Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:22:40 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 225 186 49 11710 8801 1203 Max 226 187 50 11713 8831 1207 Sum 8109 6707 1767 421603 317357 43423 bravais-lattice index = 14 lattice parameter (alat) = 17.8539 a.u. unit-cell volume = 4282.7816 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 17.853920 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.418070 celldm(5)= -0.418070 celldm(6)= -0.163859 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.163859 0.986484 0.000000 ) a(3) = ( -0.418070 -0.493242 0.762843 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.166104 0.655443 ) b(2) = ( 0.000000 1.013701 0.655443 ) b(3) = ( 0.000000 0.000000 1.310886 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 -1 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3814216 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4369618), wk = 0.0740741 k( 3) = ( 0.0000000 0.3379005 0.2184809), wk = 0.1481481 k( 4) = ( 0.0000000 0.3379005 0.6554428), wk = 0.0740741 k( 5) = ( 0.3333333 0.0553681 0.2184809), wk = 0.1481481 k( 6) = ( 0.3333333 0.0553681 0.6554428), wk = 0.0740741 k( 7) = ( 0.3333333 0.3932686 0.4369618), wk = 0.1481481 k( 8) = ( 0.3333333 0.3932686 -0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 -0.2825324 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2825324 0.4369618), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 421603 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 317357 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.88 Mb ( 2232, 202) NL pseudopotentials 5.72 Mb ( 1116, 336) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.09 Mb ( 11711) G-vector shells 0.04 Mb ( 5226) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 27.52 Mb ( 2232, 808) Each subspace H/S matrix 0.62 Mb ( 202, 202) Each matrix 2.07 Mb ( 336, 2, 202) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 167.94847, renormalised to 168.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.42E-04, avg # of iterations = 2.4 total cpu time spent up to now is 64.9 secs total energy = -1112.46197079 Ry Harris-Foulkes estimate = -1112.91198536 Ry estimated scf accuracy < 0.71606310 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 4.1 total cpu time spent up to now is 99.0 secs total energy = -1112.24319658 Ry Harris-Foulkes estimate = -1113.18698054 Ry estimated scf accuracy < 2.49925213 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 3.1 total cpu time spent up to now is 130.5 secs total energy = -1112.73701212 Ry Harris-Foulkes estimate = -1112.76901167 Ry estimated scf accuracy < 0.09783683 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-05, avg # of iterations = 2.2 total cpu time spent up to now is 158.0 secs total energy = -1112.75121550 Ry Harris-Foulkes estimate = -1112.75279261 Ry estimated scf accuracy < 0.00397696 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 8.4 total cpu time spent up to now is 198.5 secs total energy = -1112.75207967 Ry Harris-Foulkes estimate = -1112.75210304 Ry estimated scf accuracy < 0.00014679 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-08, avg # of iterations = 2.5 total cpu time spent up to now is 228.2 secs total energy = -1112.75212049 Ry Harris-Foulkes estimate = -1112.75212097 Ry estimated scf accuracy < 0.00001171 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 2.2 total cpu time spent up to now is 257.4 secs total energy = -1112.75212422 Ry Harris-Foulkes estimate = -1112.75212435 Ry estimated scf accuracy < 0.00000159 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 285.2 secs total energy = -1112.75212471 Ry Harris-Foulkes estimate = -1112.75212461 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 319.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39667 PWs) bands (ev): -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.5616 -47.5616 -47.5616 -47.5616 -47.5615 -47.5615 -47.5615 -47.5615 -19.7518 -19.7518 -19.7516 -19.7516 -19.7515 -19.7515 -19.7514 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1.3927 1.4093 1.4829 1.4865 1.8188 1.8207 1.8403 1.8451 2.1445 2.1569 2.1958 2.2067 2.3519 2.3728 2.4764 2.5701 2.7116 2.7597 2.8436 2.8894 2.9470 3.0373 3.1290 3.1599 3.1692 3.1917 3.2268 3.2320 3.2917 3.3420 3.3441 3.3679 3.3823 3.4529 3.5067 3.5702 4.8380 4.8426 5.2655 5.2665 5.7123 5.7258 5.8976 5.9043 5.9217 5.9323 6.0194 6.0266 6.1633 6.1765 6.3923 6.3972 6.4582 6.4622 6.8706 6.9265 6.9298 6.9390 6.9794 7.0344 7.4461 7.4503 7.9243 7.9448 8.2434 8.2447 8.5481 8.5504 8.5798 8.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 k = 0.0000 0.3379 0.6554 ( 39687 PWs) bands (ev): -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.5616 -47.5616 -47.5616 -47.5616 -47.5615 -47.5615 -47.5615 -47.5615 -19.7517 -19.7517 -19.7516 -19.7516 -19.7515 -19.7515 -19.7515 -19.7515 -19.6086 -19.6084 -19.6084 -19.6083 -19.6080 -19.6079 -19.6077 -19.6077 -19.5805 -19.5805 -19.5804 -19.5804 -19.5803 -19.5802 -19.5801 -19.5800 -19.5637 -19.5637 -19.5636 -19.5636 -19.5634 -19.5634 -19.5634 -19.5633 -19.4360 -19.4360 -19.4358 -19.4358 -19.4351 -19.4351 -19.4350 -19.4350 -19.4219 -19.4218 -19.4217 -19.4217 -19.4214 -19.4214 -19.4213 -19.4213 -11.3040 -11.3040 -11.2425 -11.2425 -11.1583 -11.1581 -11.1382 -11.1382 -9.6762 -9.6762 -9.6096 -9.6095 -9.5830 -9.5828 -9.5759 -9.5759 -7.8888 -7.8883 -7.8371 -7.8370 -7.7124 -7.7122 -7.6615 -7.6611 -6.7274 -6.7272 -6.5954 -6.5954 -6.5746 -6.5745 -6.5318 -6.5312 -1.4139 -1.4054 -1.2987 -1.2980 -1.2729 -1.2719 -1.2019 -1.1995 -0.7097 -0.6955 -0.6378 -0.5980 -0.5494 -0.5376 -0.4469 -0.3963 -0.2779 -0.2436 -0.1899 -0.1600 0.0755 0.0813 0.2328 0.2605 0.8600 0.8612 0.9120 0.9411 0.9736 0.9756 1.1520 1.1733 1.2424 1.2676 1.2916 1.2923 1.3611 1.3780 1.5133 1.5194 1.8181 1.8315 1.8966 1.9457 2.1254 2.1412 2.1975 2.2390 2.4565 2.4689 2.5175 2.5247 2.5811 2.6070 2.7680 2.8357 2.9827 3.0275 3.0609 3.0622 3.1002 3.1824 3.2183 3.2264 3.2601 3.2634 3.3859 3.4109 3.4721 3.5290 3.5570 3.5731 4.9772 4.9825 5.1977 5.2062 5.5886 5.6036 5.7602 5.7616 5.8897 5.8963 6.0809 6.0850 6.0986 6.1089 6.3743 6.3746 6.5237 6.5465 6.8853 6.8889 7.0006 7.0038 7.0305 7.0449 7.9210 7.9400 8.1666 8.1699 8.1757 8.1897 8.4532 8.4627 8.5545 8.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 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 0.0554 0.2185 ( 39663 PWs) bands (ev): -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.5616 -47.5616 -47.5616 -47.5616 -47.5615 -47.5615 -47.5615 -47.5615 -19.7517 -19.7517 -19.7516 -19.7516 -19.7515 -19.7515 -19.7515 -19.7515 -19.6086 -19.6085 -19.6084 -19.6083 -19.6082 -19.6081 -19.6075 -19.6074 -19.5805 -19.5805 -19.5805 -19.5804 -19.5803 -19.5802 -19.5801 -19.5800 -19.5637 -19.5637 -19.5636 -19.5635 -19.5635 -19.5634 -19.5634 -19.5633 -19.4361 -19.4360 -19.4357 -19.4357 -19.4352 -19.4351 -19.4349 -19.4349 -19.4219 -19.4219 -19.4216 -19.4215 -19.4214 -19.4214 -19.4212 -19.4212 -11.3622 -11.3621 -11.1948 -11.1946 -11.1608 -11.1605 -11.1161 -11.1159 -9.7403 -9.7403 -9.5999 -9.5998 -9.5691 -9.5689 -9.5344 -9.5341 -7.9535 -7.9535 -7.7603 -7.7601 -7.7527 -7.7525 -7.6350 -7.6347 -6.8533 -6.8526 -6.6408 -6.6398 -6.5469 -6.5459 -6.3901 -6.3890 -1.5667 -1.5594 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0554 0.6554 ( 39687 PWs) bands (ev): -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.5616 -47.5616 -47.5616 -47.5616 -47.5615 -47.5615 -47.5615 -47.5615 -19.7517 -19.7516 -19.7516 -19.7516 -19.7516 -19.7515 -19.7515 -19.7515 -19.6086 -19.6084 -19.6084 -19.6083 -19.6080 -19.6079 -19.6077 -19.6077 -19.5805 -19.5805 -19.5804 -19.5803 -19.5803 -19.5802 -19.5801 -19.5800 -19.5637 -19.5637 -19.5636 -19.5636 -19.5634 -19.5634 -19.5634 -19.5634 -19.4360 -19.4360 -19.4358 -19.4358 -19.4351 -19.4351 -19.4350 -19.4350 -19.4219 -19.4218 -19.4217 -19.4217 -19.4214 -19.4214 -19.4213 -19.4213 -11.3040 -11.3040 -11.2425 -11.2424 -11.1582 -11.1581 -11.1383 -11.1382 -9.6762 -9.6762 -9.6096 -9.6095 -9.5830 -9.5828 -9.5760 -9.5760 -7.8888 -7.8882 -7.8371 -7.8371 -7.7124 -7.7122 -7.6615 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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 k = 0.3333 0.3933 0.4370 ( 39687 PWs) bands (ev): -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.5616 -47.5616 -47.5616 -47.5616 -47.5615 -47.5615 -47.5615 -47.5615 -19.7517 -19.7517 -19.7516 -19.7516 -19.7515 -19.7515 -19.7515 -19.7515 -19.6086 -19.6084 -19.6084 -19.6083 -19.6080 -19.6080 -19.6077 -19.6077 -19.5805 -19.5805 -19.5804 -19.5803 -19.5803 -19.5802 -19.5801 -19.5800 -19.5637 -19.5637 -19.5636 -19.5636 -19.5634 -19.5634 -19.5634 -19.5634 -19.4360 -19.4360 -19.4359 -19.4358 -19.4351 -19.4351 -19.4350 -19.4350 -19.4219 -19.4218 -19.4217 -19.4217 -19.4214 -19.4214 -19.4213 -19.4213 -11.3040 -11.3040 -11.2425 -11.2424 -11.1583 -11.1581 -11.1383 -11.1382 -9.6762 -9.6762 -9.6096 -9.6095 -9.5830 -9.5828 -9.5759 -9.5759 -7.8888 -7.8882 -7.8371 -7.8370 -7.7124 -7.7122 -7.6615 -7.6611 -6.7274 -6.7272 -6.5954 -6.5954 -6.5746 -6.5745 -6.5318 -6.5312 -1.4138 -1.4054 -1.2987 -1.2980 -1.2729 -1.2719 -1.2019 -1.1995 -0.7097 -0.6955 -0.6378 -0.5979 -0.5494 -0.5376 -0.4470 -0.3963 -0.2779 -0.2436 -0.1899 -0.1600 0.0754 0.0813 0.2328 0.2605 0.8600 0.8612 0.9120 0.9411 0.9736 0.9756 1.1520 1.1733 1.2424 1.2676 1.2916 1.2923 1.3611 1.3780 1.5133 1.5194 1.8181 1.8315 1.8966 1.9457 2.1254 2.1412 2.1975 2.2390 2.4565 2.4688 2.5175 2.5247 2.5811 2.6070 2.7680 2.8357 2.9827 3.0275 3.0609 3.0622 3.1002 3.1824 3.2183 3.2264 3.2601 3.2633 3.3859 3.4109 3.4721 3.5290 3.5570 3.5731 4.9772 4.9825 5.1977 5.2063 5.5886 5.6036 5.7602 5.7616 5.8897 5.8963 6.0809 6.0850 6.0986 6.1089 6.3743 6.3746 6.5237 6.5465 6.8853 6.8889 7.0006 7.0038 7.0305 7.0449 7.9210 7.9400 8.1666 8.1700 8.1758 8.1898 8.4532 8.4627 8.5545 8.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3933-0.0000 ( 39622 PWs) bands (ev): -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.5616 -47.5616 -47.5616 -47.5616 -47.5615 -47.5615 -47.5615 -47.5615 -19.7517 -19.7517 -19.7516 -19.7516 -19.7515 -19.7515 -19.7515 -19.7514 -19.6086 -19.6086 -19.6084 -19.6084 -19.6080 -19.6080 -19.6074 -19.6074 -19.5805 -19.5805 -19.5805 -19.5805 -19.5801 -19.5801 -19.5801 -19.5801 -19.5636 -19.5636 -19.5635 -19.5635 -19.5635 -19.5635 -19.5634 -19.5634 -19.4361 -19.4361 -19.4357 -19.4357 -19.4351 -19.4351 -19.4349 -19.4349 -19.4219 -19.4219 -19.4216 -19.4216 -19.4213 -19.4213 -19.4212 -19.4212 -11.3344 -11.3344 -11.1735 -11.1735 -11.1654 -11.1654 -11.1650 -11.1650 -9.7448 -9.7448 -9.6075 -9.6075 -9.5489 -9.5489 -9.5488 -9.5488 -7.8558 -7.8558 -7.7885 -7.7885 -7.7884 -7.7884 -7.6536 -7.6536 -6.8529 -6.8529 -6.5380 -6.5380 -6.5373 -6.5373 -6.5003 -6.5003 -1.6248 -1.6248 -1.3948 -1.3948 -1.2001 -1.2001 -1.1900 -1.1900 -0.7530 -0.7530 -0.5636 -0.5636 -0.4747 -0.4747 -0.4547 -0.4547 -0.1150 -0.1150 -0.0555 -0.0555 0.3720 0.3720 0.3937 0.3937 0.7529 0.7529 0.8152 0.8152 0.8818 0.8818 1.0788 1.0788 1.1231 1.1231 1.1332 1.1332 1.4109 1.4109 1.4529 1.4529 1.8544 1.8544 2.1170 2.1170 2.2259 2.2259 2.2806 2.2806 2.4210 2.4211 2.4859 2.4859 2.5557 2.5557 2.8052 2.8052 2.8850 2.8850 3.0094 3.0095 3.0804 3.0804 3.1734 3.1734 3.2066 3.2066 3.4838 3.4838 3.5495 3.5495 3.5934 3.5934 5.1856 5.1856 5.2481 5.2481 5.4950 5.4950 5.5242 5.5242 5.7994 5.7994 6.1022 6.1022 6.1415 6.1415 6.2215 6.2215 6.6221 6.6221 7.0127 7.0127 7.1190 7.1190 7.1562 7.1562 7.5844 7.5844 8.1323 8.1323 8.5513 8.5513 8.7526 8.7526 8.7810 8.7810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2825 0.0000 ( 39658 PWs) bands (ev): -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.5616 -47.5616 -47.5616 -47.5616 -47.5615 -47.5615 -47.5615 -47.5615 -19.7517 -19.7517 -19.7516 -19.7516 -19.7515 -19.7515 -19.7514 -19.7514 -19.6085 -19.6084 -19.6084 -19.6083 -19.6082 -19.6081 -19.6076 -19.6075 -19.5805 -19.5805 -19.5804 -19.5803 -19.5802 -19.5802 -19.5801 -19.5800 -19.5637 -19.5637 -19.5636 -19.5636 -19.5634 -19.5634 -19.5633 -19.5633 -19.4361 -19.4360 -19.4358 -19.4358 -19.4351 -19.4351 -19.4350 -19.4349 -19.4219 -19.4219 -19.4216 -19.4216 -19.4214 -19.4214 -19.4213 -19.4212 -11.3435 -11.3433 -11.2147 -11.2147 -11.1569 -11.1568 -11.1231 -11.1228 -9.7047 -9.7047 -9.6005 -9.6001 -9.5929 -9.5925 -9.5440 -9.5438 -7.9511 -7.9509 -7.7984 -7.7977 -7.7037 -7.7029 -7.6534 -7.6527 -6.7774 -6.7763 -6.6215 -6.6211 -6.6077 -6.6076 -6.4239 -6.4224 -1.4864 -1.4695 -1.2411 -1.2360 -1.2281 -1.2097 -1.1573 -1.1449 -0.7746 -0.7391 -0.6277 -0.5710 -0.4678 -0.4610 -0.4197 -0.3675 -0.3163 -0.3019 -0.2453 -0.2402 -0.1217 -0.0755 0.2679 0.3133 0.9368 0.9453 0.9665 0.9675 1.0928 1.0970 1.1258 1.1441 1.1690 1.1766 1.2299 1.2317 1.3927 1.4093 1.4829 1.4865 1.8188 1.8208 1.8403 1.8451 2.1445 2.1569 2.1958 2.2067 2.3519 2.3728 2.4764 2.5701 2.7116 2.7597 2.8436 2.8894 2.9470 3.0373 3.1290 3.1599 3.1692 3.1917 3.2268 3.2320 3.2917 3.3420 3.3441 3.3679 3.3822 3.4529 3.5067 3.5702 4.8380 4.8426 5.2655 5.2665 5.7123 5.7258 5.8976 5.9042 5.9217 5.9323 6.0194 6.0266 6.1633 6.1765 6.3923 6.3972 6.4582 6.4622 6.8706 6.9265 6.9298 6.9390 6.9794 7.0344 7.4462 7.4503 7.9243 7.9448 8.2434 8.2447 8.5481 8.5504 8.5798 8.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2825 0.4370 ( 39615 PWs) bands (ev): -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.7066 -47.5616 -47.5616 -47.5616 -47.5616 -47.5615 -47.5615 -47.5615 -47.5615 -19.7517 -19.7516 -19.7516 -19.7516 -19.7515 -19.7515 -19.7514 -19.7514 -19.6086 -19.6085 -19.6084 -19.6084 -19.6079 -19.6079 -19.6076 -19.6075 -19.5806 -19.5805 -19.5804 -19.5803 -19.5803 -19.5801 -19.5800 -19.5800 -19.5637 -19.5637 -19.5636 -19.5635 -19.5634 -19.5634 -19.5633 -19.5633 -19.4360 -19.4359 -19.4358 -19.4358 -19.4351 -19.4350 -19.4349 -19.4349 -19.4219 -19.4218 -19.4217 -19.4217 -19.4213 -19.4213 -19.4212 -19.4212 -11.2986 -11.2984 -11.2316 -11.2315 -11.1682 -11.1681 -11.1451 -11.1447 -9.6795 -9.6794 -9.6463 -9.6463 -9.5887 -9.5884 -9.5339 -9.5338 -7.8946 -7.8942 -7.7776 -7.7770 -7.7328 -7.7328 -7.6848 -7.6843 -6.6950 -6.6950 -6.6576 -6.6567 -6.6157 -6.6149 -6.4624 -6.4614 -1.4761 -1.4746 -1.3641 -1.3587 -1.3321 -1.3217 -1.2026 -1.1719 -0.6820 -0.6653 -0.6373 -0.6071 -0.5805 -0.5539 -0.4462 -0.3885 -0.1618 -0.1376 0.0201 0.0244 0.1106 0.1502 0.3082 0.3553 0.7778 0.7994 0.8545 0.8896 0.9043 0.9074 0.9712 0.9872 1.0886 1.1040 1.3453 1.3497 1.4172 1.4956 1.6254 1.6470 1.7230 1.7856 2.0177 2.0800 2.2017 2.2297 2.2823 2.2867 2.3069 2.3202 2.3823 2.4050 2.6821 2.6864 2.7830 2.8783 2.9317 2.9351 2.9846 3.0048 3.0878 3.1947 3.2342 3.2572 3.3630 3.3647 3.3888 3.3974 3.4589 3.4972 3.4993 3.5177 5.0989 5.0994 5.2465 5.2611 5.5112 5.5167 5.6407 5.6413 5.8084 5.8263 5.9699 6.0233 6.0439 6.0547 6.2449 6.2646 6.7623 6.8021 6.8811 6.8920 7.0692 7.0820 7.1387 7.1899 8.0102 8.0124 8.1212 8.1423 8.3617 8.3814 8.3962 8.3986 8.5709 8.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.5139 ev ! total energy = -1112.75212474 Ry Harris-Foulkes estimate = -1112.75212474 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -695.44427620 Ry hartree contribution = 400.93713782 Ry xc contribution = -221.56471736 Ry ewald contribution = -596.68026901 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaSe2.save init_run : 13.53s CPU 9.57s WALL ( 1 calls) electrons : 426.36s CPU 309.03s WALL ( 1 calls) Called by init_run: wfcinit : 12.07s CPU 8.57s WALL ( 1 calls) potinit : 0.37s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 318.10s CPU 252.37s WALL ( 10 calls) sum_band : 104.86s CPU 54.69s WALL ( 10 calls) v_of_rho : 0.63s CPU 0.33s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.59s CPU 0.31s WALL ( 10 calls) newd : 1.77s CPU 1.08s WALL ( 10 calls) mix_rho : 0.48s CPU 0.25s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.63s CPU 0.85s WALL ( 210 calls) cegterg : 307.01s CPU 246.36s WALL ( 100 calls) Called by sum_band: sum_band:bec : 1.13s CPU 0.57s WALL ( 100 calls) addusdens : 1.88s CPU 1.42s WALL ( 10 calls) Called by *egterg: h_psi : 215.34s CPU 155.59s WALL ( 442 calls) s_psi : 11.83s CPU 11.84s WALL ( 442 calls) g_psi : 0.67s CPU 0.70s WALL ( 332 calls) cdiaghg : 30.22s CPU 30.64s WALL ( 422 calls) cegterg:over : 18.00s CPU 17.98s WALL ( 332 calls) cegterg:upda : 16.41s CPU 16.87s WALL ( 332 calls) cegterg:last : 6.17s CPU 6.19s WALL ( 100 calls) cdiaghg:chol : 1.91s CPU 2.05s WALL ( 422 calls) cdiaghg:inve : 1.60s CPU 1.56s WALL ( 422 calls) cdiaghg:para : 2.91s CPU 2.92s WALL ( 844 calls) Called by h_psi: h_psi:vloc : 188.02s CPU 128.83s WALL ( 442 calls) h_psi:vnl : 24.99s CPU 25.05s WALL ( 442 calls) add_vuspsi : 11.58s CPU 11.61s WALL ( 442 calls) General routines calbec : 28.69s CPU 21.21s WALL ( 542 calls) fft : 1.43s CPU 0.74s WALL ( 304 calls) ffts : 0.42s CPU 0.23s WALL ( 80 calls) fftw : 247.37s CPU 155.37s WALL ( 251252 calls) interpolate : 0.86s CPU 0.45s WALL ( 80 calls) Parallel routines fft_scatter : 57.16s CPU 43.40s WALL ( 251636 calls) PWSCF : 7m31.38s CPU 5m49.20s WALL This run was terminated on: 1:28:29 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=