Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:57: 9 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 96 67 17 7976 4659 633 Max 97 68 18 7985 4690 644 Sum 6961 4879 1285 574505 336541 46085 bravais-lattice index = 14 lattice parameter (alat) = 14.8476 a.u. unit-cell volume = 3481.8733 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 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)= 14.847577 celldm(2)= 1.000000 celldm(3)= 1.228331 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.228331 ) 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 0.814113 ) PseudoPot. # 1 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. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Bi 15.00 208.98040 Bi( 1.00) Cs 9.00 132.90550 Cs( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2713708), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2713708), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2713708), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2713708), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2713708), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 574505 G-vectors FFT dimensions: ( 108, 108, 125) Smooth grid: 336541 G-vectors FFT dimensions: ( 90, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.59 Mb ( 1180, 144) NL pseudopotentials 5.04 Mb ( 590, 560) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.06 Mb ( 7981) G-vector shells 0.03 Mb ( 3861) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.37 Mb ( 1180, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.46 Mb ( 560, 2, 144) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 119.88366, renormalised to 120.00000 Starting wfc are 138 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 11.3 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 2.3 total cpu time spent up to now is 53.5 secs total energy = -740.43070620 Ry Harris-Foulkes estimate = -741.13139373 Ry estimated scf accuracy < 0.94811056 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-04, avg # of iterations = 3.3 total cpu time spent up to now is 79.2 secs total energy = -740.60254654 Ry Harris-Foulkes estimate = -741.00081140 Ry estimated scf accuracy < 0.74478784 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 2.6 total cpu time spent up to now is 100.8 secs total energy = -740.78341882 Ry Harris-Foulkes estimate = -740.81845942 Ry estimated scf accuracy < 0.07346034 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 9.8 total cpu time spent up to now is 131.5 secs total energy = -740.80042636 Ry Harris-Foulkes estimate = -740.80401430 Ry estimated scf accuracy < 0.00816794 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-06, avg # of iterations = 7.7 total cpu time spent up to now is 160.1 secs total energy = -740.80237083 Ry Harris-Foulkes estimate = -740.80248865 Ry estimated scf accuracy < 0.00044852 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-07, avg # of iterations = 2.9 total cpu time spent up to now is 182.9 secs total energy = -740.80249211 Ry Harris-Foulkes estimate = -740.80248783 Ry estimated scf accuracy < 0.00001968 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.4 total cpu time spent up to now is 207.9 secs total energy = -740.80249874 Ry Harris-Foulkes estimate = -740.80249878 Ry estimated scf accuracy < 0.00000084 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-10, avg # of iterations = 4.0 total cpu time spent up to now is 238.3 secs total energy = -740.80249930 Ry Harris-Foulkes estimate = -740.80249930 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 261.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 42039 PWs) bands (ev): -21.1850 -21.1850 -21.1842 -21.1842 -21.1750 -21.1750 -21.1742 -21.1742 -18.2491 -18.2491 -18.2464 -18.2464 -18.2384 -18.2384 -18.2353 -18.2353 -18.1722 -18.1722 -18.1721 -18.1721 -16.3919 -16.3919 -16.3869 -16.3869 -16.2951 -16.2951 -12.2049 -12.2049 -12.1018 -12.1018 -11.3584 -11.3584 -11.3335 -11.3335 -11.3333 -11.3333 -11.3118 -11.3118 -11.0738 -11.0738 -10.8065 -10.8065 -10.8048 -10.8048 -6.9089 -6.9089 -6.4251 -6.4251 -5.1570 -5.1570 -5.1533 -5.1533 -5.0594 -5.0594 -3.7473 -3.7473 -3.7393 -3.7393 -3.7130 -3.7130 -3.7107 -3.7107 -3.6333 -3.6333 -3.6242 -3.6242 -1.8194 -1.8194 -1.2159 -1.2159 -1.1994 -1.1994 -0.9963 -0.9963 -0.5333 -0.5333 -0.2655 -0.2655 0.2926 0.2926 0.3596 0.3596 0.3651 0.3651 0.4121 0.4121 0.4316 0.4316 0.6666 0.6666 0.6734 0.6734 0.7516 0.7516 0.8775 0.8775 0.9220 0.9220 0.9374 0.9374 0.9639 0.9639 1.0072 1.0072 1.0100 1.0100 1.0306 1.0306 1.0741 1.0741 1.1212 1.1212 1.3774 1.3774 1.4483 1.4483 1.4556 1.4556 2.5696 2.5696 5.0154 5.0154 6.1419 6.1419 6.5104 6.5104 6.8055 6.8055 7.1837 7.1837 7.7219 7.7219 7.8058 7.8058 7.8994 7.8995 7.9430 7.9431 8.6715 8.6715 8.7975 8.8216 8.8232 8.8409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2714 ( 42010 PWs) bands (ev): -21.1850 -21.1850 -21.1842 -21.1842 -21.1750 -21.1750 -21.1742 -21.1742 -18.2492 -18.2491 -18.2464 -18.2464 -18.2384 -18.2384 -18.2353 -18.2353 -18.1722 -18.1722 -18.1721 -18.1721 -16.3914 -16.3914 -16.3874 -16.3874 -16.2951 -16.2951 -12.1903 -12.1903 -12.1209 -12.1209 -11.3758 -11.3653 -11.3504 -11.3405 -11.3255 -11.3136 -11.3040 -11.2928 -11.0673 -11.0672 -10.8089 -10.8074 -10.8070 -10.8057 -6.9383 -6.9382 -6.3926 -6.3926 -5.1760 -5.1751 -5.1383 -5.1375 -5.0558 -5.0557 -3.7731 -3.7717 -3.7617 -3.7610 -3.7164 -3.7159 -3.6759 -3.6753 -3.6291 -3.6285 -3.6086 -3.6086 -1.8108 -1.7896 -1.2390 -1.2250 -1.1577 -1.1247 -1.0942 -1.0744 -0.6736 -0.6210 -0.2736 -0.2700 0.2943 0.3099 0.3186 0.3285 0.3302 0.3363 0.4657 0.4778 0.5172 0.5214 0.6679 0.6880 0.6935 0.7195 0.7944 0.8179 0.8697 0.8940 0.8964 0.9053 0.9088 0.9382 0.9447 0.9710 0.9808 0.9814 0.9842 0.9899 1.0441 1.0506 1.1017 1.1146 1.1468 1.1547 1.4026 1.4112 1.4732 1.4770 1.5021 1.5052 2.4140 2.4160 4.9303 4.9761 6.1101 6.2533 6.4263 6.5161 6.5525 6.5600 7.4803 7.4923 7.8512 7.8644 8.0848 8.1274 8.1316 8.1499 8.1759 8.2677 8.4283 8.4386 8.6864 8.7245 8.7388 8.7442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 42057 PWs) bands (ev): -21.1849 -21.1849 -21.1843 -21.1843 -21.1749 -21.1749 -21.1743 -21.1743 -18.2488 -18.2488 -18.2469 -18.2468 -18.2380 -18.2380 -18.2357 -18.2357 -18.1722 -18.1722 -18.1721 -18.1721 -16.3909 -16.3909 -16.3873 -16.3873 -16.2949 -16.2949 -12.1872 -12.1871 -12.1083 -12.1083 -11.3729 -11.3670 -11.3637 -11.3540 -11.3295 -11.3218 -11.3111 -11.3072 -11.0432 -11.0431 -10.8438 -10.8435 -10.8056 -10.8055 -6.8325 -6.8325 -6.4706 -6.4704 -5.1486 -5.1464 -5.1454 -5.1426 -5.0517 -5.0506 -3.7283 -3.7263 -3.7231 -3.7195 -3.6991 -3.6985 -3.6959 -3.6938 -3.6180 -3.6167 -3.6064 -3.6062 -1.7780 -1.7601 -1.3515 -1.2931 -1.1983 -1.1742 -0.9768 -0.9033 -0.6221 -0.6139 -0.2999 -0.2855 0.1771 0.1795 0.2708 0.2722 0.3700 0.3738 0.4417 0.4507 0.4668 0.4829 0.5864 0.5870 0.6653 0.6770 0.6961 0.7217 0.7831 0.7959 0.8583 0.8662 0.9065 0.9127 0.9232 0.9376 0.9579 0.9721 1.0199 1.0255 1.0502 1.0547 1.1221 1.1261 1.1622 1.1857 1.3135 1.3532 1.3922 1.4331 1.4948 1.5121 2.4698 2.4746 5.1623 5.2163 5.9002 6.0210 6.6847 6.7207 7.0243 7.0774 7.5110 7.5216 7.8490 7.8576 7.9393 7.9859 8.1550 8.1583 8.1876 8.2064 8.8099 8.8281 8.9575 8.9616 8.9643 9.0098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2714 ( 42071 PWs) bands (ev): -21.1849 -21.1849 -21.1843 -21.1843 -21.1749 -21.1749 -21.1743 -21.1743 -18.2488 -18.2488 -18.2468 -18.2468 -18.2380 -18.2380 -18.2357 -18.2357 -18.1722 -18.1722 -18.1721 -18.1721 -16.3906 -16.3906 -16.3876 -16.3876 -16.2949 -16.2949 -12.1759 -12.1757 -12.1226 -12.1224 -11.3763 -11.3692 -11.3520 -11.3471 -11.3437 -11.3364 -11.3051 -11.3002 -11.0378 -11.0374 -10.8425 -10.8421 -10.8066 -10.8064 -6.8552 -6.8549 -6.4477 -6.4471 -5.1610 -5.1599 -5.1334 -5.1325 -5.0493 -5.0485 -3.7495 -3.7472 -3.7307 -3.7279 -3.6996 -3.6983 -3.6758 -3.6740 -3.6125 -3.6121 -3.5999 -3.5998 -1.7719 -1.7346 -1.3964 -1.3236 -1.1824 -1.1696 -0.9565 -0.9265 -0.6832 -0.6504 -0.3202 -0.2959 0.2048 0.2057 0.3516 0.3526 0.3831 0.3835 0.4144 0.4281 0.4631 0.4740 0.5315 0.5428 0.6608 0.6774 0.7199 0.7429 0.8267 0.8285 0.8474 0.8712 0.8977 0.8996 0.9151 0.9256 0.9388 0.9415 1.0092 1.0185 1.0324 1.0385 1.1032 1.1087 1.2193 1.2546 1.3139 1.3613 1.4250 1.4534 1.5569 1.5827 2.3753 2.3801 5.1194 5.1439 5.9525 6.0773 6.6232 6.6490 6.8579 6.9947 7.6842 7.7145 7.9465 8.0174 8.1699 8.2482 8.3513 8.3571 8.4061 8.4397 8.5306 8.5800 8.8090 8.8215 8.9275 8.9447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 42086 PWs) bands (ev): -21.1847 -21.1847 -21.1845 -21.1845 -21.1748 -21.1748 -21.1745 -21.1745 -18.2483 -18.2483 -18.2474 -18.2474 -18.2373 -18.2373 -18.2363 -18.2363 -18.1722 -18.1722 -18.1721 -18.1721 -16.3896 -16.3896 -16.3880 -16.3880 -16.2948 -16.2948 -12.1600 -12.1600 -12.1241 -12.1241 -11.3848 -11.3848 -11.3676 -11.3676 -11.3355 -11.3355 -11.3027 -11.3027 -10.9902 -10.9902 -10.9035 -10.9035 -10.8055 -10.8055 -6.7162 -6.7162 -6.5563 -6.5563 -5.1386 -5.1386 -5.1341 -5.1341 -5.0430 -5.0430 -3.7159 -3.7159 -3.7050 -3.7050 -3.6781 -3.6781 -3.6740 -3.6740 -3.6065 -3.6065 -3.5823 -3.5823 -1.6886 -1.6886 -1.4509 -1.4509 -1.1859 -1.1859 -0.8114 -0.8114 -0.6779 -0.6779 -0.4433 -0.4433 0.0532 0.0532 0.2779 0.2779 0.3793 0.3793 0.4668 0.4668 0.5173 0.5173 0.5737 0.5737 0.6013 0.6013 0.6702 0.6702 0.6931 0.6931 0.7786 0.7786 0.8033 0.8033 0.9017 0.9017 0.9367 0.9367 1.0290 1.0290 1.1212 1.1212 1.1423 1.1423 1.1696 1.1696 1.2303 1.2303 1.4450 1.4450 1.8090 1.8090 2.2133 2.2133 5.4117 5.4117 5.7645 5.7645 6.8715 6.8715 7.3657 7.3657 7.7844 7.7844 8.0296 8.0296 8.3312 8.3312 8.5727 8.5727 8.6581 8.6581 8.7817 8.7817 8.8443 8.8443 8.8603 8.8603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2714 ( 42088 PWs) bands (ev): -21.1847 -21.1847 -21.1845 -21.1845 -21.1748 -21.1748 -21.1745 -21.1745 -18.2483 -18.2483 -18.2474 -18.2474 -18.2373 -18.2373 -18.2363 -18.2363 -18.1722 -18.1722 -18.1721 -18.1721 -16.3895 -16.3895 -16.3881 -16.3881 -16.2948 -16.2948 -12.1554 -12.1552 -12.1299 -12.1297 -11.3840 -11.3826 -11.3582 -11.3575 -11.3412 -11.3380 -11.3174 -11.3145 -10.9872 -10.9869 -10.8995 -10.8995 -10.8041 -10.8040 -6.7271 -6.7269 -6.5474 -6.5472 -5.1427 -5.1408 -5.1324 -5.1303 -5.0424 -5.0422 -3.7230 -3.7191 -3.7012 -3.6956 -3.6818 -3.6782 -3.6751 -3.6739 -3.6047 -3.6039 -3.5845 -3.5835 -1.6854 -1.6691 -1.5014 -1.4819 -1.1931 -1.1908 -0.7781 -0.7725 -0.6490 -0.6350 -0.4919 -0.4813 0.1364 0.1383 0.2697 0.2784 0.3725 0.3791 0.4281 0.4445 0.4969 0.5132 0.5443 0.5544 0.6231 0.6267 0.6421 0.6517 0.6565 0.6611 0.7514 0.7659 0.8366 0.8434 0.8952 0.9143 0.9601 0.9717 1.0167 1.0214 1.0831 1.1153 1.1307 1.1607 1.1624 1.1767 1.2176 1.2254 1.4349 1.4385 1.8393 1.8528 2.2003 2.2045 5.3538 5.3896 5.8149 5.8429 6.8207 6.8275 7.4413 7.4920 7.6157 7.7049 8.0041 8.0107 8.3487 8.3639 8.5943 8.6097 8.7479 8.7595 8.8650 8.8892 8.8965 8.9201 8.9901 9.0187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 42055 PWs) bands (ev): -21.1847 -21.1847 -21.1845 -21.1845 -21.1748 -21.1748 -21.1745 -21.1745 -18.2483 -18.2483 -18.2474 -18.2474 -18.2373 -18.2373 -18.2363 -18.2363 -18.1722 -18.1722 -18.1722 -18.1721 -16.3896 -16.3896 -16.3880 -16.3880 -16.2948 -16.2948 -12.1601 -12.1600 -12.1239 -12.1239 -11.3959 -11.3955 -11.3550 -11.3545 -11.3244 -11.3238 -11.3170 -11.3164 -10.9906 -10.9904 -10.9017 -10.9015 -10.8065 -10.8065 -6.7173 -6.7172 -6.5553 -6.5550 -5.1389 -5.1373 -5.1370 -5.1321 -5.0434 -5.0427 -3.7106 -3.7069 -3.7064 -3.7008 -3.6884 -3.6862 -3.6750 -3.6726 -3.6024 -3.6019 -3.5876 -3.5870 -1.6850 -1.6580 -1.4904 -1.4433 -1.1694 -1.1687 -0.9273 -0.8953 -0.6379 -0.6101 -0.3940 -0.3806 0.1440 0.1495 0.1635 0.1682 0.3194 0.3217 0.5055 0.5095 0.5256 0.5350 0.5819 0.5852 0.6047 0.6093 0.6276 0.6316 0.7537 0.7615 0.7730 0.7801 0.8291 0.8387 0.8483 0.8507 0.9571 0.9586 0.9979 1.0211 1.0429 1.0584 1.1083 1.1120 1.2095 1.2096 1.3310 1.3323 1.3585 1.3634 1.7933 1.8043 2.2493 2.2564 5.3606 5.4161 5.6937 5.8419 6.8637 6.8672 7.3809 7.5092 7.7239 7.7672 8.0062 8.0882 8.2622 8.2706 8.5145 8.5203 8.7308 8.7391 8.8881 8.8920 8.9823 8.9938 9.0006 9.0055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2714 ( 42096 PWs) bands (ev): -21.1847 -21.1847 -21.1845 -21.1845 -21.1748 -21.1748 -21.1745 -21.1745 -18.2483 -18.2483 -18.2474 -18.2474 -18.2373 -18.2373 -18.2363 -18.2363 -18.1722 -18.1722 -18.1722 -18.1721 -16.3895 -16.3895 -16.3881 -16.3881 -16.2948 -16.2948 -12.1551 -12.1549 -12.1301 -12.1299 -11.3855 -11.3844 -11.3531 -11.3518 -11.3414 -11.3374 -11.3226 -11.3187 -10.9863 -10.9860 -10.8994 -10.8990 -10.8045 -10.8045 -6.7285 -6.7281 -6.5463 -6.5458 -5.1433 -5.1418 -5.1315 -5.1293 -5.0427 -5.0422 -3.7194 -3.7161 -3.6943 -3.6931 -3.6883 -3.6862 -3.6768 -3.6732 -3.6020 -3.6007 -3.5888 -3.5876 -1.6906 -1.6554 -1.5249 -1.4673 -1.1854 -1.1710 -0.8462 -0.8229 -0.6577 -0.6253 -0.4330 -0.4124 0.1922 0.1925 0.2502 0.2543 0.3292 0.3350 0.4160 0.4256 0.4677 0.4792 0.5603 0.5654 0.5886 0.6001 0.6641 0.6714 0.7187 0.7290 0.7895 0.7955 0.8305 0.8413 0.8982 0.9011 0.9231 0.9360 1.0075 1.0179 1.0491 1.0569 1.1410 1.1537 1.1652 1.1714 1.2999 1.3106 1.3565 1.3591 1.8429 1.8606 2.2213 2.2304 5.3619 5.4076 5.7558 5.8642 6.8527 6.8814 7.2996 7.4124 7.7082 7.8006 8.0001 8.0126 8.3819 8.4158 8.6895 8.6971 8.7431 8.7485 8.8347 8.8545 8.9210 8.9400 9.0114 9.0165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2714 ( 42071 PWs) bands (ev): -21.1849 -21.1849 -21.1843 -21.1843 -21.1749 -21.1749 -21.1743 -21.1743 -18.2489 -18.2488 -18.2468 -18.2468 -18.2380 -18.2380 -18.2357 -18.2357 -18.1722 -18.1722 -18.1721 -18.1721 -16.3906 -16.3906 -16.3876 -16.3876 -16.2949 -16.2949 -12.1762 -12.1760 -12.1222 -12.1221 -11.3832 -11.3783 -11.3423 -11.3391 -11.3376 -11.3278 -11.3158 -11.3065 -11.0370 -11.0368 -10.8447 -10.8443 -10.8048 -10.8047 -6.8552 -6.8549 -6.4476 -6.4472 -5.1612 -5.1596 -5.1338 -5.1322 -5.0493 -5.0484 -3.7503 -3.7467 -3.7301 -3.7276 -3.7009 -3.6996 -3.6744 -3.6734 -3.6129 -3.6115 -3.6004 -3.5999 -1.7644 -1.7327 -1.3743 -1.3232 -1.2039 -1.1811 -0.9773 -0.9354 -0.6855 -0.6429 -0.3022 -0.2781 0.2451 0.2473 0.3066 0.3176 0.3397 0.3586 0.3949 0.4014 0.5118 0.5304 0.5701 0.5879 0.6411 0.6566 0.7329 0.7423 0.7969 0.8147 0.8371 0.8559 0.8733 0.8857 0.9308 0.9361 0.9612 0.9712 0.9894 1.0052 1.0233 1.0322 1.0582 1.0686 1.2484 1.2912 1.3340 1.3824 1.4212 1.4406 1.5806 1.5887 2.3722 2.3765 5.0857 5.1390 5.9360 6.0746 6.6145 6.7183 6.8627 6.9645 7.7410 7.7647 7.9502 7.9902 8.1485 8.2247 8.3621 8.3635 8.4479 8.4590 8.6207 8.6493 8.7540 8.7594 8.8595 8.8747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.3726 ev ! total energy = -740.80249934 Ry Harris-Foulkes estimate = -740.80249934 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -338.21090522 Ry hartree contribution = 213.35769303 Ry xc contribution = -181.14771529 Ry ewald contribution = -434.80157186 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs3Bi2Cl9.save init_run : 13.14s CPU 8.72s WALL ( 1 calls) electrons : 343.81s CPU 250.06s WALL ( 1 calls) Called by init_run: wfcinit : 9.50s CPU 6.29s WALL ( 1 calls) potinit : 0.48s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 254.37s CPU 201.12s WALL ( 10 calls) sum_band : 75.78s CPU 39.51s WALL ( 10 calls) v_of_rho : 0.58s CPU 0.30s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.54s CPU 0.28s WALL ( 10 calls) newd : 13.21s CPU 9.22s WALL ( 10 calls) mix_rho : 0.49s CPU 0.24s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.39s CPU 0.71s WALL ( 189 calls) cegterg : 232.87s CPU 190.04s WALL ( 90 calls) Called by sum_band: sum_band:bec : 4.04s CPU 2.05s WALL ( 90 calls) addusdens : 5.24s CPU 3.50s WALL ( 10 calls) Called by *egterg: h_psi : 175.62s CPU 130.74s WALL ( 501 calls) s_psi : 9.41s CPU 9.34s WALL ( 501 calls) g_psi : 0.16s CPU 0.18s WALL ( 402 calls) cdiaghg : 33.79s CPU 33.86s WALL ( 483 calls) cegterg:over : 7.87s CPU 7.81s WALL ( 402 calls) cegterg:upda : 6.43s CPU 6.45s WALL ( 402 calls) cegterg:last : 2.16s CPU 2.14s WALL ( 90 calls) cdiaghg:chol : 1.09s CPU 1.13s WALL ( 483 calls) cdiaghg:inve : 0.92s CPU 0.92s WALL ( 483 calls) cdiaghg:para : 2.09s CPU 2.10s WALL ( 966 calls) Called by h_psi: h_psi:vloc : 155.03s CPU 110.35s WALL ( 501 calls) h_psi:vnl : 19.80s CPU 19.82s WALL ( 501 calls) add_vuspsi : 10.15s CPU 10.20s WALL ( 501 calls) General routines calbec : 19.39s CPU 14.55s WALL ( 591 calls) fft : 2.04s CPU 1.07s WALL ( 304 calls) ffts : 0.47s CPU 0.24s WALL ( 80 calls) fftw : 201.33s CPU 132.14s WALL ( 167316 calls) interpolate : 1.02s CPU 0.54s WALL ( 80 calls) Parallel routines fft_scatter : 115.16s CPU 87.37s WALL ( 167700 calls) PWSCF : 6m13.94s CPU 4m44.70s WALL This run was terminated on: 21: 1:54 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=