Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 k-point group (pool) 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 79 48 14 1335 626 104 Max 80 49 15 1336 637 107 Sum 2869 1735 517 48085 22741 3803 bravais-lattice index = 14 lattice parameter (alat) = 12.5699 a.u. unit-cell volume = 666.9536 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.569910 celldm(2)= 1.000000 celldm(3)= 0.387765 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 0.387765 ) 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 2.578882 ) PseudoPot. # 1 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Sr 10.00 87.62000 Sr( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2865424), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.5730849), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 0.8596273), wk = 0.0138889 k( 5) = ( 0.0000000 0.0000000 1.1461698), wk = 0.0138889 k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2886751 0.2865424), wk = 0.0833333 k( 8) = ( 0.0000000 0.2886751 0.5730849), wk = 0.0833333 k( 9) = ( 0.0000000 0.2886751 0.8596273), wk = 0.0833333 k( 10) = ( 0.0000000 0.2886751 1.1461698), wk = 0.0833333 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5773503 0.2865424), wk = 0.0416667 k( 13) = ( 0.0000000 -0.5773503 0.5730849), wk = 0.0416667 k( 14) = ( 0.0000000 -0.5773503 0.8596273), wk = 0.0416667 k( 15) = ( 0.0000000 -0.5773503 1.1461698), wk = 0.0416667 k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0416667 k( 17) = ( 0.2500000 0.4330127 0.2865424), wk = 0.0833333 k( 18) = ( 0.2500000 0.4330127 0.5730849), wk = 0.0833333 k( 19) = ( 0.2500000 0.4330127 0.8596273), wk = 0.0833333 k( 20) = ( 0.2500000 0.4330127 1.1461698), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0138889 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0138889 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 0.1111111), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 0.2222222), wk = 0.0833333 k( 9) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 10) = ( 0.0000000 0.2500000 0.4444444), wk = 0.0833333 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0416667 k( 13) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0416667 k( 14) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 15) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0416667 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 17) = ( 0.2500000 0.2500000 0.1111111), wk = 0.0833333 k( 18) = ( 0.2500000 0.2500000 0.2222222), wk = 0.0833333 k( 19) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 0.2500000 0.4444444), wk = 0.0833333 Dense grid: 48085 G-vectors FFT dimensions: ( 72, 72, 25) Smooth grid: 22741 G-vectors FFT dimensions: ( 54, 54, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 172, 18) NL pseudopotentials 0.04 Mb ( 86, 34) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1336) G-vector shells 0.00 Mb ( 611) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 172, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 9.99240, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 15.5 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 2.8 secs total energy = -69.93054638 Ry Harris-Foulkes estimate = -70.03011924 Ry estimated scf accuracy < 0.15747622 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.5 total cpu time spent up to now is 3.4 secs total energy = -69.96711326 Ry Harris-Foulkes estimate = -70.00733210 Ry estimated scf accuracy < 0.08158765 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 2.6 total cpu time spent up to now is 4.0 secs total energy = -69.98348987 Ry Harris-Foulkes estimate = -69.98367728 Ry estimated scf accuracy < 0.00113213 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 6.3 total cpu time spent up to now is 5.0 secs total energy = -69.98371892 Ry Harris-Foulkes estimate = -69.98380575 Ry estimated scf accuracy < 0.00018761 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 4.2 total cpu time spent up to now is 5.7 secs total energy = -69.98371373 Ry Harris-Foulkes estimate = -69.98386359 Ry estimated scf accuracy < 0.00027364 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 2.4 total cpu time spent up to now is 6.3 secs total energy = -69.98366990 Ry Harris-Foulkes estimate = -69.98392290 Ry estimated scf accuracy < 0.00128141 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 1.9 total cpu time spent up to now is 6.9 secs total energy = -69.98381173 Ry Harris-Foulkes estimate = -69.98381182 Ry estimated scf accuracy < 0.00001091 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 1.1 total cpu time spent up to now is 7.4 secs total energy = -69.98381250 Ry Harris-Foulkes estimate = -69.98381197 Ry estimated scf accuracy < 0.00001054 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 7.9 secs total energy = -69.98381409 Ry Harris-Foulkes estimate = -69.98381257 Ry estimated scf accuracy < 0.00001416 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 8.3 secs total energy = -69.98380745 Ry Harris-Foulkes estimate = -69.98381427 Ry estimated scf accuracy < 0.00002289 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.1 total cpu time spent up to now is 8.9 secs total energy = -69.98381020 Ry Harris-Foulkes estimate = -69.98381024 Ry estimated scf accuracy < 0.00000034 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 1.7 total cpu time spent up to now is 9.4 secs total energy = -69.98381029 Ry Harris-Foulkes estimate = -69.98381023 Ry estimated scf accuracy < 0.00000041 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 1.8 total cpu time spent up to now is 9.9 secs total energy = -69.98381040 Ry Harris-Foulkes estimate = -69.98381047 Ry estimated scf accuracy < 0.00000132 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 1.6 total cpu time spent up to now is 10.4 secs total energy = -69.98381046 Ry Harris-Foulkes estimate = -69.98381045 Ry estimated scf accuracy < 0.00000037 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 1.0 total cpu time spent up to now is 10.9 secs total energy = -69.98381045 Ry Harris-Foulkes estimate = -69.98381046 Ry estimated scf accuracy < 0.00000028 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 1.0 total cpu time spent up to now is 11.4 secs total energy = -69.98381034 Ry Harris-Foulkes estimate = -69.98381045 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 2.1 total cpu time spent up to now is 12.0 secs total energy = -69.98381042 Ry Harris-Foulkes estimate = -69.98381051 Ry estimated scf accuracy < 0.00000076 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 12.5 secs total energy = -69.98381039 Ry Harris-Foulkes estimate = -69.98381044 Ry estimated scf accuracy < 0.00000023 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 13.0 secs total energy = -69.98381040 Ry Harris-Foulkes estimate = -69.98381041 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 1.4 total cpu time spent up to now is 13.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2853 PWs) bands (ev): -35.9188 -35.9188 -18.2646 -18.2646 -17.4366 -17.4366 -14.9524 -14.9524 -0.3986 -0.3986 1.6127 1.6127 2.3003 2.3003 2.3272 2.3272 4.0310 4.0310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0665 0.0665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2865 ( 2824 PWs) bands (ev): -35.8089 -35.8089 -18.2019 -18.2019 -17.3390 -17.3390 -15.6909 -15.6909 -0.0756 -0.0756 2.5469 2.5469 2.5748 2.5748 2.8343 2.8343 3.9537 3.9537 occupation numbers 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 k = 0.0000 0.0000 0.5731 ( 2878 PWs) bands (ev): -35.5156 -35.5156 -18.2167 -18.2167 -17.1043 -17.1043 -17.0809 -17.0809 0.7796 0.7796 3.2399 3.2399 3.2665 3.2665 3.3001 3.3001 3.3534 3.3534 occupation numbers 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 k = 0.0000 0.0000 0.8596 ( 2872 PWs) bands (ev): -35.1511 -35.1511 -19.2588 -19.2588 -17.3884 -17.3884 -16.7656 -16.7656 1.8925 1.8925 1.9518 1.9518 2.1405 2.1405 4.3818 4.3818 4.4205 4.4205 occupation numbers 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 1.1462 ( 2836 PWs) bands (ev): -34.8914 -34.8914 -20.1603 -20.1603 -17.2473 -17.2473 -16.5450 -16.5450 0.9752 0.9752 1.0013 1.0013 3.9690 3.9690 5.5244 5.5773 5.5790 6.2960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2840 PWs) bands (ev): -35.9188 -35.9188 -18.2648 -18.2648 -17.4368 -17.4368 -14.9524 -14.9524 -0.1210 -0.1210 1.6103 1.6103 2.0763 2.0763 2.5033 2.5033 2.9604 2.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0783 0.0783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2865 ( 2839 PWs) bands (ev): -35.8089 -35.8089 -18.2021 -18.2021 -17.3392 -17.3392 -15.6909 -15.6909 0.2087 0.2087 2.3100 2.3100 2.7367 2.7367 2.7890 2.7890 3.1371 3.1371 occupation numbers 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 k = 0.0000 0.2887 0.5731 ( 2850 PWs) bands (ev): -35.5156 -35.5156 -18.2168 -18.2168 -17.1043 -17.1043 -17.0811 -17.0811 1.0479 1.0479 2.7740 2.7740 3.1148 3.1148 3.3204 3.3204 3.5854 3.5854 occupation numbers 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 k = 0.0000 0.2887 0.8596 ( 2857 PWs) bands (ev): -35.1511 -35.1511 -19.2588 -19.2588 -17.3885 -17.3885 -16.7657 -16.7657 1.7456 1.7456 1.9032 1.9032 2.5405 2.5405 4.3109 4.3109 4.5793 4.5793 occupation numbers 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 0.2887 1.1462 ( 2860 PWs) bands (ev): -34.8914 -34.8914 -20.1602 -20.1602 -17.2474 -17.2474 -16.5451 -16.5451 0.9431 0.9431 0.9838 0.9838 4.2647 4.2647 5.5068 5.5068 5.6620 5.6620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2814 PWs) bands (ev): -35.9188 -35.9188 -18.2650 -18.2650 -17.4370 -17.4370 -14.9524 -14.9524 0.3388 0.3388 1.5748 1.5748 1.6556 1.6556 2.2800 2.2800 2.8580 2.8580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5365 0.5365 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2865 ( 2836 PWs) bands (ev): -35.8089 -35.8089 -18.2022 -18.2022 -17.3394 -17.3394 -15.6909 -15.6909 0.7087 0.7087 1.7651 1.7651 2.4660 2.4660 2.8899 2.8899 3.0922 3.3752 occupation numbers 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 k = 0.0000-0.5774 0.5731 ( 2838 PWs) bands (ev): -35.5156 -35.5156 -18.2169 -18.2169 -17.1044 -17.1044 -17.0813 -17.0813 1.5722 1.5722 2.1228 2.1228 3.0587 3.0587 3.2336 3.2336 3.7720 3.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5828 0.5828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.8596 ( 2856 PWs) bands (ev): -35.1511 -35.1511 -19.2588 -19.2588 -17.3886 -17.3886 -16.7658 -16.7658 1.6764 1.6764 1.8790 1.8790 2.9078 2.9078 4.3763 4.3763 5.1589 5.1592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 1.1462 ( 2868 PWs) bands (ev): -34.8914 -34.8914 -20.1602 -20.1602 -17.2475 -17.2475 -16.5451 -16.5451 0.9073 0.9073 0.9727 0.9727 4.6587 4.6587 5.5750 5.5750 5.7811 5.7811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2835 PWs) bands (ev): -35.9188 -35.9188 -18.2650 -18.2650 -17.4370 -17.4370 -14.9524 -14.9524 0.3251 0.3251 1.6089 1.6089 1.8362 1.8362 2.0229 2.0229 2.8348 2.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0861 0.0861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2865 ( 2834 PWs) bands (ev): -35.8089 -35.8089 -18.2022 -18.2022 -17.3394 -17.3394 -15.6909 -15.6909 0.6877 0.6877 2.0594 2.0594 2.1218 2.1218 2.8782 2.8782 3.0562 3.0562 occupation numbers 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 k = 0.2500 0.4330 0.5731 ( 2847 PWs) bands (ev): -35.5156 -35.5156 -18.2169 -18.2169 -17.1044 -17.1044 -17.0813 -17.0813 1.5193 1.5193 2.4552 2.4552 2.5512 2.5512 3.5459 3.5459 3.6671 3.6671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.8596 ( 2867 PWs) bands (ev): -35.1511 -35.1511 -19.2588 -19.2588 -17.3886 -17.3886 -16.7658 -16.7658 1.7085 1.7085 1.8285 1.8285 2.9665 2.9665 4.2777 4.2777 4.6355 4.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 1.1462 ( 2864 PWs) bands (ev): -34.8914 -34.8914 -20.1602 -20.1602 -17.2475 -17.2475 -16.5451 -16.5451 0.9197 0.9197 0.9595 0.9595 4.6902 4.6902 5.4943 5.4943 5.7139 5.7139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5768 ev ! total energy = -69.98381040 Ry Harris-Foulkes estimate = -69.98381040 Ry estimated scf accuracy < 3.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -56.59910469 Ry hartree contribution = 28.03821136 Ry xc contribution = -18.37830419 Ry ewald contribution = -23.04446277 Ry smearing contrib. (-TS) = -0.00015011 Ry convergence has been achieved in 20 iterations Writing output data file Sr.save init_run : 0.29s CPU 0.67s WALL ( 1 calls) electrons : 11.37s CPU 11.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.16s CPU 0.17s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.62s CPU 8.90s WALL ( 20 calls) sum_band : 2.12s CPU 2.16s WALL ( 20 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 21 calls) v_h : 0.02s CPU 0.01s WALL ( 21 calls) v_xc : 0.05s CPU 0.07s WALL ( 21 calls) newd : 0.51s CPU 0.53s WALL ( 21 calls) mix_rho : 0.05s CPU 0.05s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 820 calls) cegterg : 8.27s CPU 8.42s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.39s WALL ( 400 calls) addusdens : 0.37s CPU 0.38s WALL ( 20 calls) Called by *egterg: h_psi : 5.85s CPU 5.93s WALL ( 1326 calls) s_psi : 0.10s CPU 0.09s WALL ( 1326 calls) g_psi : 0.01s CPU 0.01s WALL ( 906 calls) cdiaghg : 1.95s CPU 2.04s WALL ( 1306 calls) cegterg:over : 0.13s CPU 0.14s WALL ( 906 calls) cegterg:upda : 0.11s CPU 0.12s WALL ( 906 calls) cegterg:last : 0.05s CPU 0.06s WALL ( 408 calls) cdiaghg:chol : 0.11s CPU 0.13s WALL ( 1306 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 1306 calls) cdiaghg:para : 0.13s CPU 0.16s WALL ( 2612 calls) Called by h_psi: h_psi:vloc : 5.64s CPU 5.69s WALL ( 1326 calls) h_psi:vnl : 0.20s CPU 0.23s WALL ( 1326 calls) add_vuspsi : 0.08s CPU 0.12s WALL ( 1326 calls) General routines calbec : 0.17s CPU 0.15s WALL ( 1726 calls) fft : 0.15s CPU 0.14s WALL ( 635 calls) ffts : 0.02s CPU 0.02s WALL ( 164 calls) fftw : 6.41s CPU 6.47s WALL ( 83304 calls) interpolate : 0.07s CPU 0.06s WALL ( 164 calls) Parallel routines fft_scatter : 2.45s CPU 2.41s WALL ( 84103 calls) PWSCF : 12.86s CPU 14.61s WALL This run was terminated on: 21:15:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=