Program PWSCF v.5.4.0 starts on 3Aug2017 at 18: 4:27 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 125 125 34 5565 5565 790 Max 126 126 35 5570 5570 792 Sum 4507 4507 1237 200401 200401 28475 bravais-lattice index = 14 lattice parameter (alat) = 14.3111 a.u. unit-cell volume = 2072.5496 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 14.311110 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 S 6.00 32.06500 S( 1.00) Co 17.00 58.93320 Co( 1.00) I 7.00 126.90450 I( 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v 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 3s_v -3s_v 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 200401 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 1404, 38) NL pseudopotentials 1.09 Mb ( 702, 102) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.04 Mb ( 5570) G-vector shells 0.01 Mb ( 1029) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.26 Mb ( 1404, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.12 Mb ( 102, 2, 38) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 29.99960, renormalised to 30.00000 Starting wfc are 36 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.6 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 10.7 secs total energy = -331.74677985 Ry Harris-Foulkes estimate = -334.78745421 Ry estimated scf accuracy < 3.56172965 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 17.6 secs total energy = -332.35797558 Ry Harris-Foulkes estimate = -345.16180457 Ry estimated scf accuracy < 50.62235904 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 23.4 secs total energy = -335.43665844 Ry Harris-Foulkes estimate = -336.39670008 Ry estimated scf accuracy < 12.66707349 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 28.0 secs total energy = -335.40178193 Ry Harris-Foulkes estimate = -335.46162864 Ry estimated scf accuracy < 10.53390383 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 32.9 secs total energy = -335.98962074 Ry Harris-Foulkes estimate = -335.40400716 Ry estimated scf accuracy < 10.16314654 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 37.4 secs total energy = -330.84492828 Ry Harris-Foulkes estimate = -336.01013140 Ry estimated scf accuracy < 12.02816822 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 negative rho (up, down): 1.036E-01 0.000E+00 total cpu time spent up to now is 43.9 secs total energy = -342.81915075 Ry Harris-Foulkes estimate = -338.55540026 Ry estimated scf accuracy < 41.28884719 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 50.2 secs total energy = -338.67892138 Ry Harris-Foulkes estimate = -343.40343841 Ry estimated scf accuracy < 64.46167229 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 negative rho (up, down): 1.153E-05 0.000E+00 total cpu time spent up to now is 56.0 secs total energy = -338.28124207 Ry Harris-Foulkes estimate = -339.31412897 Ry estimated scf accuracy < 44.74933116 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 1.115E-05 0.000E+00 total cpu time spent up to now is 60.6 secs total energy = -339.65482212 Ry Harris-Foulkes estimate = -338.30080722 Ry estimated scf accuracy < 42.51493472 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 2.453E-03 0.000E+00 total cpu time spent up to now is 65.2 secs total energy = -333.51338471 Ry Harris-Foulkes estimate = -339.68222918 Ry estimated scf accuracy < 46.06919463 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 negative rho (up, down): 2.813E-03 0.000E+00 total cpu time spent up to now is 70.5 secs total energy = -330.60922932 Ry Harris-Foulkes estimate = -333.96360831 Ry estimated scf accuracy < 31.26044749 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 negative rho (up, down): 1.081E-03 0.000E+00 total cpu time spent up to now is 78.0 secs total energy = -334.30112713 Ry Harris-Foulkes estimate = -335.08327424 Ry estimated scf accuracy < 3.57489266 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 negative rho (up, down): 5.026E-02 0.000E+00 total cpu time spent up to now is 82.9 secs total energy = -334.04416244 Ry Harris-Foulkes estimate = -335.09401122 Ry estimated scf accuracy < 2.86700097 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-03, avg # of iterations = 1.9 total cpu time spent up to now is 87.8 secs total energy = -333.96981102 Ry Harris-Foulkes estimate = -334.94551697 Ry estimated scf accuracy < 3.99250068 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-03, avg # of iterations = 3.5 total cpu time spent up to now is 93.3 secs total energy = -334.93106453 Ry Harris-Foulkes estimate = -334.91103801 Ry estimated scf accuracy < 1.05846427 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 2.5 total cpu time spent up to now is 98.4 secs total energy = -335.00925624 Ry Harris-Foulkes estimate = -335.19914656 Ry estimated scf accuracy < 3.56236126 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 103.0 secs total energy = -334.98961101 Ry Harris-Foulkes estimate = -335.07229492 Ry estimated scf accuracy < 2.54255746 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 107.6 secs total energy = -335.00885276 Ry Harris-Foulkes estimate = -335.08014555 Ry estimated scf accuracy < 3.48979165 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 1.4 total cpu time spent up to now is 112.4 secs total energy = -334.98293004 Ry Harris-Foulkes estimate = -335.03964591 Ry estimated scf accuracy < 2.79945408 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 117.0 secs total energy = -335.08115456 Ry Harris-Foulkes estimate = -334.98556771 Ry estimated scf accuracy < 2.84646756 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 1.7 total cpu time spent up to now is 121.8 secs total energy = -335.17956906 Ry Harris-Foulkes estimate = -335.52677899 Ry estimated scf accuracy < 6.87770917 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 126.4 secs total energy = -334.84943926 Ry Harris-Foulkes estimate = -335.19316235 Ry estimated scf accuracy < 5.29202719 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 131.1 secs total energy = -335.52747448 Ry Harris-Foulkes estimate = -334.91416352 Ry estimated scf accuracy < 1.84582762 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 2.2 negative rho (up, down): 1.096E-01 0.000E+00 total cpu time spent up to now is 136.3 secs total energy = -333.13430278 Ry Harris-Foulkes estimate = -335.78981851 Ry estimated scf accuracy < 7.88994322 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 5.5 total cpu time spent up to now is 142.9 secs total energy = -332.36699681 Ry Harris-Foulkes estimate = -337.02758580 Ry estimated scf accuracy < 35.16116283 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 4.3 total cpu time spent up to now is 149.0 secs total energy = -334.68519538 Ry Harris-Foulkes estimate = -334.68638222 Ry estimated scf accuracy < 0.52001681 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 1.1 total cpu time spent up to now is 153.7 secs total energy = -334.73217569 Ry Harris-Foulkes estimate = -334.68675070 Ry estimated scf accuracy < 0.50763082 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 1.0 total cpu time spent up to now is 158.4 secs total energy = -334.72939070 Ry Harris-Foulkes estimate = -334.73948654 Ry estimated scf accuracy < 0.75554104 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 1.3 total cpu time spent up to now is 163.1 secs total energy = -334.65506418 Ry Harris-Foulkes estimate = -334.73683549 Ry estimated scf accuracy < 0.78102352 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 1.0 total cpu time spent up to now is 167.8 secs total energy = -334.64441353 Ry Harris-Foulkes estimate = -334.66873622 Ry estimated scf accuracy < 0.35753165 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 1.5 total cpu time spent up to now is 172.6 secs total energy = -334.64309976 Ry Harris-Foulkes estimate = -334.66202379 Ry estimated scf accuracy < 0.47685634 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 1.0 total cpu time spent up to now is 177.4 secs total energy = -334.65447830 Ry Harris-Foulkes estimate = -334.64558556 Ry estimated scf accuracy < 0.20453679 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 1.0 total cpu time spent up to now is 182.1 secs total energy = -334.62609836 Ry Harris-Foulkes estimate = -334.65749882 Ry estimated scf accuracy < 0.43865978 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 1.0 total cpu time spent up to now is 186.8 secs total energy = -334.66473942 Ry Harris-Foulkes estimate = -334.64217686 Ry estimated scf accuracy < 1.03129456 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 1.0 total cpu time spent up to now is 191.5 secs total energy = -334.64400440 Ry Harris-Foulkes estimate = -334.72581518 Ry estimated scf accuracy < 3.48748218 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 1.0 total cpu time spent up to now is 196.2 secs total energy = -334.69809473 Ry Harris-Foulkes estimate = -334.69807120 Ry estimated scf accuracy < 3.23726775 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 1.0 total cpu time spent up to now is 200.9 secs total energy = -334.67734892 Ry Harris-Foulkes estimate = -334.69818028 Ry estimated scf accuracy < 3.23326029 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 1.7 total cpu time spent up to now is 205.8 secs total energy = -334.62751508 Ry Harris-Foulkes estimate = -334.67917614 Ry estimated scf accuracy < 3.02793888 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 1.6 total cpu time spent up to now is 210.7 secs total energy = -334.64397372 Ry Harris-Foulkes estimate = -334.64999949 Ry estimated scf accuracy < 0.12110780 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 1.5 total cpu time spent up to now is 215.6 secs total energy = -334.65785880 Ry Harris-Foulkes estimate = -334.65757705 Ry estimated scf accuracy < 0.42492983 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 220.3 secs total energy = -334.66579264 Ry Harris-Foulkes estimate = -334.65825620 Ry estimated scf accuracy < 0.23004556 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 225.0 secs total energy = -334.65892537 Ry Harris-Foulkes estimate = -334.66640223 Ry estimated scf accuracy < 0.46079104 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 229.7 secs total energy = -334.65280392 Ry Harris-Foulkes estimate = -334.66950503 Ry estimated scf accuracy < 0.27677115 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 234.4 secs total energy = -334.60680766 Ry Harris-Foulkes estimate = -334.65508049 Ry estimated scf accuracy < 0.54256452 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 3.4 total cpu time spent up to now is 239.6 secs total energy = -334.57407203 Ry Harris-Foulkes estimate = -334.76578532 Ry estimated scf accuracy < 3.60011944 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 244.3 secs total energy = -334.64086972 Ry Harris-Foulkes estimate = -334.64999669 Ry estimated scf accuracy < 0.33812492 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 249.0 secs total energy = -334.64220011 Ry Harris-Foulkes estimate = -334.64626119 Ry estimated scf accuracy < 0.39813875 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 253.7 secs total energy = -334.64392681 Ry Harris-Foulkes estimate = -334.64361363 Ry estimated scf accuracy < 0.02735286 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 1.4 total cpu time spent up to now is 258.6 secs total energy = -334.64668929 Ry Harris-Foulkes estimate = -334.64673243 Ry estimated scf accuracy < 0.07747082 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 263.2 secs total energy = -334.64782202 Ry Harris-Foulkes estimate = -334.64678824 Ry estimated scf accuracy < 0.16345959 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 267.9 secs total energy = -334.64613315 Ry Harris-Foulkes estimate = -334.64817419 Ry estimated scf accuracy < 0.43603226 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 272.6 secs total energy = -334.64528374 Ry Harris-Foulkes estimate = -334.64644436 Ry estimated scf accuracy < 0.17994077 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 277.3 secs total energy = -334.64211211 Ry Harris-Foulkes estimate = -334.64539732 Ry estimated scf accuracy < 0.12251364 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 281.9 secs total energy = -334.64098317 Ry Harris-Foulkes estimate = -334.64561718 Ry estimated scf accuracy < 0.19122313 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 286.6 secs total energy = -334.64423229 Ry Harris-Foulkes estimate = -334.64499464 Ry estimated scf accuracy < 0.05316167 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 291.3 secs total energy = -334.64431999 Ry Harris-Foulkes estimate = -334.64442642 Ry estimated scf accuracy < 0.01049446 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 1.9 total cpu time spent up to now is 296.1 secs total energy = -334.64485559 Ry Harris-Foulkes estimate = -334.64485506 Ry estimated scf accuracy < 0.00457417 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 300.8 secs total energy = -334.64482002 Ry Harris-Foulkes estimate = -334.64485576 Ry estimated scf accuracy < 0.00450638 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 1.0 total cpu time spent up to now is 305.5 secs total energy = -334.64484502 Ry Harris-Foulkes estimate = -334.64483016 Ry estimated scf accuracy < 0.00089337 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 310.1 secs total energy = -334.64483111 Ry Harris-Foulkes estimate = -334.64486281 Ry estimated scf accuracy < 0.00502867 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 314.8 secs total energy = -334.64484294 Ry Harris-Foulkes estimate = -334.64485162 Ry estimated scf accuracy < 0.00287147 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 319.5 secs total energy = -334.64480965 Ry Harris-Foulkes estimate = -334.64484438 Ry estimated scf accuracy < 0.00279554 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 324.2 secs total energy = -334.64482197 Ry Harris-Foulkes estimate = -334.64482262 Ry estimated scf accuracy < 0.00002021 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-08, avg # of iterations = 1.0 total cpu time spent up to now is 328.8 secs total energy = -334.64482215 Ry Harris-Foulkes estimate = -334.64482278 Ry estimated scf accuracy < 0.00002513 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-08, avg # of iterations = 1.0 total cpu time spent up to now is 333.5 secs total energy = -334.64482248 Ry Harris-Foulkes estimate = -334.64482249 Ry estimated scf accuracy < 0.00000106 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 338.3 secs total energy = -334.64482249 Ry Harris-Foulkes estimate = -334.64482249 Ry estimated scf accuracy < 0.00000003 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 1.2 total cpu time spent up to now is 343.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25101 PWs) bands (ev): -93.5956 -93.5956 -59.3418 -59.3418 -57.6205 -57.6205 -57.6205 -57.6205 -13.7958 -13.7958 -13.3183 -13.3183 -4.3192 -4.3192 -3.5070 -3.5070 -3.5070 -3.5070 -3.3172 -3.3172 -3.2780 -3.2780 -3.2779 -3.2779 -3.1566 -3.1566 -3.1566 -3.1566 -3.1377 -3.1377 -3.1240 -3.1240 -3.1240 -3.1240 -2.4130 -2.4130 1.7742 1.7743 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 0.9999 0.9999 0.9999 0.9999 0.7162 0.7162 0.7162 0.7162 0.3861 0.3861 0.1865 0.1865 0.1865 0.1865 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 25062 PWs) bands (ev): -93.5954 -93.5954 -59.3418 -59.3418 -57.6204 -57.6204 -57.6204 -57.6204 -13.7952 -13.7952 -13.3185 -13.3185 -4.3269 -4.3269 -3.4882 -3.4840 -3.4794 -3.4794 -3.3496 -3.3496 -3.3139 -3.3139 -3.2932 -3.2750 -3.2313 -3.2313 -3.1940 -3.1729 -3.1508 -3.1508 -3.1274 -3.1274 -3.1274 -3.1204 -2.2331 -2.2331 1.5111 1.5111 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 0.9999 0.9984 0.9984 0.9752 0.8932 0.6216 0.6216 0.2282 0.2270 0.2270 0.1498 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 25006 PWs) bands (ev): -93.5951 -93.5951 -59.3417 -59.3417 -57.6204 -57.6204 -57.6204 -57.6204 -13.7947 -13.7947 -13.3187 -13.3187 -4.3358 -4.3358 -3.4810 -3.4810 -3.4602 -3.4602 -3.3714 -3.3714 -3.3245 -3.3245 -3.2948 -3.2948 -3.2601 -3.2601 -3.2095 -3.2095 -3.1847 -3.1847 -3.1256 -3.1256 -3.1249 -3.1249 -2.0931 -2.0931 1.4568 1.4568 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 0.9998 0.9998 0.9919 0.9919 0.9523 0.9523 0.2057 0.2057 0.1969 0.1969 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 25062 PWs) bands (ev): -93.5954 -93.5954 -59.3418 -59.3418 -57.6204 -57.6204 -57.6204 -57.6204 -13.7952 -13.7952 -13.3185 -13.3185 -4.3269 -4.3269 -3.4882 -3.4840 -3.4794 -3.4794 -3.3496 -3.3496 -3.3139 -3.3139 -3.2932 -3.2750 -3.2313 -3.2313 -3.1940 -3.1729 -3.1508 -3.1508 -3.1274 -3.1273 -3.1273 -3.1204 -2.2331 -2.2331 1.5111 1.5113 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 0.9999 0.9984 0.9984 0.9752 0.8932 0.6216 0.6216 0.2282 0.2270 0.2270 0.1498 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 24981 PWs) bands (ev): -93.5950 -93.5950 -59.3417 -59.3417 -57.6203 -57.6203 -57.6203 -57.6203 -13.7951 -13.7951 -13.3184 -13.3184 -4.3338 -4.3338 -3.5079 -3.5079 -3.4923 -3.4923 -3.3801 -3.3801 -3.3204 -3.3204 -3.2614 -3.2614 -3.2247 -3.2247 -3.1974 -3.1974 -3.1446 -3.1446 -3.1271 -3.1271 -3.0807 -3.0807 -2.1982 -2.1982 1.3850 1.3850 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 0.9998 0.9998 0.9973 0.9973 0.9807 0.9807 0.5105 0.5105 0.2241 0.2241 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 25038 PWs) bands (ev): -93.5953 -93.5953 -59.3417 -59.3417 -57.6204 -57.6204 -57.6204 -57.6204 -13.7946 -13.7946 -13.3185 -13.3185 -4.3583 -4.3358 -3.6015 -3.5314 -3.4697 -3.4661 -3.3747 -3.3698 -3.3567 -3.3445 -3.2628 -3.2470 -3.2375 -3.2151 -3.2027 -3.1962 -3.1664 -3.1646 -3.1298 -3.1202 -3.0961 -3.0903 -2.0931 -2.0555 1.4363 1.4405 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 0.9998 0.9995 0.9990 0.9946 0.9867 0.9789 0.8381 0.8199 0.2596 0.1479 0.0287 0.0189 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 25058 PWs) bands (ev): -93.5954 -93.5954 -59.3418 -59.3418 -57.6204 -57.6204 -57.6204 -57.6204 -13.7947 -13.7947 -13.3186 -13.3186 -4.3506 -4.3288 -3.5633 -3.4961 -3.4672 -3.4573 -3.3740 -3.3685 -3.3530 -3.3166 -3.2906 -3.2694 -3.2558 -3.2127 -3.2075 -3.2075 -3.1583 -3.1580 -3.1304 -3.1232 -3.1158 -3.1020 -2.1269 -2.0861 1.5182 1.5380 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 0.9999 0.9997 0.9936 0.9907 0.9907 0.7412 0.7358 0.2681 0.1781 0.1117 0.0434 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 25006 PWs) bands (ev): -93.5951 -93.5951 -59.3417 -59.3417 -57.6204 -57.6204 -57.6204 -57.6204 -13.7947 -13.7947 -13.3187 -13.3187 -4.3358 -4.3358 -3.4810 -3.4810 -3.4602 -3.4602 -3.3714 -3.3714 -3.3245 -3.3245 -3.2948 -3.2948 -3.2601 -3.2601 -3.2095 -3.2095 -3.1847 -3.1847 -3.1256 -3.1256 -3.1249 -3.1249 -2.0931 -2.0931 1.4568 1.4569 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 0.9998 0.9998 0.9919 0.9919 0.9523 0.9523 0.2057 0.2057 0.1969 0.1969 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 25038 PWs) bands (ev): -93.5953 -93.5953 -59.3417 -59.3417 -57.6204 -57.6204 -57.6204 -57.6204 -13.7946 -13.7946 -13.3185 -13.3185 -4.3583 -4.3358 -3.6015 -3.5314 -3.4697 -3.4661 -3.3747 -3.3698 -3.3567 -3.3445 -3.2628 -3.2470 -3.2375 -3.2151 -3.2027 -3.1962 -3.1664 -3.1646 -3.1298 -3.1202 -3.0961 -3.0903 -2.0931 -2.0555 1.4361 1.4403 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 0.9998 0.9995 0.9990 0.9946 0.9867 0.9789 0.8381 0.8199 0.2596 0.1479 0.0287 0.0189 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 25092 PWs) bands (ev): -93.5956 -93.5956 -59.3418 -59.3418 -57.6205 -57.6205 -57.6205 -57.6205 -13.7945 -13.7945 -13.3184 -13.3184 -4.3590 -4.3590 -3.6250 -3.6250 -3.4647 -3.4647 -3.3813 -3.3813 -3.3662 -3.3662 -3.2417 -3.2417 -3.2181 -3.2181 -3.1798 -3.1798 -3.1669 -3.1669 -3.1139 -3.1139 -3.0512 -3.0512 -2.0505 -2.0505 1.2488 1.2488 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 0.9992 0.9992 0.9957 0.9957 0.9328 0.9328 0.8432 0.8432 0.0988 0.0988 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 25038 PWs) bands (ev): -93.5953 -93.5953 -59.3417 -59.3417 -57.6204 -57.6204 -57.6204 -57.6204 -13.7946 -13.7946 -13.3185 -13.3185 -4.3583 -4.3358 -3.6015 -3.5314 -3.4697 -3.4661 -3.3747 -3.3698 -3.3567 -3.3445 -3.2628 -3.2470 -3.2375 -3.2151 -3.2027 -3.1962 -3.1664 -3.1646 -3.1298 -3.1202 -3.0961 -3.0903 -2.0931 -2.0555 1.4361 1.4403 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 0.9998 0.9995 0.9990 0.9946 0.9867 0.9789 0.8381 0.8199 0.2596 0.1479 0.0287 0.0189 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 25058 PWs) bands (ev): -93.5954 -93.5954 -59.3418 -59.3418 -57.6204 -57.6204 -57.6204 -57.6204 -13.7947 -13.7947 -13.3186 -13.3186 -4.3506 -4.3288 -3.5633 -3.4961 -3.4672 -3.4573 -3.3740 -3.3685 -3.3530 -3.3166 -3.2906 -3.2694 -3.2558 -3.2127 -3.2075 -3.2075 -3.1583 -3.1580 -3.1304 -3.1232 -3.1158 -3.1020 -2.1269 -2.0861 1.5181 1.5380 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 0.9999 0.9997 0.9936 0.9907 0.9907 0.7412 0.7358 0.2681 0.1781 0.1117 0.0434 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 25060 PWs) bands (ev): -93.5954 -93.5954 -59.3418 -59.3418 -57.6204 -57.6204 -57.6204 -57.6204 -13.7944 -13.7944 -13.3185 -13.3185 -4.3708 -4.3376 -3.6569 -3.5185 -3.5107 -3.4459 -3.3784 -3.3775 -3.3607 -3.3409 -3.2667 -3.2433 -3.2244 -3.2201 -3.1907 -3.1739 -3.1651 -3.1605 -3.1462 -3.1211 -3.0930 -3.0668 -2.0699 -2.0193 1.5921 1.6225 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 0.9999 0.9993 0.9973 0.9963 0.9687 0.9002 0.8246 0.7702 0.5404 0.1568 0.0230 0.0034 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -3.1440 ev ! total energy = -334.64482249 Ry Harris-Foulkes estimate = -334.64482249 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -358.99565006 Ry hartree contribution = 180.39810849 Ry xc contribution = -49.28354194 Ry ewald contribution = -106.76097519 Ry smearing contrib. (-TS) = -0.00276379 Ry convergence has been achieved in 68 iterations Writing output data file CoSI.save init_run : 4.30s CPU 2.36s WALL ( 1 calls) electrons : 625.16s CPU 338.45s WALL ( 1 calls) Called by init_run: wfcinit : 2.94s CPU 1.53s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 471.95s CPU 256.00s WALL ( 68 calls) sum_band : 116.54s CPU 63.35s WALL ( 68 calls) v_of_rho : 2.67s CPU 1.37s WALL ( 69 calls) v_h : 0.14s CPU 0.08s WALL ( 69 calls) v_xc : 2.54s CPU 1.30s WALL ( 69 calls) newd : 30.16s CPU 15.69s WALL ( 69 calls) mix_rho : 3.63s CPU 1.90s WALL ( 68 calls) Called by c_bands: init_us_2 : 3.57s CPU 1.91s WALL ( 1781 calls) cegterg : 429.16s CPU 233.71s WALL ( 884 calls) Called by sum_band: sum_band:bec : 6.18s CPU 3.12s WALL ( 884 calls) addusdens : 18.89s CPU 12.45s WALL ( 68 calls) Called by *egterg: h_psi : 361.00s CPU 194.06s WALL ( 2450 calls) s_psi : 10.22s CPU 5.45s WALL ( 2450 calls) g_psi : 0.65s CPU 0.36s WALL ( 1553 calls) cdiaghg : 18.96s CPU 11.59s WALL ( 2437 calls) cegterg:over : 9.68s CPU 5.93s WALL ( 1553 calls) cegterg:upda : 9.24s CPU 5.33s WALL ( 1553 calls) cegterg:last : 3.63s CPU 2.33s WALL ( 890 calls) cdiaghg:chol : 1.34s CPU 0.77s WALL ( 2437 calls) cdiaghg:inve : 0.24s CPU 0.19s WALL ( 2437 calls) cdiaghg:para : 0.99s CPU 0.71s WALL ( 4874 calls) Called by h_psi: h_psi:vloc : 336.14s CPU 180.50s WALL ( 2450 calls) h_psi:vnl : 23.34s CPU 12.77s WALL ( 2450 calls) add_vuspsi : 12.15s CPU 6.46s WALL ( 2450 calls) General routines calbec : 16.27s CPU 8.95s WALL ( 3334 calls) fft : 4.69s CPU 2.40s WALL ( 1307 calls) fftw : 393.57s CPU 210.30s WALL ( 359432 calls) Parallel routines fft_scatter : 123.90s CPU 67.37s WALL ( 360739 calls) PWSCF : 10m33.70s CPU 5m45.57s WALL This run was terminated on: 18:10:13 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=