Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:11 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 97 97 26 3798 3798 543 Max 98 98 27 3803 3803 547 Sum 3493 3493 955 136787 136787 19603 bravais-lattice index = 14 lattice parameter (alat) = 11.1148 a.u. unit-cell volume = 970.9419 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 4 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 11.114828 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 4 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 O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) Li 3.00 6.94100 Li( 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 = 2 120 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 136787 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 956, 60) NL pseudopotentials 1.21 Mb ( 478, 166) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3799) G-vector shells 0.01 Mb ( 783) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.50 Mb ( 956, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.30 Mb ( 166, 2, 60) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 49.95630, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 12.5 secs total energy = -322.27911620 Ry Harris-Foulkes estimate = -324.74601449 Ry estimated scf accuracy < 3.11028027 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-03, avg # of iterations = 3.8 total cpu time spent up to now is 21.2 secs total energy = -321.37769267 Ry Harris-Foulkes estimate = -326.90718635 Ry estimated scf accuracy < 16.12985086 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-03, avg # of iterations = 3.7 total cpu time spent up to now is 29.4 secs total energy = -323.99855875 Ry Harris-Foulkes estimate = -324.12242787 Ry estimated scf accuracy < 0.31383738 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 3.2 total cpu time spent up to now is 36.2 secs total energy = -324.03250784 Ry Harris-Foulkes estimate = -324.04332021 Ry estimated scf accuracy < 0.02491318 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-05, avg # of iterations = 5.3 total cpu time spent up to now is 45.8 secs total energy = -324.04715732 Ry Harris-Foulkes estimate = -324.05366391 Ry estimated scf accuracy < 0.01157261 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-05, avg # of iterations = 4.4 total cpu time spent up to now is 54.0 secs total energy = -324.04963234 Ry Harris-Foulkes estimate = -324.04966579 Ry estimated scf accuracy < 0.00009046 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 8.7 total cpu time spent up to now is 65.2 secs total energy = -324.04982929 Ry Harris-Foulkes estimate = -324.04983427 Ry estimated scf accuracy < 0.00001652 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.30E-08, avg # of iterations = 3.7 total cpu time spent up to now is 71.7 secs total energy = -324.04983060 Ry Harris-Foulkes estimate = -324.04983252 Ry estimated scf accuracy < 0.00000553 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 4.2 total cpu time spent up to now is 79.3 secs total energy = -324.04983221 Ry Harris-Foulkes estimate = -324.04983237 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-10, avg # of iterations = 4.3 total cpu time spent up to now is 88.0 secs total energy = -324.04983239 Ry Harris-Foulkes estimate = -324.04983241 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.1 total cpu time spent up to now is 94.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17153 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7721 -33.7721 -31.3742 -31.3742 -31.3742 -31.3742 -15.4453 -15.4453 -13.5381 -13.5381 -13.1185 -13.1185 -12.9835 -12.9835 -12.9834 -12.9834 -4.1968 -4.1968 -2.7763 -2.7763 -2.7763 -2.7763 -0.7897 -0.7897 -0.7897 -0.7897 -0.6551 -0.6551 -0.6551 -0.6551 -0.6512 -0.6512 0.1920 0.1920 1.0686 1.0686 1.2325 1.2325 1.2325 1.2325 2.3881 2.3881 2.4054 2.4054 2.4054 2.4054 7.2351 7.2351 7.2351 7.2351 7.2408 7.2408 9.4400 9.4401 9.4903 9.4903 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 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 0.2449 ( 17108 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7721 -33.7721 -31.3743 -31.3743 -31.3742 -31.3742 -15.4361 -15.4361 -13.5292 -13.5292 -13.1259 -13.1259 -12.9974 -12.9974 -12.9826 -12.9826 -4.2032 -4.2032 -2.8153 -2.8141 -2.7793 -2.7793 -0.9220 -0.9220 -0.8293 -0.8009 -0.8009 -0.7841 -0.5989 -0.5946 -0.5946 -0.5522 0.3443 0.3443 1.1766 1.1766 1.3011 1.3061 1.3516 1.3516 2.2726 2.2726 2.2849 2.2922 2.4020 2.4020 7.2949 7.2952 7.2952 7.3064 7.6773 7.6773 9.1645 9.1645 9.4302 9.4356 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 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 0.4899 ( 17136 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7721 -33.7721 -31.3743 -31.3743 -31.3742 -31.3742 -15.4209 -15.4209 -13.5127 -13.5127 -13.1434 -13.1434 -13.0165 -13.0165 -12.9812 -12.9812 -4.2135 -4.2135 -2.8723 -2.8717 -2.7781 -2.7781 -1.2191 -1.2191 -0.8523 -0.8394 -0.8394 -0.8369 -0.5005 -0.5005 -0.4478 -0.4314 0.4558 0.4558 1.4109 1.4109 1.5017 1.5077 1.5956 1.5956 1.9900 1.9900 2.0053 2.0125 2.4045 2.4045 7.4021 7.4021 7.4140 7.4215 8.3620 8.3620 9.0401 9.0402 9.4057 9.4082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 17108 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7721 -33.7721 -31.3742 -31.3742 -31.3742 -31.3742 -15.4361 -15.4361 -13.5292 -13.5292 -13.1259 -13.1259 -12.9973 -12.9973 -12.9826 -12.9826 -4.2032 -4.2032 -2.8153 -2.8141 -2.7793 -2.7793 -0.9219 -0.9219 -0.8293 -0.8010 -0.8009 -0.7841 -0.5989 -0.5946 -0.5946 -0.5522 0.3443 0.3443 1.1766 1.1766 1.3011 1.3061 1.3516 1.3516 2.2726 2.2726 2.2850 2.2922 2.4019 2.4019 7.2949 7.2952 7.2952 7.3064 7.6773 7.6773 9.1645 9.1645 9.4289 9.4289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 17117 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7721 -33.7721 -31.3743 -31.3743 -31.3742 -31.3742 -15.4336 -15.4336 -13.5228 -13.5228 -13.1300 -13.1300 -13.0031 -13.0031 -12.9822 -12.9822 -4.2057 -4.2057 -2.8130 -2.8130 -2.7973 -2.7973 -0.9405 -0.9405 -0.7657 -0.7657 -0.7511 -0.7511 -0.7035 -0.7034 -0.6181 -0.6181 0.4336 0.4336 1.0999 1.0999 1.3725 1.3725 1.4551 1.4551 2.2289 2.2289 2.3268 2.3268 2.3446 2.3446 7.1787 7.1787 7.3939 7.3939 7.8445 7.8445 9.2156 9.2156 9.3271 9.3271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 17141 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7721 -33.7721 -31.3743 -31.3743 -31.3743 -31.3743 -15.4214 -15.4214 -13.5020 -13.5009 -13.1661 -13.1298 -13.0429 -13.0051 -12.9802 -12.9795 -4.2237 -4.2071 -2.8675 -2.8578 -2.8111 -2.7940 -1.1212 -1.1202 -0.8928 -0.8758 -0.8345 -0.8305 -0.5702 -0.5690 -0.5350 -0.5099 0.5503 0.5573 1.2363 1.2493 1.5848 1.5856 1.6644 1.6674 1.9932 1.9962 2.1672 2.1726 2.3129 2.3172 7.2194 7.2418 7.5040 7.5084 8.3985 8.4005 8.9950 9.0114 9.2780 9.2872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 17144 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7722 -33.7722 -31.3744 -31.3743 -31.3743 -31.3743 -15.4163 -15.4163 -13.4946 -13.4935 -13.1846 -13.1208 -13.0671 -13.0027 -12.9791 -12.9767 -4.2319 -4.2055 -2.8828 -2.8803 -2.8223 -2.7776 -1.2240 -1.2123 -0.9251 -0.9094 -0.8539 -0.8536 -0.5328 -0.5223 -0.4367 -0.4242 0.5474 0.5576 1.4588 1.4825 1.5513 1.5716 1.6669 1.6988 1.9641 1.9671 2.0295 2.0336 2.3067 2.3121 7.3223 7.3580 7.4760 7.4900 8.3985 8.4121 9.1683 9.1767 9.3479 9.3566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 17128 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7721 -33.7721 -31.3743 -31.3743 -31.3742 -31.3742 -15.4255 -15.4255 -13.5140 -13.5129 -13.1561 -13.1195 -13.0358 -12.9984 -12.9807 -12.9793 -4.2190 -4.2034 -2.8536 -2.8424 -2.8105 -2.7762 -1.0966 -1.0901 -0.8727 -0.8332 -0.8278 -0.8243 -0.6223 -0.6214 -0.4574 -0.4323 0.4671 0.4769 1.2534 1.2536 1.4033 1.4113 1.6029 1.6037 2.0473 2.0489 2.2681 2.2701 2.3108 2.3208 7.3426 7.3443 7.3651 7.3689 8.2292 8.2295 8.9771 9.0087 9.2677 9.2817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 17136 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7721 -33.7721 -31.3743 -31.3743 -31.3742 -31.3742 -15.4209 -15.4209 -13.5128 -13.5128 -13.1434 -13.1434 -13.0165 -13.0165 -12.9813 -12.9813 -4.2135 -4.2135 -2.8723 -2.8717 -2.7781 -2.7781 -1.2190 -1.2190 -0.8523 -0.8394 -0.8394 -0.8369 -0.5005 -0.5005 -0.4478 -0.4314 0.4558 0.4558 1.4109 1.4109 1.5017 1.5077 1.5956 1.5956 1.9901 1.9901 2.0053 2.0125 2.4045 2.4045 7.4021 7.4021 7.4140 7.4215 8.3620 8.3620 9.0401 9.0401 9.4074 9.4083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 17141 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7721 -33.7721 -31.3743 -31.3743 -31.3743 -31.3743 -15.4214 -15.4214 -13.5020 -13.5010 -13.1660 -13.1297 -13.0429 -13.0051 -12.9803 -12.9796 -4.2237 -4.2071 -2.8675 -2.8578 -2.8111 -2.7940 -1.1212 -1.1201 -0.8929 -0.8759 -0.8345 -0.8304 -0.5702 -0.5690 -0.5350 -0.5099 0.5503 0.5573 1.2363 1.2493 1.5848 1.5856 1.6644 1.6674 1.9932 1.9963 2.1672 2.1726 2.3128 2.3172 7.2194 7.2418 7.5040 7.5084 8.3985 8.4005 8.9950 9.0114 9.2777 9.2872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 17166 PWs) bands (ev): -57.7079 -57.7079 -38.9047 -38.9047 -33.7722 -33.7722 -31.3743 -31.3743 -31.3743 -31.3743 -15.4170 -15.4170 -13.4750 -13.4750 -13.1719 -13.1719 -13.0316 -13.0316 -12.9801 -12.9801 -4.2224 -4.2224 -2.8679 -2.8679 -2.8373 -2.8373 -1.0550 -1.0550 -0.8742 -0.8742 -0.8457 -0.8457 -0.7412 -0.7412 -0.5753 -0.5753 0.7104 0.7104 1.2290 1.2290 1.7776 1.7776 1.8501 1.8501 1.9523 1.9523 2.1421 2.1421 2.1686 2.1686 7.0880 7.0880 7.6406 7.6406 8.5550 8.5550 9.0437 9.0437 9.1543 9.1543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 17146 PWs) bands (ev): -57.7079 -57.7079 -38.9047 -38.9046 -33.7722 -33.7722 -31.3744 -31.3743 -31.3743 -31.3743 -15.4139 -15.4139 -13.4684 -13.4683 -13.2054 -13.1461 -13.0702 -13.0104 -12.9787 -12.9772 -4.2381 -4.2104 -2.8940 -2.8771 -2.8437 -2.8152 -1.1010 -1.0941 -1.0088 -0.9844 -0.8686 -0.8646 -0.6425 -0.6172 -0.5015 -0.4940 0.6857 0.6914 1.3529 1.3704 1.6992 1.7081 1.8663 1.8677 2.0479 2.0509 2.0678 2.0732 2.1008 2.1083 7.1428 7.1749 7.6186 7.6305 8.4792 8.4954 9.1461 9.1570 9.2038 9.2082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 17144 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7722 -33.7722 -31.3744 -31.3743 -31.3743 -31.3743 -15.4163 -15.4163 -13.4946 -13.4935 -13.1846 -13.1207 -13.0671 -13.0027 -12.9792 -12.9767 -4.2319 -4.2055 -2.8828 -2.8803 -2.8223 -2.7776 -1.2240 -1.2123 -0.9251 -0.9094 -0.8539 -0.8536 -0.5328 -0.5223 -0.4367 -0.4242 0.5474 0.5576 1.4587 1.4825 1.5513 1.5716 1.6669 1.6988 1.9641 1.9671 2.0295 2.0337 2.3066 2.3120 7.3223 7.3580 7.4760 7.4900 8.3985 8.4121 9.1683 9.1767 9.3479 9.3567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 17141 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7721 -33.7721 -31.3743 -31.3743 -31.3743 -31.3743 -15.4214 -15.4214 -13.5020 -13.5010 -13.1660 -13.1297 -13.0428 -13.0051 -12.9803 -12.9795 -4.2237 -4.2071 -2.8675 -2.8578 -2.8111 -2.7940 -1.1212 -1.1201 -0.8928 -0.8758 -0.8345 -0.8305 -0.5702 -0.5690 -0.5350 -0.5099 0.5503 0.5573 1.2363 1.2493 1.5848 1.5856 1.6644 1.6674 1.9932 1.9962 2.1672 2.1727 2.3128 2.3172 7.2194 7.2418 7.5040 7.5084 8.3984 8.4005 8.9950 9.0114 9.2777 9.2874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 17128 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7721 -33.7721 -31.3743 -31.3743 -31.3742 -31.3742 -15.4255 -15.4255 -13.5140 -13.5129 -13.1560 -13.1195 -13.0357 -12.9984 -12.9807 -12.9793 -4.2190 -4.2034 -2.8536 -2.8424 -2.8105 -2.7762 -1.0966 -1.0901 -0.8727 -0.8332 -0.8278 -0.8243 -0.6223 -0.6214 -0.4574 -0.4323 0.4671 0.4769 1.2534 1.2536 1.4033 1.4113 1.6029 1.6037 2.0473 2.0489 2.2681 2.2701 2.3108 2.3207 7.3426 7.3443 7.3651 7.3689 8.2292 8.2295 8.9771 9.0087 9.2676 9.2812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 17170 PWs) bands (ev): -57.7079 -57.7079 -38.9047 -38.9047 -33.7722 -33.7722 -31.3744 -31.3743 -31.3743 -31.3743 -15.4148 -15.4148 -13.4786 -13.4780 -13.2017 -13.1224 -13.0847 -13.0012 -12.9801 -12.9760 -4.2383 -4.2057 -2.9020 -2.8543 -2.8463 -2.8023 -1.1513 -1.1363 -0.9945 -0.9462 -0.9081 -0.8446 -0.5942 -0.5597 -0.4675 -0.4583 0.6292 0.6371 1.3856 1.4041 1.6100 1.6501 1.7650 1.8052 1.9856 1.9940 2.1205 2.1294 2.1747 2.1862 7.2032 7.2481 7.5598 7.5743 8.4403 8.4545 9.1442 9.1590 9.2593 9.2820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 17144 PWs) bands (ev): -57.7079 -57.7079 -38.9046 -38.9046 -33.7722 -33.7722 -31.3744 -31.3743 -31.3743 -31.3743 -15.4163 -15.4163 -13.4946 -13.4935 -13.1846 -13.1207 -13.0671 -13.0028 -12.9792 -12.9767 -4.2319 -4.2055 -2.8828 -2.8803 -2.8223 -2.7776 -1.2240 -1.2123 -0.9251 -0.9094 -0.8539 -0.8536 -0.5328 -0.5224 -0.4367 -0.4242 0.5474 0.5576 1.4587 1.4825 1.5513 1.5716 1.6669 1.6989 1.9641 1.9671 2.0295 2.0336 2.3066 2.3120 7.3223 7.3580 7.4760 7.4900 8.3985 8.4121 9.1684 9.1767 9.3479 9.3566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 17170 PWs) bands (ev): -57.7079 -57.7079 -38.9047 -38.9047 -33.7722 -33.7722 -31.3744 -31.3743 -31.3743 -31.3743 -15.4148 -15.4148 -13.4786 -13.4780 -13.2017 -13.1224 -13.0847 -13.0012 -12.9802 -12.9760 -4.2383 -4.2057 -2.9020 -2.8543 -2.8463 -2.8023 -1.1513 -1.1363 -0.9945 -0.9462 -0.9081 -0.8446 -0.5942 -0.5597 -0.4675 -0.4583 0.6292 0.6371 1.3856 1.4041 1.6100 1.6501 1.7650 1.8052 1.9856 1.9940 2.1205 2.1294 2.1746 2.1862 7.2032 7.2481 7.5598 7.5743 8.4403 8.4545 9.1442 9.1590 9.2593 9.2820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 17146 PWs) bands (ev): -57.7079 -57.7079 -38.9047 -38.9046 -33.7722 -33.7722 -31.3744 -31.3743 -31.3743 -31.3743 -15.4139 -15.4139 -13.4685 -13.4683 -13.2054 -13.1461 -13.0702 -13.0105 -12.9787 -12.9772 -4.2381 -4.2104 -2.8940 -2.8771 -2.8437 -2.8152 -1.1010 -1.0941 -1.0088 -0.9844 -0.8686 -0.8646 -0.6425 -0.6172 -0.5015 -0.4940 0.6857 0.6914 1.3529 1.3704 1.6992 1.7081 1.8663 1.8677 2.0479 2.0509 2.0678 2.0732 2.1008 2.1083 7.1428 7.1749 7.6186 7.6305 8.4792 8.4954 9.1461 9.1571 9.2066 9.2082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3142 ev ! total energy = -324.04983240 Ry Harris-Foulkes estimate = -324.04983240 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -237.21007513 Ry hartree contribution = 134.83207592 Ry xc contribution = -59.33404296 Ry ewald contribution = -162.33779024 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CsLiMoO4.save init_run : 6.74s CPU 3.56s WALL ( 1 calls) electrons : 158.48s CPU 88.86s WALL ( 1 calls) Called by init_run: wfcinit : 4.89s CPU 2.50s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 131.59s CPU 74.46s WALL ( 11 calls) sum_band : 19.62s CPU 10.39s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.16s CPU 0.09s WALL ( 12 calls) newd : 7.48s CPU 4.08s WALL ( 12 calls) mix_rho : 0.16s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.92s CPU 0.48s WALL ( 437 calls) cegterg : 121.25s CPU 69.15s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.18s CPU 0.60s WALL ( 209 calls) addusdens : 1.54s CPU 0.98s WALL ( 11 calls) Called by *egterg: h_psi : 82.64s CPU 44.57s WALL ( 1137 calls) s_psi : 5.50s CPU 2.97s WALL ( 1137 calls) g_psi : 0.21s CPU 0.14s WALL ( 909 calls) cdiaghg : 17.11s CPU 11.54s WALL ( 1118 calls) cegterg:over : 6.29s CPU 3.91s WALL ( 909 calls) cegterg:upda : 6.88s CPU 4.21s WALL ( 909 calls) cegterg:last : 1.32s CPU 1.01s WALL ( 213 calls) cdiaghg:chol : 0.96s CPU 0.66s WALL ( 1118 calls) cdiaghg:inve : 0.59s CPU 0.40s WALL ( 1118 calls) cdiaghg:para : 0.98s CPU 0.71s WALL ( 2236 calls) Called by h_psi: h_psi:vloc : 68.09s CPU 36.65s WALL ( 1137 calls) h_psi:vnl : 14.07s CPU 7.67s WALL ( 1137 calls) add_vuspsi : 7.82s CPU 4.20s WALL ( 1137 calls) General routines calbec : 8.52s CPU 4.64s WALL ( 1346 calls) fft : 0.26s CPU 0.15s WALL ( 224 calls) fftw : 75.36s CPU 40.39s WALL ( 171292 calls) Parallel routines fft_scatter : 33.84s CPU 18.61s WALL ( 171516 calls) PWSCF : 2m50.13s CPU 1m38.78s WALL This run was terminated on: 15:42:50 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=