Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:14:13 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 118 118 31 7592 7592 1039 Max 119 119 32 7601 7601 1046 Sum 4267 4267 1147 273485 273485 37543 bravais-lattice index = 14 lattice parameter (alat) = 13.9273 a.u. unit-cell volume = 2828.3934 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.927281 celldm(2)= 1.000000 celldm(3)= 1.208955 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 1.208955 ) 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 0.827160 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 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 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 As 5.00 74.92160 As( 1.00) Cl 7.00 35.45300 Cl( 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 0.2757202), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2757202), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2757202), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2757202), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2757202), 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: 273485 G-vectors FFT dimensions: ( 80, 80, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.51 Mb ( 1916, 120) NL pseudopotentials 7.60 Mb ( 958, 520) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.06 Mb ( 7594) G-vector shells 0.03 Mb ( 3491) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.03 Mb ( 1916, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.90 Mb ( 520, 2, 120) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 99.88492, renormalised to 100.00000 Starting wfc are 118 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 7.8 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.62E-04, avg # of iterations = 3.8 total cpu time spent up to now is 38.7 secs total energy = -471.72436118 Ry Harris-Foulkes estimate = -472.21724302 Ry estimated scf accuracy < 0.68713162 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 4.0 total cpu time spent up to now is 56.3 secs total energy = -471.87054700 Ry Harris-Foulkes estimate = -472.09740787 Ry estimated scf accuracy < 0.41411219 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 3.8 total cpu time spent up to now is 72.1 secs total energy = -471.97361223 Ry Harris-Foulkes estimate = -471.98605130 Ry estimated scf accuracy < 0.02562181 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 10.9 total cpu time spent up to now is 93.1 secs total energy = -471.97900499 Ry Harris-Foulkes estimate = -471.98194356 Ry estimated scf accuracy < 0.00634544 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-06, avg # of iterations = 6.1 total cpu time spent up to now is 110.7 secs total energy = -471.98061543 Ry Harris-Foulkes estimate = -471.98090630 Ry estimated scf accuracy < 0.00085678 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-07, avg # of iterations = 2.9 total cpu time spent up to now is 126.1 secs total energy = -471.98080320 Ry Harris-Foulkes estimate = -471.98080194 Ry estimated scf accuracy < 0.00002361 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 3.3 total cpu time spent up to now is 142.3 secs total energy = -471.98081126 Ry Harris-Foulkes estimate = -471.98081088 Ry estimated scf accuracy < 0.00000048 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 4.0 total cpu time spent up to now is 163.8 secs total energy = -471.98081177 Ry Harris-Foulkes estimate = -471.98081176 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 2.2 total cpu time spent up to now is 179.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34115 PWs) bands (ev): -15.2548 -15.2548 -15.2323 -15.2323 -15.1101 -15.1101 -12.4398 -12.4398 -12.3624 -12.3624 -11.2365 -11.2365 -11.2316 -11.2316 -11.2027 -11.2027 -11.1977 -11.1977 -10.2496 -10.2496 -9.8800 -9.8800 -9.8791 -9.8791 -6.5102 -6.5102 -6.1504 -6.1504 -4.1097 -4.1097 -4.0990 -4.0990 -3.9490 -3.9490 -2.8496 -2.8496 -2.8176 -2.8176 -2.7444 -2.7444 -2.6939 -2.6939 -2.6156 -2.6156 -2.5779 -2.5779 -1.5097 -1.5097 -1.3691 -1.3691 -1.2242 -1.2242 -0.9569 -0.9569 -0.9032 -0.9032 -0.2921 -0.2921 0.6362 0.6362 0.7111 0.7111 0.7327 0.7327 0.7536 0.7536 0.7875 0.7875 1.1559 1.1559 1.2037 1.2037 1.3327 1.3327 1.4012 1.4012 1.4699 1.4699 1.5154 1.5154 1.6142 1.6142 1.7047 1.7047 1.7281 1.7281 1.9217 1.9217 1.9476 1.9476 2.0876 2.0876 2.5102 2.5102 2.5455 2.5455 2.6093 2.6093 3.6180 3.6180 6.1138 6.1138 6.8409 6.8409 6.9689 6.9689 7.5553 7.5553 7.8232 7.8232 7.9252 7.9252 8.5527 8.5527 8.6371 8.6371 8.6378 8.6378 9.4304 9.4304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2757 ( 34206 PWs) bands (ev): -15.2515 -15.2515 -15.2350 -15.2350 -15.1104 -15.1104 -12.4250 -12.4249 -12.3829 -12.3829 -11.2458 -11.2408 -11.2408 -11.2359 -11.1978 -11.1929 -11.1925 -11.1876 -10.2360 -10.2360 -9.8816 -9.8811 -9.8806 -9.8801 -6.5924 -6.5924 -6.0658 -6.0658 -4.1675 -4.1660 -4.0576 -4.0565 -3.9306 -3.9305 -2.9045 -2.9034 -2.8648 -2.8643 -2.7629 -2.7601 -2.6453 -2.6434 -2.5568 -2.5553 -2.5287 -2.5281 -1.4553 -1.4155 -1.3341 -1.3129 -1.3085 -1.2927 -1.1150 -1.0570 -1.0471 -0.9911 -0.3052 -0.3041 0.6011 0.6069 0.7032 0.7118 0.7706 0.7857 0.7968 0.8027 0.8592 0.8616 1.1355 1.1433 1.1759 1.1894 1.3811 1.3845 1.4144 1.4197 1.4938 1.5045 1.5598 1.5601 1.6181 1.6188 1.7726 1.7879 1.7994 1.8160 1.9130 1.9160 1.9788 1.9812 1.9825 1.9858 2.5231 2.5321 2.5671 2.5711 2.6266 2.6278 3.3769 3.3793 6.2861 6.2996 6.4990 6.5337 6.5857 6.6336 7.4773 7.4775 8.1112 8.1842 8.2558 8.3300 8.9480 8.9513 8.9521 8.9562 8.9631 8.9683 9.5315 9.5318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 34162 PWs) bands (ev): -15.2497 -15.2497 -15.2333 -15.2333 -15.1098 -15.1098 -12.4287 -12.4287 -12.3689 -12.3689 -11.2634 -11.2626 -11.2434 -11.2417 -11.2076 -11.2052 -11.1939 -11.1924 -10.2104 -10.2103 -9.9337 -9.9335 -9.8798 -9.8796 -6.4329 -6.4329 -6.1635 -6.1634 -4.0820 -4.0755 -4.0736 -4.0682 -3.9281 -3.9248 -2.7747 -2.7702 -2.7569 -2.7513 -2.6982 -2.6961 -2.6687 -2.6631 -2.5704 -2.5673 -2.5126 -2.5113 -1.5508 -1.5457 -1.3936 -1.3894 -1.2734 -1.2689 -1.0239 -1.0148 -0.9479 -0.9421 -0.3194 -0.3129 0.4448 0.4478 0.5605 0.5740 0.6513 0.6641 0.7630 0.7635 0.8821 0.8901 1.0069 1.0084 1.1463 1.1508 1.2454 1.2649 1.2972 1.3005 1.3617 1.3825 1.4465 1.4557 1.4870 1.4932 1.8025 1.8084 1.8561 1.8599 1.9606 1.9727 1.9993 2.0122 2.0910 2.0999 2.3858 2.4082 2.4793 2.5109 2.5562 2.5744 3.5038 3.5070 6.4551 6.4586 6.7634 6.7820 6.8423 6.8706 7.5923 7.6095 7.9899 8.0120 8.1036 8.1419 8.9538 8.9562 8.9822 8.9858 9.0705 9.0723 9.7119 9.7155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2757 ( 34196 PWs) bands (ev): -15.2473 -15.2473 -15.2351 -15.2351 -15.1100 -15.1100 -12.4174 -12.4174 -12.3851 -12.3851 -11.2612 -11.2611 -11.2447 -11.2442 -11.2107 -11.2086 -11.1912 -11.1898 -10.1990 -10.1989 -9.9325 -9.9322 -9.8807 -9.8805 -6.4959 -6.4954 -6.1036 -6.1031 -4.1218 -4.1191 -4.0409 -4.0395 -3.9147 -3.9130 -2.8269 -2.8177 -2.7856 -2.7786 -2.6998 -2.6971 -2.6343 -2.6275 -2.5215 -2.5196 -2.4989 -2.4948 -1.5493 -1.5429 -1.3789 -1.3521 -1.3125 -1.2958 -1.1100 -1.1016 -0.9640 -0.9607 -0.3351 -0.3337 0.4832 0.4851 0.6308 0.6388 0.6772 0.6895 0.7688 0.7750 0.8809 0.8883 0.9505 0.9570 1.1108 1.1155 1.2679 1.2845 1.3510 1.3672 1.4168 1.4318 1.4586 1.4659 1.4732 1.5001 1.7827 1.7950 1.8586 1.8690 1.9302 1.9348 1.9977 2.0048 2.1317 2.1443 2.3743 2.3988 2.5114 2.5510 2.5727 2.6037 3.3618 3.3639 6.4683 6.4930 6.6323 6.6583 6.7005 6.7422 7.7361 7.7491 7.9069 7.9161 8.3364 8.3494 9.1953 9.1962 9.3333 9.3357 9.3448 9.3506 9.6905 9.6911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 34186 PWs) bands (ev): -15.2428 -15.2428 -15.2361 -15.2361 -15.1096 -15.1096 -12.4110 -12.4110 -12.3820 -12.3820 -11.2870 -11.2870 -11.2482 -11.2482 -11.2188 -11.2188 -11.1877 -11.1877 -10.1446 -10.1446 -10.0140 -10.0140 -9.8799 -9.8799 -6.3226 -6.3226 -6.2094 -6.2094 -4.0499 -4.0499 -4.0410 -4.0410 -3.9044 -3.9044 -2.7128 -2.7128 -2.6955 -2.6955 -2.6288 -2.6288 -2.6138 -2.6138 -2.5212 -2.5212 -2.4393 -2.4393 -1.6163 -1.6163 -1.3872 -1.3872 -1.3476 -1.3476 -1.1354 -1.1354 -0.8064 -0.8064 -0.4703 -0.4703 0.2309 0.2309 0.4920 0.4920 0.6213 0.6213 0.7663 0.7663 0.9100 0.9100 0.9535 0.9535 1.0374 1.0374 1.1199 1.1199 1.2340 1.2340 1.3214 1.3214 1.3765 1.3765 1.3999 1.3999 1.7810 1.7810 1.8949 1.8949 2.0500 2.0500 2.0929 2.0929 2.1231 2.1231 2.2262 2.2262 2.5415 2.5415 2.7515 2.7515 3.1967 3.1967 6.6860 6.6860 6.7961 6.7961 6.8630 6.8630 7.5929 7.5929 8.1745 8.1745 8.3155 8.3155 9.5457 9.5457 9.6129 9.6129 9.8380 9.8384 9.8742 9.8746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2757 ( 34140 PWs) bands (ev): -15.2420 -15.2420 -15.2364 -15.2364 -15.1096 -15.1096 -12.4073 -12.4073 -12.3895 -12.3895 -11.2898 -11.2897 -11.2386 -11.2384 -11.2180 -11.2179 -11.1984 -11.1982 -10.1367 -10.1367 -10.0097 -10.0097 -9.8794 -9.8794 -6.3540 -6.3537 -6.1865 -6.1862 -4.0643 -4.0598 -4.0365 -4.0312 -3.9001 -3.8994 -2.7470 -2.7351 -2.6876 -2.6743 -2.6298 -2.6198 -2.6093 -2.6048 -2.5187 -2.5167 -2.4452 -2.4410 -1.6030 -1.5963 -1.4840 -1.4667 -1.4063 -1.3952 -1.0051 -1.0032 -0.7945 -0.7911 -0.5365 -0.5337 0.3316 0.3338 0.4584 0.4625 0.6168 0.6183 0.7657 0.7768 0.8547 0.8682 1.0273 1.0351 1.0695 1.0837 1.1132 1.1140 1.2107 1.2429 1.2704 1.2923 1.3672 1.3712 1.5056 1.5070 1.7675 1.7887 1.8202 1.8382 2.0114 2.0313 2.0533 2.0742 2.0941 2.1026 2.2161 2.2193 2.5438 2.5466 2.7820 2.7865 3.1838 3.1839 6.4757 6.4821 6.9120 6.9194 7.0016 7.0047 7.7188 7.7264 8.0332 8.0693 8.1731 8.1943 9.6440 9.6531 9.7665 9.7817 9.8195 9.8405 9.8780 9.8813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 34176 PWs) bands (ev): -15.2430 -15.2430 -15.2359 -15.2359 -15.1096 -15.1096 -12.4104 -12.4104 -12.3825 -12.3825 -11.2992 -11.2992 -11.2315 -11.2315 -11.2094 -11.2094 -11.2017 -11.2016 -10.1427 -10.1426 -10.0182 -10.0182 -9.8775 -9.8775 -6.3261 -6.3260 -6.2063 -6.2062 -4.0521 -4.0480 -4.0455 -4.0347 -3.9052 -3.9033 -2.7012 -2.6945 -2.6921 -2.6829 -2.6497 -2.6459 -2.6220 -2.6132 -2.5231 -2.5215 -2.4495 -2.4475 -1.5270 -1.5223 -1.4221 -1.4172 -1.3825 -1.3810 -1.2195 -1.2165 -0.7582 -0.7557 -0.4469 -0.4403 0.3562 0.3577 0.3813 0.3826 0.5462 0.5465 0.8011 0.8046 0.9405 0.9491 0.9896 0.9919 1.0799 1.0821 1.1167 1.1213 1.2259 1.2287 1.2709 1.2735 1.3415 1.3519 1.3637 1.3639 1.8154 1.8173 1.8930 1.9040 1.9912 1.9942 2.0502 2.0541 2.1669 2.1684 2.3188 2.3206 2.4093 2.4099 2.7696 2.7760 3.2553 3.2593 6.4667 6.4692 6.8545 6.8766 6.9359 6.9418 7.8886 7.9061 8.0109 8.0151 8.2359 8.2562 9.4295 9.4351 9.6946 9.6957 9.7294 9.7311 10.0027 10.0116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2757 ( 34163 PWs) bands (ev): -15.2420 -15.2420 -15.2364 -15.2364 -15.1096 -15.1096 -12.4063 -12.4063 -12.3903 -12.3903 -11.2965 -11.2964 -11.2278 -11.2278 -11.2171 -11.2164 -11.2039 -11.2033 -10.1344 -10.1344 -10.0146 -10.0146 -9.8766 -9.8766 -6.3577 -6.3571 -6.1832 -6.1826 -4.0668 -4.0637 -4.0313 -4.0271 -3.9009 -3.8998 -2.7393 -2.7283 -2.6721 -2.6679 -2.6450 -2.6401 -2.6162 -2.6066 -2.5171 -2.5160 -2.4518 -2.4467 -1.6248 -1.6223 -1.4387 -1.4308 -1.3552 -1.3500 -1.0988 -1.0966 -0.8024 -0.8005 -0.4880 -0.4868 0.4032 0.4044 0.4552 0.4571 0.5671 0.5690 0.7061 0.7107 0.9481 0.9538 0.9989 1.0082 1.0281 1.0427 1.1537 1.1785 1.2383 1.2591 1.3035 1.3157 1.3557 1.3654 1.4299 1.4372 1.7660 1.7742 1.8578 1.8626 1.9490 1.9563 2.0751 2.0824 2.1058 2.1093 2.2932 2.3018 2.4105 2.4133 2.8229 2.8288 3.2132 3.2155 6.5618 6.5781 6.8296 6.8415 6.9426 6.9498 7.8292 7.8424 7.9953 8.0233 8.1483 8.1668 9.6539 9.6657 9.7019 9.7116 9.9309 9.9335 10.0172 10.0215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2757 ( 34196 PWs) bands (ev): -15.2475 -15.2475 -15.2349 -15.2349 -15.1101 -15.1101 -12.4182 -12.4182 -12.3842 -12.3842 -11.2704 -11.2696 -11.2346 -11.2331 -11.2035 -11.2034 -11.1989 -11.1982 -10.1988 -10.1987 -9.9336 -9.9334 -9.8797 -9.8795 -6.4963 -6.4960 -6.1031 -6.1027 -4.1229 -4.1192 -4.0408 -4.0383 -3.9151 -3.9130 -2.8379 -2.8256 -2.7775 -2.7692 -2.6999 -2.6975 -2.6236 -2.6213 -2.5323 -2.5275 -2.4967 -2.4937 -1.4888 -1.4694 -1.3873 -1.3836 -1.3739 -1.3554 -1.1079 -1.1066 -0.9616 -0.9574 -0.3220 -0.3214 0.5263 0.5401 0.5718 0.5789 0.6527 0.6628 0.7887 0.7968 0.8862 0.8897 0.9913 0.9944 1.1026 1.1105 1.2344 1.2501 1.3216 1.3366 1.4253 1.4355 1.4712 1.4835 1.5448 1.5531 1.7567 1.7608 1.8503 1.8593 1.9054 1.9281 1.9447 1.9628 2.1679 2.1896 2.3963 2.4274 2.5236 2.5561 2.5809 2.5995 3.3559 3.3583 6.2349 6.2510 6.7194 6.7351 6.8714 6.8923 7.7308 7.7433 8.0371 8.0663 8.1950 8.2285 9.1829 9.1847 9.2787 9.2794 9.5058 9.5063 9.7012 9.7039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.2992 ev ! total energy = -471.98081179 Ry Harris-Foulkes estimate = -471.98081179 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.45666382 Ry hartree contribution = 75.28167483 Ry xc contribution = -139.61198686 Ry ewald contribution = -339.19383595 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs3As2Cl9.save init_run : 9.46s CPU 6.11s WALL ( 1 calls) electrons : 237.14s CPU 171.46s WALL ( 1 calls) Called by init_run: wfcinit : 6.69s CPU 4.27s WALL ( 1 calls) potinit : 0.33s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 179.07s CPU 138.52s WALL ( 10 calls) sum_band : 47.77s CPU 25.44s WALL ( 10 calls) v_of_rho : 0.28s CPU 0.15s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.26s CPU 0.14s WALL ( 10 calls) newd : 10.70s CPU 7.73s WALL ( 10 calls) mix_rho : 0.27s CPU 0.15s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.08s CPU 1.13s WALL ( 189 calls) cegterg : 147.72s CPU 122.32s WALL ( 90 calls) Called by sum_band: sum_band:bec : 3.37s CPU 1.72s WALL ( 90 calls) addusdens : 3.32s CPU 2.18s WALL ( 10 calls) Called by *egterg: h_psi : 105.73s CPU 79.10s WALL ( 527 calls) s_psi : 9.80s CPU 9.81s WALL ( 527 calls) g_psi : 0.29s CPU 0.30s WALL ( 428 calls) cdiaghg : 13.88s CPU 14.05s WALL ( 509 calls) cegterg:over : 7.47s CPU 7.51s WALL ( 428 calls) cegterg:upda : 7.94s CPU 8.07s WALL ( 428 calls) cegterg:last : 2.26s CPU 2.25s WALL ( 90 calls) cdiaghg:chol : 0.92s CPU 0.86s WALL ( 509 calls) cdiaghg:inve : 0.60s CPU 0.62s WALL ( 509 calls) cdiaghg:para : 1.09s CPU 1.15s WALL ( 1018 calls) Called by h_psi: h_psi:vloc : 81.86s CPU 55.71s WALL ( 527 calls) h_psi:vnl : 22.71s CPU 22.53s WALL ( 527 calls) add_vuspsi : 11.38s CPU 11.35s WALL ( 527 calls) General routines calbec : 22.28s CPU 16.77s WALL ( 617 calls) fft : 0.85s CPU 0.45s WALL ( 192 calls) fftw : 103.74s CPU 65.88s WALL ( 143892 calls) Parallel routines fft_scatter : 30.08s CPU 22.40s WALL ( 144084 calls) PWSCF : 4m13.10s CPU 3m 5.60s WALL This run was terminated on: 18:17:18 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=