Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 0 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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 48 34 9 2330 1421 202 Max 49 35 10 2336 1439 209 Sum 3483 2519 681 167927 102943 14751 bravais-lattice index = 14 lattice parameter (alat) = 12.8048 a.u. unit-cell volume = 2291.9770 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 12.804783 celldm(2)= 1.008412 celldm(3)= 1.162928 celldm(4)= 0.276812 celldm(5)= 0.246830 celldm(6)= 0.091675 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.092447 1.004166 0.000000 ) a(3) = ( 0.287045 0.296847 1.087147 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.092063 -0.238898 ) b(2) = ( 0.000000 0.995852 -0.271919 ) b(3) = ( 0.000000 0.000000 0.919839 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Hf 12.00 178.49000 Hf( 1.00) Cl 7.00 35.45300 Cl( 1.00) Te 6.00 127.60000 Te( 1.00) 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion 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 = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3066130), wk = 0.0740741 k( 3) = ( 0.0000000 0.3319506 -0.0906396), wk = 0.0740741 k( 4) = ( 0.0000000 0.3319506 0.2159734), wk = 0.0740741 k( 5) = ( 0.0000000 0.3319506 -0.3972525), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0306877 -0.0796325), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0306877 0.2269805), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0306877 -0.3862455), wk = 0.0740741 k( 9) = ( 0.3333333 0.3012629 -0.1702721), wk = 0.0740741 k( 10) = ( 0.3333333 0.3012629 0.1363409), wk = 0.0740741 k( 11) = ( 0.3333333 0.3012629 -0.4768850), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3626383 0.0110070), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3626383 0.3176200), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3626383 -0.2956059), wk = 0.0740741 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -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 = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 167927 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 102943 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 366, 94) NL pseudopotentials 1.04 Mb ( 183, 374) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2332) G-vector shells 0.02 Mb ( 2296) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.10 Mb ( 366, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 1.07 Mb ( 374, 2, 94) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 77.99728, renormalised to 78.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 16.4 secs per-process dynamical memory: 67.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 27.2 secs total energy = -447.52922088 Ry Harris-Foulkes estimate = -447.96939400 Ry estimated scf accuracy < 0.59034216 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 3.8 total cpu time spent up to now is 34.5 secs total energy = -447.62332890 Ry Harris-Foulkes estimate = -447.91165274 Ry estimated scf accuracy < 0.56142297 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 2.6 total cpu time spent up to now is 40.5 secs total energy = -447.76576822 Ry Harris-Foulkes estimate = -447.78174332 Ry estimated scf accuracy < 0.03650163 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-05, avg # of iterations = 3.0 total cpu time spent up to now is 46.9 secs total energy = -447.77222646 Ry Harris-Foulkes estimate = -447.77561462 Ry estimated scf accuracy < 0.00694263 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-06, avg # of iterations = 2.0 total cpu time spent up to now is 53.1 secs total energy = -447.77390555 Ry Harris-Foulkes estimate = -447.77445115 Ry estimated scf accuracy < 0.00133410 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 2.0 total cpu time spent up to now is 58.4 secs total energy = -447.77414143 Ry Harris-Foulkes estimate = -447.77421669 Ry estimated scf accuracy < 0.00016272 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 2.9 total cpu time spent up to now is 64.6 secs total energy = -447.77417366 Ry Harris-Foulkes estimate = -447.77418663 Ry estimated scf accuracy < 0.00002796 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-08, avg # of iterations = 2.2 total cpu time spent up to now is 70.1 secs total energy = -447.77417827 Ry Harris-Foulkes estimate = -447.77417887 Ry estimated scf accuracy < 0.00000135 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 3.4 total cpu time spent up to now is 77.1 secs total energy = -447.77417881 Ry Harris-Foulkes estimate = -447.77417893 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 82.9 secs total energy = -447.77417887 Ry Harris-Foulkes estimate = -447.77417888 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 2.7 total cpu time spent up to now is 89.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12869 PWs) bands (ev): -58.4924 -58.4924 -32.7836 -32.7836 -25.0847 -25.0847 -25.0579 -25.0579 -11.2411 -11.2411 -10.7396 -10.7396 -10.6654 -10.6654 -10.5755 -10.5755 -10.4657 -10.4657 -10.2015 -10.2015 -9.7490 -9.7490 -7.5360 -7.5360 -7.4937 -7.4937 -5.0928 -5.0928 -1.5791 -1.5791 -1.3011 -1.3011 -0.3691 -0.3691 -0.2494 -0.2494 -0.1966 -0.1966 0.0059 0.0059 0.1538 0.1538 0.2903 0.2903 0.4712 0.4712 0.6156 0.6156 0.6377 0.6377 0.7790 0.7790 0.9810 0.9810 1.3363 1.3363 1.4141 1.4141 1.5690 1.5690 1.7052 1.7052 1.7252 1.7252 1.8895 1.8895 1.8914 1.8914 2.1505 2.1505 2.1850 2.1850 2.3623 2.3623 2.4320 2.4320 2.9230 2.9230 4.3817 4.3817 5.3398 5.3398 5.9139 5.9139 6.2498 6.2498 6.4644 6.4644 6.7880 6.7880 6.9619 6.9619 7.2485 7.2485 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 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.3066 ( 12856 PWs) bands (ev): -58.4924 -58.4924 -32.7836 -32.7836 -25.0846 -25.0846 -25.0579 -25.0579 -11.1875 -11.1875 -10.7427 -10.7427 -10.7106 -10.7106 -10.6088 -10.6088 -10.4671 -10.4671 -10.2013 -10.2013 -9.7265 -9.7265 -7.5438 -7.5438 -7.5145 -7.5145 -5.0040 -5.0040 -1.4063 -1.4063 -1.0932 -1.0932 -0.5727 -0.5727 -0.3195 -0.3195 -0.1561 -0.1561 -0.0262 -0.0262 0.0534 0.0534 0.2082 0.2082 0.3283 0.3283 0.4017 0.4017 0.5905 0.5905 0.8518 0.8518 0.9695 0.9695 1.1895 1.1895 1.3310 1.3310 1.4722 1.4722 1.6991 1.6991 1.8110 1.8110 1.9071 1.9071 2.0065 2.0065 2.1949 2.1949 2.2988 2.2988 2.3659 2.3659 2.7012 2.7012 2.9160 2.9160 4.5110 4.5110 5.0999 5.0999 5.6051 5.6051 6.5247 6.5247 6.6926 6.6926 6.8281 6.8281 7.0499 7.0499 7.2105 7.2105 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 0.0000 0.0000 0.0000 0.0000 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 0.3320-0.0906 ( 12861 PWs) bands (ev): -58.4924 -58.4924 -32.7836 -32.7836 -25.0847 -25.0847 -25.0579 -25.0579 -11.1468 -11.1468 -10.7582 -10.7582 -10.7210 -10.7210 -10.5848 -10.5848 -10.4886 -10.4886 -10.2038 -10.2038 -9.7615 -9.7615 -7.5337 -7.5337 -7.4877 -7.4877 -5.0824 -5.0824 -1.4794 -1.4794 -1.0813 -1.0813 -0.6629 -0.6629 -0.4193 -0.4193 -0.1579 -0.1579 -0.0306 -0.0306 0.1307 0.1307 0.2403 0.2403 0.4627 0.4627 0.5830 0.5830 0.7654 0.7654 0.9499 0.9499 1.0777 1.0777 1.2588 1.2588 1.4176 1.4176 1.5868 1.5868 1.6941 1.6941 1.7680 1.7680 1.8406 1.8406 1.8979 1.8979 2.0751 2.0751 2.2249 2.2249 2.2854 2.2854 2.6461 2.6461 2.9029 2.9029 4.5314 4.5314 5.0265 5.0265 5.5825 5.5825 6.3958 6.3958 6.6303 6.6303 6.9206 6.9206 6.9892 6.9892 7.1848 7.1848 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 0.0000 0.0000 0.0000 0.0000 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 0.3320 0.2160 ( 12881 PWs) bands (ev): -58.4924 -58.4924 -32.7837 -32.7837 -25.0847 -25.0847 -25.0580 -25.0580 -11.1263 -11.1263 -10.7457 -10.7457 -10.7067 -10.7067 -10.6253 -10.6253 -10.4908 -10.4908 -10.2032 -10.2032 -9.7813 -9.7813 -7.5392 -7.5392 -7.4953 -7.4953 -5.0153 -5.0153 -1.4910 -1.4910 -0.8525 -0.8525 -0.6581 -0.6581 -0.3163 -0.3163 -0.1844 -0.1844 -0.0552 -0.0552 0.1859 0.1859 0.2269 0.2269 0.3209 0.3209 0.5051 0.5051 0.5939 0.5939 0.7218 0.7218 0.9716 0.9716 1.2291 1.2291 1.4334 1.4334 1.5437 1.5437 1.6794 1.6794 1.8384 1.8384 1.9497 1.9497 2.0040 2.0040 2.1163 2.1163 2.2145 2.2145 2.3241 2.3241 2.4837 2.4837 2.9898 2.9898 4.4266 4.4266 5.0493 5.0493 5.6440 5.6440 6.4628 6.4628 6.7772 6.7772 6.8429 6.8429 7.0543 7.0543 7.1900 7.1900 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 0.0000 0.0000 0.0000 0.0000 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 0.3320-0.3973 ( 12866 PWs) bands (ev): -58.4924 -58.4924 -32.7836 -32.7836 -25.0847 -25.0847 -25.0579 -25.0579 -11.1065 -11.1065 -10.7535 -10.7535 -10.7351 -10.7351 -10.6175 -10.6175 -10.4922 -10.4922 -10.2026 -10.2026 -9.7737 -9.7737 -7.5384 -7.5384 -7.4931 -7.4931 -5.0058 -5.0058 -1.4700 -1.4700 -1.0014 -1.0014 -0.6377 -0.6377 -0.2927 -0.2927 -0.1056 -0.1056 -0.0323 -0.0323 0.1356 0.1356 0.2322 0.2322 0.3558 0.3558 0.4600 0.4600 0.6283 0.6283 0.8831 0.8831 1.0079 1.0079 1.1703 1.1703 1.2549 1.2549 1.4543 1.4543 1.7094 1.7094 1.8056 1.8056 1.8821 1.8821 2.0255 2.0255 2.1265 2.1265 2.2307 2.2307 2.2705 2.2705 2.7333 2.7333 2.8734 2.8734 4.5595 4.5595 5.1220 5.1220 5.6103 5.6103 6.3962 6.3962 6.7322 6.7322 6.8869 6.8869 7.0559 7.0559 7.2276 7.2276 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0307-0.0796 ( 12901 PWs) bands (ev): -58.4924 -58.4924 -32.7837 -32.7837 -25.0847 -25.0847 -25.0580 -25.0580 -11.1686 -11.1686 -10.7357 -10.7357 -10.7115 -10.7115 -10.6143 -10.6143 -10.4289 -10.4289 -10.2699 -10.2699 -9.7105 -9.7105 -7.5764 -7.5764 -7.4930 -7.4930 -5.0555 -5.0555 -1.4475 -1.4475 -1.1104 -1.1104 -0.6654 -0.6654 -0.2935 -0.2935 -0.2184 -0.2184 -0.0348 -0.0348 0.0419 0.0419 0.1083 0.1083 0.2442 0.2442 0.4255 0.4255 0.8154 0.8154 1.0552 1.0552 1.2117 1.2117 1.4258 1.4258 1.5155 1.5155 1.6129 1.6129 1.6988 1.6988 1.7722 1.7722 1.8615 1.8615 1.9383 1.9383 2.1039 2.1039 2.1400 2.1400 2.3931 2.3931 2.6746 2.6746 2.9926 2.9926 4.2630 4.2630 5.0368 5.0368 5.6102 5.6102 6.4736 6.4736 6.5767 6.5767 6.8234 6.8234 6.9791 6.9791 7.1365 7.1365 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0307 0.2270 ( 12886 PWs) bands (ev): -58.4924 -58.4924 -32.7837 -32.7837 -25.0847 -25.0847 -25.0580 -25.0580 -11.1486 -11.1486 -10.7852 -10.7852 -10.6910 -10.6910 -10.5881 -10.5881 -10.4354 -10.4354 -10.2672 -10.2672 -9.7368 -9.7368 -7.5665 -7.5665 -7.5182 -7.5182 -4.9759 -4.9759 -1.5124 -1.5124 -0.9200 -0.9200 -0.7554 -0.7554 -0.3209 -0.3209 -0.1890 -0.1890 -0.0536 -0.0536 0.0850 0.0850 0.2167 0.2167 0.3354 0.3354 0.5092 0.5092 0.6416 0.6416 0.8223 0.8223 0.9193 0.9193 1.2092 1.2092 1.4305 1.4305 1.5928 1.5928 1.8228 1.8228 1.8768 1.8768 1.9838 1.9838 2.0203 2.0203 2.0784 2.0784 2.2425 2.2425 2.3597 2.3597 2.7912 2.7912 2.8492 2.8492 4.3238 4.3238 5.1069 5.1069 5.6073 5.6073 6.4749 6.4749 6.7300 6.7300 6.8034 6.8034 6.9787 6.9787 7.2155 7.2155 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0307-0.3862 ( 12864 PWs) bands (ev): -58.4924 -58.4924 -32.7836 -32.7836 -25.0846 -25.0846 -25.0580 -25.0580 -11.1367 -11.1367 -10.7711 -10.7711 -10.6921 -10.6921 -10.6243 -10.6243 -10.4318 -10.4318 -10.2650 -10.2650 -9.7376 -9.7376 -7.5585 -7.5585 -7.5161 -7.5161 -4.9726 -4.9726 -1.5097 -1.5097 -0.9708 -0.9708 -0.7116 -0.7116 -0.2711 -0.2711 -0.2091 -0.2091 -0.1019 -0.1019 0.0578 0.0578 0.1223 0.1223 0.4329 0.4329 0.6330 0.6330 0.6977 0.6977 0.7905 0.7905 0.8971 0.8971 1.3028 1.3028 1.4402 1.4402 1.5295 1.5295 1.6744 1.6744 1.7658 1.7658 1.8723 1.8723 2.0530 2.0530 2.0950 2.0950 2.2325 2.2325 2.4355 2.4355 2.8091 2.8091 2.9020 2.9020 4.3817 4.3817 5.0624 5.0624 5.6295 5.6295 6.5157 6.5157 6.7299 6.7299 6.8606 6.8606 7.0168 7.0168 7.1261 7.1261 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 0.0000 0.0000 0.0000 0.0000 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 0.3013-0.1703 ( 12881 PWs) bands (ev): -58.4924 -58.4924 -32.7837 -32.7837 -25.0847 -25.0847 -25.0580 -25.0580 -11.1209 -11.1209 -10.7355 -10.7355 -10.7009 -10.7009 -10.6075 -10.6075 -10.4585 -10.4585 -10.2782 -10.2782 -9.7721 -9.7721 -7.5609 -7.5609 -7.4909 -7.4909 -5.0681 -5.0681 -1.5563 -1.5563 -1.0724 -1.0724 -0.7191 -0.7191 -0.1382 -0.1382 0.0018 0.0018 0.0821 0.0821 0.2422 0.2422 0.3679 0.3679 0.4832 0.4832 0.5917 0.5917 0.7851 0.7851 0.8393 0.8393 0.9862 0.9862 1.1186 1.1186 1.2467 1.2467 1.3771 1.3771 1.5713 1.5713 1.6647 1.6647 1.8296 1.8296 1.9134 1.9134 2.0755 2.0755 2.1239 2.1239 2.3668 2.3668 2.8179 2.8179 2.9583 2.9583 4.4878 4.4878 5.2594 5.2594 5.8025 5.8025 6.2064 6.2064 6.4630 6.4630 6.8546 6.8546 7.0506 7.0506 7.2223 7.2223 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 0.0000 0.0000 0.0000 0.0000 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 0.3013 0.1363 ( 12862 PWs) bands (ev): -58.4924 -58.4924 -32.7836 -32.7836 -25.0847 -25.0847 -25.0580 -25.0580 -11.1129 -11.1129 -10.7470 -10.7470 -10.7023 -10.7023 -10.5909 -10.5909 -10.4636 -10.4636 -10.2812 -10.2812 -9.7735 -9.7735 -7.5718 -7.5718 -7.5183 -7.5183 -5.0059 -5.0059 -1.3533 -1.3533 -0.9300 -0.9300 -0.7457 -0.7457 -0.3837 -0.3837 -0.1242 -0.1242 -0.0151 -0.0151 0.0450 0.0450 0.2835 0.2835 0.4050 0.4050 0.6266 0.6266 0.7456 0.7456 0.8733 0.8733 1.0721 1.0721 1.3038 1.3038 1.4340 1.4340 1.4779 1.4779 1.6074 1.6074 1.6836 1.6836 1.7579 1.7579 1.9043 1.9043 2.1186 2.1186 2.2546 2.2546 2.3202 2.3202 2.7255 2.7255 2.9033 2.9033 4.2854 4.2854 5.0404 5.0404 5.5132 5.5132 6.5738 6.5738 6.6875 6.6875 6.8937 6.8937 7.0786 7.0786 7.2198 7.2198 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 0.0000 0.0000 0.0000 0.0000 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 0.3013-0.4769 ( 12868 PWs) bands (ev): -58.4924 -58.4924 -32.7836 -32.7836 -25.0847 -25.0847 -25.0580 -25.0580 -11.0887 -11.0887 -10.7462 -10.7462 -10.7095 -10.7095 -10.6237 -10.6237 -10.4603 -10.4603 -10.2734 -10.2734 -9.7794 -9.7794 -7.5639 -7.5639 -7.5142 -7.5142 -4.9899 -4.9899 -1.3841 -1.3841 -0.9230 -0.9230 -0.6445 -0.6445 -0.3432 -0.3432 -0.2361 -0.2361 0.0256 0.0256 0.0746 0.0746 0.2912 0.2912 0.4096 0.4096 0.5012 0.5012 0.5951 0.5951 0.9339 0.9339 1.0732 1.0732 1.2416 1.2416 1.3685 1.3685 1.4833 1.4833 1.5468 1.5468 1.7283 1.7283 1.8325 1.8325 1.9326 1.9326 2.0899 2.0899 2.2154 2.2154 2.3332 2.3332 2.8442 2.8442 2.9297 2.9297 4.4284 4.4284 5.0413 5.0413 5.5092 5.5092 6.4632 6.4632 6.7450 6.7450 6.9558 6.9558 7.1040 7.1040 7.2026 7.2026 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3626 0.0110 ( 12886 PWs) bands (ev): -58.4924 -58.4924 -32.7837 -32.7837 -25.0847 -25.0847 -25.0580 -25.0580 -11.0916 -11.0916 -10.7595 -10.7595 -10.7286 -10.7286 -10.6117 -10.6117 -10.4546 -10.4546 -10.2676 -10.2676 -9.7574 -9.7574 -7.5675 -7.5675 -7.4887 -7.4887 -5.0600 -5.0600 -1.4413 -1.4413 -0.8780 -0.8780 -0.8242 -0.8242 -0.3206 -0.3206 -0.1507 -0.1507 0.0164 0.0164 0.1515 0.1515 0.2010 0.2010 0.4047 0.4047 0.5465 0.5465 0.6682 0.6682 0.7755 0.7755 1.1402 1.1402 1.3611 1.3611 1.3885 1.3885 1.5337 1.5337 1.6630 1.6630 1.7153 1.7153 1.8692 1.8692 1.9936 1.9936 2.0726 2.0726 2.2048 2.2048 2.3238 2.3238 2.8333 2.8333 2.9426 2.9426 4.4633 4.4633 5.0103 5.0103 5.5638 5.5638 6.3438 6.3438 6.6397 6.6397 6.8852 6.8852 6.9707 6.9707 7.1776 7.1776 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3626 0.3176 ( 12855 PWs) bands (ev): -58.4924 -58.4924 -32.7836 -32.7836 -25.0847 -25.0847 -25.0580 -25.0580 -11.0840 -11.0840 -10.7617 -10.7617 -10.7291 -10.7291 -10.5934 -10.5934 -10.4628 -10.4628 -10.2668 -10.2668 -9.7845 -9.7845 -7.5585 -7.5585 -7.5129 -7.5129 -4.9874 -4.9874 -1.4924 -1.4924 -0.9408 -0.9408 -0.7232 -0.7232 -0.3325 -0.3325 -0.1530 -0.1530 -0.0102 -0.0102 0.0833 0.0833 0.3077 0.3077 0.3829 0.3829 0.6288 0.6288 0.8137 0.8137 0.8954 0.8954 1.0164 1.0164 1.2062 1.2062 1.4261 1.4261 1.4888 1.4888 1.6023 1.6023 1.6864 1.6864 1.8364 1.8364 1.9162 1.9162 2.0905 2.0905 2.1975 2.1975 2.3430 2.3430 2.7556 2.7556 2.9453 2.9453 4.3615 4.3615 5.0200 5.0200 5.5638 5.5638 6.4904 6.4904 6.7992 6.7992 6.8828 6.8828 7.0330 7.0330 7.1930 7.1930 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3626-0.2956 ( 12886 PWs) bands (ev): -58.4924 -58.4924 -32.7837 -32.7837 -25.0847 -25.0847 -25.0580 -25.0580 -11.0808 -11.0808 -10.7621 -10.7621 -10.7101 -10.7101 -10.6195 -10.6195 -10.4610 -10.4610 -10.2681 -10.2681 -9.7814 -9.7814 -7.5694 -7.5694 -7.5011 -7.5011 -4.9925 -4.9925 -1.4447 -1.4447 -0.8950 -0.8950 -0.7359 -0.7359 -0.3653 -0.3653 -0.2905 -0.2905 0.0055 0.0055 0.1488 0.1488 0.2652 0.2652 0.5260 0.5260 0.6326 0.6326 0.7607 0.7607 0.8488 0.8488 1.0908 1.0908 1.2242 1.2242 1.3633 1.3633 1.3990 1.3990 1.6216 1.6216 1.7019 1.7019 1.8626 1.8626 1.9515 1.9515 2.0577 2.0577 2.2111 2.2111 2.3192 2.3192 2.6716 2.6716 3.0348 3.0348 4.3012 4.3012 5.0639 5.0639 5.5447 5.5447 6.4409 6.4409 6.7640 6.7640 6.9457 6.9457 7.0594 7.0594 7.2064 7.2064 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 0.0000 0.0000 0.0000 0.0000 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 3.6776 ev ! total energy = -447.77417888 Ry Harris-Foulkes estimate = -447.77417888 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -128.96384295 Ry hartree contribution = 93.24636544 Ry xc contribution = -172.75937089 Ry ewald contribution = -239.29733048 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file HfxTe2Cl3x2.save init_run : 2.26s CPU 2.36s WALL ( 1 calls) electrons : 72.04s CPU 72.81s WALL ( 1 calls) Called by init_run: wfcinit : 1.62s CPU 1.67s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 58.52s CPU 59.15s WALL ( 12 calls) sum_band : 11.12s CPU 11.22s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 2.34s CPU 2.35s WALL ( 12 calls) mix_rho : 0.08s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.21s WALL ( 350 calls) cegterg : 55.13s CPU 55.70s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.11s CPU 2.13s WALL ( 168 calls) addusdens : 1.45s CPU 1.45s WALL ( 12 calls) Called by *egterg: h_psi : 37.28s CPU 37.76s WALL ( 624 calls) s_psi : 3.71s CPU 3.74s WALL ( 624 calls) g_psi : 0.05s CPU 0.06s WALL ( 442 calls) cdiaghg : 9.88s CPU 9.89s WALL ( 596 calls) cegterg:over : 2.11s CPU 2.17s WALL ( 442 calls) cegterg:upda : 1.37s CPU 1.43s WALL ( 442 calls) cegterg:last : 0.57s CPU 0.60s WALL ( 168 calls) cdiaghg:chol : 0.44s CPU 0.45s WALL ( 596 calls) cdiaghg:inve : 0.31s CPU 0.29s WALL ( 596 calls) cdiaghg:para : 0.74s CPU 0.60s WALL ( 1192 calls) Called by h_psi: h_psi:vloc : 29.41s CPU 29.83s WALL ( 624 calls) h_psi:vnl : 7.81s CPU 7.84s WALL ( 624 calls) add_vuspsi : 4.22s CPU 4.23s WALL ( 624 calls) General routines calbec : 4.94s CPU 4.97s WALL ( 792 calls) fft : 0.29s CPU 0.26s WALL ( 366 calls) ffts : 0.03s CPU 0.03s WALL ( 96 calls) fftw : 32.99s CPU 33.48s WALL ( 198196 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 21.10s CPU 21.55s WALL ( 198658 calls) PWSCF : 1m20.71s CPU 1m33.51s WALL This run was terminated on: 9:30:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=