Program PWSCF v.5.1 starts on 1Dec2016 at 14:59:38 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 1 processors 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 439 187 61 34635 8731 1759 bravais-lattice index = 4 lattice parameter (alat) = 4.6510 a.u. unit-cell volume = 395.2799 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 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) Non magnetic calculation with spin-orbit celldm(1)= 4.650994 celldm(2)= 0.000000 celldm(3)= 4.536666 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 4.536666 ) 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 0.220426 ) PseudoPot. # 1 for C read from file: ./C.rel-pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: dbdb72046d6d62541592656eee1b6ff4 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) 12 Sym. Ops. (no 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -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 = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( -0.0000000 0.5773503 0.0000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.3333333 0.6666667 0.0000000 ) number of k points= 12 gaussian smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457 k( 2) = ( 0.0000000 0.1283001 0.0000000), wk = 0.0740741 k( 3) = ( 0.0000000 0.2566001 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0740741 k( 5) = ( 0.0000000 0.5132002 0.0000000), wk = 0.0740741 k( 6) = ( 0.1111111 0.1924501 0.0000000), wk = 0.0740741 k( 7) = ( 0.1111111 0.3207501 0.0000000), wk = 0.1481481 k( 8) = ( 0.1111111 0.4490502 0.0000000), wk = 0.1481481 k( 9) = ( 0.1111111 0.5773503 0.0000000), wk = 0.0740741 k( 10) = ( 0.2222222 0.3849002 0.0000000), wk = 0.0740741 k( 11) = ( 0.2222222 0.5132002 0.0000000), wk = 0.1481481 k( 12) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0246914 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457 k( 2) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0740741 k( 3) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 5) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0740741 k( 6) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0740741 k( 7) = ( 0.1111111 0.2222222 0.0000000), wk = 0.1481481 k( 8) = ( 0.1111111 0.3333333 0.0000000), wk = 0.1481481 k( 9) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0740741 k( 10) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0740741 k( 11) = ( 0.2222222 0.3333333 0.0000000), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0246914 Dense grid: 34635 G-vectors FFT dimensions: ( 25, 25, 120) Smooth grid: 8731 G-vectors FFT dimensions: ( 18, 18, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.70 Mb ( 2226, 50) NL pseudopotentials 0.48 Mb ( 1113, 28) Each V/rho on FFT grid 1.14 Mb ( 75000) Each G-vector array 0.26 Mb ( 34635) G-vector shells 0.01 Mb ( 1817) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.79 Mb ( 2226, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.04 Mb ( 28, 2, 50) Arrays for rho mixing 9.16 Mb ( 75000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 negative rho (up, down): 2.081E-05 0.000E+00 Starting wfc are 16 randomized atomic wfcs + 34 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 56.7 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 negative rho (up, down): 4.305E-06 0.000E+00 total cpu time spent up to now is 22.9 secs total energy = -23.86493607 Ry Harris-Foulkes estimate = -23.98779746 Ry estimated scf accuracy < 0.20435232 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 2.1 negative rho (up, down): 1.775E-06 0.000E+00 total cpu time spent up to now is 29.7 secs total energy = -23.89633747 Ry Harris-Foulkes estimate = -23.89660856 Ry estimated scf accuracy < 0.00246660 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-05, avg # of iterations = 5.0 negative rho (up, down): 2.050E-05 0.000E+00 total cpu time spent up to now is 40.7 secs total energy = -23.89773847 Ry Harris-Foulkes estimate = -23.89769427 Ry estimated scf accuracy < 0.00016847 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 2.0 negative rho (up, down): 6.109E-06 0.000E+00 total cpu time spent up to now is 47.2 secs total energy = -23.89774552 Ry Harris-Foulkes estimate = -23.89774745 Ry estimated scf accuracy < 0.00000672 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-08, avg # of iterations = 2.1 negative rho (up, down): 3.698E-06 0.000E+00 total cpu time spent up to now is 54.2 secs total energy = -23.89774711 Ry Harris-Foulkes estimate = -23.89774936 Ry estimated scf accuracy < 0.00000723 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-08, avg # of iterations = 1.0 negative rho (up, down): 3.079E-06 0.000E+00 total cpu time spent up to now is 61.3 secs total energy = -23.89774821 Ry Harris-Foulkes estimate = -23.89774819 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-10, avg # of iterations = 3.8 negative rho (up, down): 3.031E-06 0.000E+00 total cpu time spent up to now is 71.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1075 PWs) bands (ev): -20.4082 -20.4082 -8.4870 -8.4870 -3.8843 -3.8843 -3.8752 -3.8752 2.2414 2.2414 3.5574 3.5574 4.2967 4.2967 7.5156 7.5156 7.5234 7.5234 8.1006 8.1006 9.5817 9.5817 10.6748 10.6748 11.7901 11.7901 15.3530 15.3530 17.5178 17.5178 21.7289 21.7289 24.6009 24.6009 27.4335 27.4335 27.4335 27.4335 28.0405 28.0405 30.8562 30.8562 30.8562 30.8562 31.6378 31.6378 34.4337 34.4337 34.4342 34.4342 occupation numbers 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0000 ( 1061 PWs) bands (ev): -20.1161 -20.1161 -8.1392 -8.1392 -4.9961 -4.9961 -4.4498 -4.4498 2.6411 2.6411 3.9550 3.9550 4.6942 4.6942 7.6003 7.6003 8.4830 8.4830 8.7394 8.7394 9.7042 9.7042 9.9828 9.9828 12.3415 12.3415 15.6784 15.6784 17.9027 17.9027 22.5993 22.5993 23.7305 23.7305 25.5319 25.5319 26.0020 26.0020 28.3525 28.3525 28.4246 28.4246 29.9055 29.9055 30.3542 30.3542 30.4035 30.4035 31.4638 31.4638 occupation numbers 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0000 ( 1087 PWs) bands (ev): -19.2460 -19.2460 -7.5647 -7.5647 -7.1085 -7.1085 -5.6195 -5.6195 3.8391 3.8391 5.1368 5.1368 5.8838 5.8838 7.2299 7.2299 7.3724 7.3724 9.6333 9.6333 11.1518 11.1518 11.7354 11.7354 13.9519 13.9519 16.5074 16.5074 19.0145 19.0145 20.5617 20.5617 22.1214 22.1214 23.2773 23.2773 23.8566 23.8566 24.2128 24.2128 25.5102 25.5102 26.7872 26.7872 29.0355 29.0355 29.0943 29.0943 29.4911 29.4911 occupation numbers 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0000 ( 1093 PWs) bands (ev): -17.8186 -17.8186 -10.5015 -10.5015 -6.6459 -6.6459 -5.4766 -5.4766 4.1120 4.1120 5.8238 5.8238 6.9187 6.9187 7.1476 7.1476 7.9039 7.9039 11.4795 11.4795 13.0635 13.0635 15.0065 15.0065 15.4885 15.4885 16.3740 16.3740 17.7105 17.7105 18.3945 18.3945 19.6791 19.6791 20.6281 20.6281 20.7804 20.7804 21.7093 21.7093 24.0611 24.0611 24.2473 24.2473 26.7753 26.7753 27.3782 27.3782 28.3627 28.3628 occupation numbers 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0000 ( 1099 PWs) bands (ev): -15.9090 -15.9090 -13.2529 -13.2529 -7.2135 -7.2135 -3.6242 -3.6242 1.4002 1.4002 6.6315 6.6315 8.6048 8.6048 9.8549 9.8549 10.6546 10.6546 12.0477 12.0477 13.0491 13.0491 14.0535 14.0535 14.1208 14.1208 15.6504 15.6504 16.7177 16.7177 18.3022 18.3022 18.6410 18.6410 19.5788 19.5788 20.9162 20.9162 21.4386 21.4386 22.9224 22.9224 23.0173 23.0173 26.3988 26.3988 26.4740 26.4740 26.4778 26.4778 occupation numbers 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0000 ( 1082 PWs) bands (ev): -19.5350 -19.5350 -7.4490 -7.4490 -6.5684 -6.5684 -5.6056 -5.6056 3.4405 3.4405 4.7476 4.7476 5.4904 5.4904 8.0252 8.0252 8.2085 8.2085 9.2396 9.2396 9.7960 9.7960 10.7717 10.7717 13.8236 13.8236 16.2179 16.2179 18.6497 18.6497 20.7770 20.7770 23.4933 23.4933 24.6124 24.6124 25.4280 25.4280 26.0707 26.0707 26.0796 26.0796 27.4679 27.4679 27.6266 27.6266 27.9856 27.9856 28.0389 28.0389 occupation numbers 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0000 ( 1099 PWs) bands (ev): -18.3864 -18.3864 -9.0247 -9.0247 -6.9995 -6.9995 -6.1086 -6.1086 5.0357 5.0357 5.3758 5.3758 6.3384 6.3384 7.0768 7.0768 8.3436 8.3436 10.6972 10.6972 11.8963 11.8963 12.3364 12.3364 16.1489 16.1489 16.3795 16.3795 19.0351 19.0351 19.9290 19.9290 20.1490 20.1490 21.2758 21.2758 21.9106 21.9106 23.3059 23.3059 23.7556 23.7556 25.0724 25.0724 25.7313 25.7313 26.1837 26.1837 26.7231 26.7231 occupation numbers 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0000 ( 1103 PWs) bands (ev): -16.7068 -16.7068 -11.7906 -11.7906 -7.8848 -7.8848 -4.2715 -4.2715 2.5157 2.5157 7.4015 7.4015 7.9972 7.9972 8.6455 8.6455 9.4769 9.4769 12.5071 12.5071 13.6020 13.6020 14.5603 14.5603 14.7404 14.7404 15.7274 15.7274 16.9940 16.9940 17.1907 17.1907 19.8897 19.8897 20.3797 20.3797 21.0850 21.0850 21.6094 21.6094 22.2440 22.2440 23.0397 23.0397 23.9259 23.9259 24.1669 24.1669 25.1791 25.1791 occupation numbers 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0000 ( 1104 PWs) bands (ev): -14.9575 -14.9575 -13.9407 -13.9407 -8.1861 -8.1861 -2.9302 -2.9302 0.7808 0.7808 7.8343 7.8343 10.4493 10.4493 10.6004 10.6004 11.1571 11.1571 11.9114 11.9114 12.5392 12.5392 12.6275 12.6275 14.1332 14.1332 16.3649 16.3649 16.7631 16.7631 17.3349 17.3349 18.1725 18.1725 19.0135 19.0135 21.6838 21.6838 22.1178 22.1178 22.1783 22.1783 22.8673 22.8673 23.5716 23.5716 23.8371 23.8371 24.2735 24.2735 occupation numbers 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0000 ( 1104 PWs) bands (ev): -16.9829 -16.9829 -10.5418 -10.5418 -9.0199 -9.0199 -4.5194 -4.5194 3.1445 3.1445 7.0186 7.0186 8.1895 8.1895 9.0595 9.0595 10.6603 10.6603 11.5261 11.5261 11.8940 11.8940 14.1958 14.1958 14.5137 14.5137 17.8003 17.8003 18.2617 18.2617 18.9919 18.9919 19.5591 19.5591 19.6210 19.6210 20.1788 20.1788 21.0561 21.0561 21.2928 21.2928 21.5571 21.5571 23.1067 23.1067 24.6654 24.6654 25.3151 25.3151 occupation numbers 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0000 ( 1113 PWs) bands (ev): -15.1287 -15.1287 -12.6595 -12.6595 -10.0249 -10.0249 -2.6363 -2.6363 0.8940 0.8940 9.7296 9.7296 10.0921 10.0921 10.7053 10.7053 11.7901 11.7901 12.1608 12.1608 12.6101 12.6101 14.6885 14.6885 15.0052 15.0052 16.2276 16.2276 16.3278 16.3278 16.8570 16.8570 17.4712 17.4712 18.5573 18.5573 19.4041 19.4041 20.0176 20.0176 20.4355 20.4355 21.9804 21.9804 22.5802 22.5802 23.1944 23.1944 24.1702 24.1702 occupation numbers 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0000 ( 1086 PWs) bands (ev): -13.4625 -13.4624 -13.4604 -13.4604 -11.4406 -11.4406 -0.8213 -0.8213 -0.8212 -0.8212 9.7863 9.7863 12.0599 12.0600 12.0637 12.0638 12.6231 12.6231 14.2304 14.2324 14.2327 14.2347 14.3058 14.3058 14.3059 14.3059 14.6524 14.6524 15.6063 15.6063 16.1152 16.1174 16.1177 16.1199 17.6446 17.6446 18.6987 18.6987 18.6989 18.6989 20.7937 20.7940 20.7950 20.7952 20.8691 20.8691 22.0095 22.0095 23.9792 23.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5003 0.5003 0.4997 0.4997 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 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 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 -0.8212 ev ! total energy = -23.89774827 Ry Harris-Foulkes estimate = -23.89774827 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.39851574 Ry hartree contribution = 54.92008673 Ry xc contribution = -8.30537148 Ry ewald contribution = 35.88619152 Ry smearing contrib. (-TS) = -0.00013931 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.031E-06 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 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 1 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 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 1 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 1 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 1 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 1 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... Message from routine stres: noncollinear stress + GGA not implemented Writing output data file pwscf.save init_run : 2.92s CPU 2.93s WALL ( 1 calls) electrons : 67.21s CPU 67.76s WALL ( 1 calls) forces : 0.97s CPU 0.97s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 2.02s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 56.22s CPU 56.65s WALL ( 7 calls) sum_band : 9.59s CPU 9.61s WALL ( 7 calls) v_of_rho : 0.49s CPU 0.49s WALL ( 8 calls) v_h : 0.02s CPU 0.02s WALL ( 8 calls) v_xc : 0.54s CPU 0.55s WALL ( 9 calls) newd : 0.86s CPU 0.86s WALL ( 8 calls) mix_rho : 0.10s CPU 0.13s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 192 calls) cegterg : 55.86s CPU 56.27s WALL ( 84 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.02s WALL ( 84 calls) addusdens : 0.75s CPU 0.74s WALL ( 7 calls) Called by *egterg: h_psi : 29.89s CPU 30.05s WALL ( 363 calls) s_psi : 1.47s CPU 1.49s WALL ( 363 calls) g_psi : 0.20s CPU 0.21s WALL ( 267 calls) cdiaghg : 3.76s CPU 3.78s WALL ( 351 calls) cegterg:over : 9.56s CPU 9.53s WALL ( 267 calls) cegterg:upda : 5.09s CPU 5.11s WALL ( 267 calls) cegterg:last : 4.53s CPU 4.52s WALL ( 96 calls) Called by h_psi: h_psi:vloc : 26.69s CPU 26.83s WALL ( 363 calls) h_psi:vnl : 3.12s CPU 3.11s WALL ( 363 calls) add_vuspsi : 1.51s CPU 1.48s WALL ( 363 calls) General routines calbec : 2.31s CPU 2.33s WALL ( 459 calls) fft : 0.30s CPU 0.29s WALL ( 243 calls) ffts : 0.01s CPU 0.04s WALL ( 60 calls) fftw : 26.07s CPU 26.29s WALL ( 55224 calls) interpolate : 0.12s CPU 0.13s WALL ( 60 calls) Parallel routines fft_scatter : 1.54s CPU 1.51s WALL ( 55527 calls) PWSCF : 1m11.57s CPU 1m12.16s WALL This run was terminated on: 15: 0:50 1Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=