WALL ( 887 calls) cdiaghg : 11.93s CPU 12.00s WALL ( 1279 calls) cegterg:over : 1.11s CPU 1.15s WALL ( 887 calls) cegterg:upda : 0.90s CPU 0.97s WALL ( 887 calls) cegterg:last : 0.50s CPU 0.45s WALL ( 433 calls) cdiaghg:chol : 0.48s CPU 0.51s WALL ( 1279 calls) cdiaghg:inve : 0.09s CPU 0.11s WALL ( 1279 calls) cdiaghg:para : 1.48s CPU 1.48s WALL ( 2558 calls) Called by h_psi: h_psi:vloc : 47.26s CPU 47.44s WALL ( 1307 calls) h_psi:vnl : 2.30s CPU 2.35s WALL ( 1307 calls) add_vuspsi : 1.08s CPU 1.02s WALL ( 1307 calls) General routines calbec : 1.68s CPU 1.78s WALL ( 1713 calls) fft : 0.78s CPU 0.80s WALL ( 893 calls) ffts : 0.19s CPU 0.21s WALL ( 232 calls) fftw : 56.54s CPU 56.69s WALL ( 133264 calls) interpolate : 0.45s CPU 0.46s WALL ( 232 calls) Parallel routines fft_scatter : 46.28s CPU 46.41s WALL ( 134389 calls) PWSCF : 1m29.28s CPU 1m30.74s WALL This run was terminated on: 9: 5:11 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=