Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:56:42 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 39 11 2507 1964 303 Max 48 40 12 2514 1989 312 Sum 3387 2877 831 180795 142417 22129 bravais-lattice index = 14 lattice parameter (alat) = 18.2614 a.u. unit-cell volume = 3494.1618 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 152.00 number of Kohn-Sham states= 182 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 18.261433 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.102080 celldm(5)= -0.102080 celldm(6)= -0.795839 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.795839 0.605508 0.000000 ) a(3) = ( -0.102080 -0.302754 0.947586 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.314334 0.527656 ) b(2) = ( 0.000000 1.651507 0.527656 ) b(3) = ( 0.000000 0.000000 1.055313 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.8979197 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3027539 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.1020803 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.3027539 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3517710), wk = 0.0266667 k( 3) = ( 0.0000000 0.3303013 0.1055313), wk = 0.0266667 k( 4) = ( 0.0000000 0.3303013 0.4573023), wk = 0.0266667 k( 5) = ( 0.0000000 0.3303013 -0.2462397), wk = 0.0266667 k( 6) = ( 0.0000000 0.6606026 0.2110626), wk = 0.0266667 k( 7) = ( 0.0000000 0.6606026 0.5628335), wk = 0.0266667 k( 8) = ( 0.0000000 0.6606026 -0.1407084), wk = 0.0266667 k( 9) = ( 0.2000000 0.2628668 0.1055313), wk = 0.0266667 k( 10) = ( 0.2000000 0.2628668 0.4573023), wk = 0.0266667 k( 11) = ( 0.2000000 0.2628668 -0.2462397), wk = 0.0266667 k( 12) = ( 0.2000000 0.5931681 0.2110626), wk = 0.0266667 k( 13) = ( 0.2000000 0.5931681 0.5628335), wk = 0.0266667 k( 14) = ( 0.2000000 0.5931681 -0.1407084), wk = 0.0266667 k( 15) = ( 0.2000000 0.9234694 0.3165939), wk = 0.0266667 k( 16) = ( 0.2000000 0.9234694 0.6683648), wk = 0.0266667 k( 17) = ( 0.2000000 0.9234694 -0.0351771), wk = 0.0266667 k( 18) = ( 0.2000000 -0.3977358 -0.1055313), wk = 0.0266667 k( 19) = ( 0.2000000 -0.3977358 0.2462397), wk = 0.0266667 k( 20) = ( 0.2000000 -0.3977358 -0.4573023), wk = 0.0266667 k( 21) = ( 0.2000000 -0.0674345 0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.0674345 0.3517710), wk = 0.0533333 k( 23) = ( 0.4000000 0.5257336 0.2110626), wk = 0.0266667 k( 24) = ( 0.4000000 0.5257336 0.5628335), wk = 0.0266667 k( 25) = ( 0.4000000 0.5257336 -0.1407084), wk = 0.0266667 k( 26) = ( 0.4000000 0.8560349 0.3165939), wk = 0.0266667 k( 27) = ( 0.4000000 0.8560349 0.6683648), wk = 0.0266667 k( 28) = ( 0.4000000 0.8560349 -0.0351771), wk = 0.0266667 k( 29) = ( 0.4000000 1.1863362 0.4221252), wk = 0.0266667 k( 30) = ( 0.4000000 1.1863362 0.7738961), wk = 0.0266667 k( 31) = ( 0.4000000 1.1863362 0.0703542), wk = 0.0266667 k( 32) = ( 0.4000000 -0.1348690 0.0000000), wk = 0.0266667 k( 33) = ( 0.4000000 -0.1348690 0.3517710), wk = 0.0533333 k( 34) = ( 0.4000000 0.1954323 0.1055313), wk = 0.0266667 k( 35) = ( 0.4000000 0.1954323 0.4573023), wk = 0.0266667 k( 36) = ( 0.4000000 0.1954323 -0.2462397), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0266667 k( 25) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 34) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 35) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 180795 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 142417 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 496, 182) NL pseudopotentials 2.06 Mb ( 248, 544) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2510) G-vector shells 0.01 Mb ( 1225) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.51 Mb ( 496, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 3.02 Mb ( 544, 2, 182) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 151.98239, renormalised to 152.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 20.9 secs per-process dynamical memory: 103.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 5.9 total cpu time spent up to now is 131.7 secs total energy = -1160.19690293 Ry Harris-Foulkes estimate = -1160.36012981 Ry estimated scf accuracy < 0.22612551 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 4.1 total cpu time spent up to now is 197.2 secs total energy = -1160.12451909 Ry Harris-Foulkes estimate = -1160.43033383 Ry estimated scf accuracy < 0.87425567 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 4.3 total cpu time spent up to now is 259.1 secs total energy = -1160.10003013 Ry Harris-Foulkes estimate = -1160.46713995 Ry estimated scf accuracy < 11.72353121 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 3.0 total cpu time spent up to now is 312.1 secs total energy = -1160.18665833 Ry Harris-Foulkes estimate = -1160.42032351 Ry estimated scf accuracy < 6.60817604 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 2.3 total cpu time spent up to now is 360.7 secs total energy = -1160.29457036 Ry Harris-Foulkes estimate = -1160.29990616 Ry estimated scf accuracy < 0.01867758 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.4 total cpu time spent up to now is 421.1 secs total energy = -1160.27035323 Ry Harris-Foulkes estimate = -1160.32611510 Ry estimated scf accuracy < 2.64084277 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.5 total cpu time spent up to now is 476.1 secs total energy = -1160.29682266 Ry Harris-Foulkes estimate = -1160.30243945 Ry estimated scf accuracy < 0.03856416 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 2.2 total cpu time spent up to now is 519.9 secs total energy = -1160.29925355 Ry Harris-Foulkes estimate = -1160.29957358 Ry estimated scf accuracy < 0.00472617 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 2.8 total cpu time spent up to now is 568.0 secs total energy = -1160.29912895 Ry Harris-Foulkes estimate = -1160.29993255 Ry estimated scf accuracy < 0.03561210 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 2.0 total cpu time spent up to now is 612.5 secs total energy = -1160.29951313 Ry Harris-Foulkes estimate = -1160.29953946 Ry estimated scf accuracy < 0.00014383 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-08, avg # of iterations = 3.0 total cpu time spent up to now is 664.2 secs total energy = -1160.29936449 Ry Harris-Foulkes estimate = -1160.29970502 Ry estimated scf accuracy < 0.01511328 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-08, avg # of iterations = 3.0 total cpu time spent up to now is 715.7 secs total energy = -1160.29950754 Ry Harris-Foulkes estimate = -1160.29956221 Ry estimated scf accuracy < 0.00058745 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 761.0 secs total energy = -1160.29952888 Ry Harris-Foulkes estimate = -1160.29953717 Ry estimated scf accuracy < 0.00002924 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 812.5 secs total energy = -1160.29950592 Ry Harris-Foulkes estimate = -1160.29956584 Ry estimated scf accuracy < 0.00219776 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 864.3 secs total energy = -1160.29953545 Ry Harris-Foulkes estimate = -1160.29953622 Ry estimated scf accuracy < 0.00001019 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 911.8 secs total energy = -1160.29953165 Ry Harris-Foulkes estimate = -1160.29954026 Ry estimated scf accuracy < 0.00040479 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 959.3 secs total energy = -1160.29953513 Ry Harris-Foulkes estimate = -1160.29953680 Ry estimated scf accuracy < 0.00005909 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1004.5 secs total energy = -1160.29953585 Ry Harris-Foulkes estimate = -1160.29953624 Ry estimated scf accuracy < 0.00000951 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1047.7 secs total energy = -1160.29953575 Ry Harris-Foulkes estimate = -1160.29953632 Ry estimated scf accuracy < 0.00002478 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1090.7 secs total energy = -1160.29953600 Ry Harris-Foulkes estimate = -1160.29953608 Ry estimated scf accuracy < 0.00000075 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1135.2 secs total energy = -1160.29953597 Ry Harris-Foulkes estimate = -1160.29953612 Ry estimated scf accuracy < 0.00000452 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1181.5 secs total energy = -1160.29953601 Ry Harris-Foulkes estimate = -1160.29953609 Ry estimated scf accuracy < 0.00000238 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1225.9 secs total energy = -1160.29953601 Ry Harris-Foulkes estimate = -1160.29953610 Ry estimated scf accuracy < 0.00000209 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1271.7 secs total energy = -1160.29953599 Ry Harris-Foulkes estimate = -1160.29953612 Ry estimated scf accuracy < 0.00000436 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1315.8 secs total energy = -1160.29953605 Ry Harris-Foulkes estimate = -1160.29953606 Ry estimated scf accuracy < 0.00000049 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1359.1 secs total energy = -1160.29953604 Ry Harris-Foulkes estimate = -1160.29953607 Ry estimated scf accuracy < 0.00000107 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1404.0 secs total energy = -1160.29953602 Ry Harris-Foulkes estimate = -1160.29953609 Ry estimated scf accuracy < 0.00000247 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1449.2 secs total energy = -1160.29953604 Ry Harris-Foulkes estimate = -1160.29953607 Ry estimated scf accuracy < 0.00000108 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1493.0 secs total energy = -1160.29953603 Ry Harris-Foulkes estimate = -1160.29953608 Ry estimated scf accuracy < 0.00000138 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1537.1 secs total energy = -1160.29953604 Ry Harris-Foulkes estimate = -1160.29953607 Ry estimated scf accuracy < 0.00000076 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1580.3 secs total energy = -1160.29953604 Ry Harris-Foulkes estimate = -1160.29953607 Ry estimated scf accuracy < 0.00000071 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1624.0 secs total energy = -1160.29953604 Ry Harris-Foulkes estimate = -1160.29953607 Ry estimated scf accuracy < 0.00000125 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1667.1 secs total energy = -1160.29953605 Ry Harris-Foulkes estimate = -1160.29953606 Ry estimated scf accuracy < 0.00000035 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1710.5 secs total energy = -1160.29953604 Ry Harris-Foulkes estimate = -1160.29953607 Ry estimated scf accuracy < 0.00000068 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1757.7 secs total energy = -1160.29953589 Ry Harris-Foulkes estimate = -1160.29953622 Ry estimated scf accuracy < 0.00001104 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1808.1 secs total energy = -1160.29953592 Ry Harris-Foulkes estimate = -1160.29953620 Ry estimated scf accuracy < 0.00001156 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1854.9 secs total energy = -1160.29953604 Ry Harris-Foulkes estimate = -1160.29953607 Ry estimated scf accuracy < 0.00000072 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1900.9 secs total energy = -1160.29953603 Ry Harris-Foulkes estimate = -1160.29953609 Ry estimated scf accuracy < 0.00000196 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1946.8 secs total energy = -1160.29953604 Ry Harris-Foulkes estimate = -1160.29953607 Ry estimated scf accuracy < 0.00000081 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1991.2 secs total energy = -1160.29953605 Ry Harris-Foulkes estimate = -1160.29953606 Ry estimated scf accuracy < 0.00000026 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2037.4 secs total energy = -1160.29953602 Ry Harris-Foulkes estimate = -1160.29953609 Ry estimated scf accuracy < 0.00000204 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2085.9 secs total energy = -1160.29953599 Ry Harris-Foulkes estimate = -1160.29953611 Ry estimated scf accuracy < 0.00000418 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2133.4 secs total energy = -1160.29953602 Ry Harris-Foulkes estimate = -1160.29953609 Ry estimated scf accuracy < 0.00000148 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2181.2 secs total energy = -1160.29953598 Ry Harris-Foulkes estimate = -1160.29953614 Ry estimated scf accuracy < 0.00000528 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2228.5 secs total energy = -1160.29953605 Ry Harris-Foulkes estimate = -1160.29953607 Ry estimated scf accuracy < 0.00000070 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2273.8 secs total energy = -1160.29953604 Ry Harris-Foulkes estimate = -1160.29953607 Ry estimated scf accuracy < 0.00000130 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2321.0 secs total energy = -1160.29953602 Ry Harris-Foulkes estimate = -1160.29953609 Ry estimated scf accuracy < 0.00000255 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2368.6 secs total energy = -1160.29953603 Ry Harris-Foulkes estimate = -1160.29953608 Ry estimated scf accuracy < 0.00000179 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2416.3 secs total energy = -1160.29953601 Ry Harris-Foulkes estimate = -1160.29953610 Ry estimated scf accuracy < 0.00000296 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2463.8 secs total energy = -1160.29953602 Ry Harris-Foulkes estimate = -1160.29953609 Ry estimated scf accuracy < 0.00000182 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2511.3 secs total energy = -1160.29953601 Ry Harris-Foulkes estimate = -1160.29953611 Ry estimated scf accuracy < 0.00000241 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2558.9 secs total energy = -1160.29953600 Ry Harris-Foulkes estimate = -1160.29953612 Ry estimated scf accuracy < 0.00000414 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2606.1 secs total energy = -1160.29953604 Ry Harris-Foulkes estimate = -1160.29953607 Ry estimated scf accuracy < 0.00000062 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2652.3 secs total energy = -1160.29953602 Ry Harris-Foulkes estimate = -1160.29953607 Ry estimated scf accuracy < 0.00000095 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2704.7 secs total energy = -1160.29953568 Ry Harris-Foulkes estimate = -1160.29953644 Ry estimated scf accuracy < 0.00002786 Ry iteration # 56 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2757.9 secs total energy = -1160.29953580 Ry Harris-Foulkes estimate = -1160.29953632 Ry estimated scf accuracy < 0.00002024 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2809.4 secs total energy = -1160.29953601 Ry Harris-Foulkes estimate = -1160.29953610 Ry estimated scf accuracy < 0.00000313 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2856.7 secs total energy = -1160.29953597 Ry Harris-Foulkes estimate = -1160.29953614 Ry estimated scf accuracy < 0.00000496 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2903.8 secs total energy = -1160.29953602 Ry Harris-Foulkes estimate = -1160.29953609 Ry estimated scf accuracy < 0.00000213 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2950.3 secs total energy = -1160.29953604 Ry Harris-Foulkes estimate = -1160.29953607 Ry estimated scf accuracy < 0.00000063 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2997.2 secs total energy = -1160.29953601 Ry Harris-Foulkes estimate = -1160.29953611 Ry estimated scf accuracy < 0.00000292 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3044.4 secs total energy = -1160.29953597 Ry Harris-Foulkes estimate = -1160.29953613 Ry estimated scf accuracy < 0.00000542 Ry iteration # 63 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3091.4 secs total energy = -1160.29953595 Ry Harris-Foulkes estimate = -1160.29953615 Ry estimated scf accuracy < 0.00000475 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3143.2 secs total energy = -1160.29953579 Ry Harris-Foulkes estimate = -1160.29953634 Ry estimated scf accuracy < 0.00001867 Ry iteration # 65 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3194.9 secs total energy = -1160.29953601 Ry Harris-Foulkes estimate = -1160.29953610 Ry estimated scf accuracy < 0.00000320 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3242.1 secs total energy = -1160.29953601 Ry Harris-Foulkes estimate = -1160.29953610 Ry estimated scf accuracy < 0.00000326 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3290.2 secs total energy = -1160.29953600 Ry Harris-Foulkes estimate = -1160.29953611 Ry estimated scf accuracy < 0.00000337 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3337.6 secs total energy = -1160.29953600 Ry Harris-Foulkes estimate = -1160.29953610 Ry estimated scf accuracy < 0.00000310 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3385.5 secs total energy = -1160.29953595 Ry Harris-Foulkes estimate = -1160.29953615 Ry estimated scf accuracy < 0.00000674 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.9 total cpu time spent up to now is 3436.5 secs total energy = -1160.29953597 Ry Harris-Foulkes estimate = -1160.29953614 Ry estimated scf accuracy < 0.00000377 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3487.6 secs total energy = -1160.29953589 Ry Harris-Foulkes estimate = -1160.29953626 Ry estimated scf accuracy < 0.00001013 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3540.5 secs total energy = -1160.29953578 Ry Harris-Foulkes estimate = -1160.29953633 Ry estimated scf accuracy < 0.00001834 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3592.5 secs total energy = -1160.29953602 Ry Harris-Foulkes estimate = -1160.29953609 Ry estimated scf accuracy < 0.00000169 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3639.9 secs total energy = -1160.29953600 Ry Harris-Foulkes estimate = -1160.29953608 Ry estimated scf accuracy < 0.00000156 Ry iteration # 75 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3694.7 secs total energy = -1160.29953535 Ry Harris-Foulkes estimate = -1160.29953677 Ry estimated scf accuracy < 0.00005720 Ry iteration # 76 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3751.5 secs total energy = -1160.29953568 Ry Harris-Foulkes estimate = -1160.29953643 Ry estimated scf accuracy < 0.00002803 Ry iteration # 77 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3805.4 secs total energy = -1160.29953588 Ry Harris-Foulkes estimate = -1160.29953622 Ry estimated scf accuracy < 0.00001155 Ry iteration # 78 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3858.8 secs total energy = -1160.29953584 Ry Harris-Foulkes estimate = -1160.29953627 Ry estimated scf accuracy < 0.00001232 Ry iteration # 79 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3910.8 secs total energy = -1160.29953596 Ry Harris-Foulkes estimate = -1160.29953615 Ry estimated scf accuracy < 0.00000606 Ry iteration # 80 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.7 total cpu time spent up to now is 3960.4 secs total energy = -1160.29953602 Ry Harris-Foulkes estimate = -1160.29953609 Ry estimated scf accuracy < 0.00000174 Ry iteration # 81 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4008.1 secs total energy = -1160.29953599 Ry Harris-Foulkes estimate = -1160.29953613 Ry estimated scf accuracy < 0.00000401 Ry iteration # 82 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.7 total cpu time spent up to now is 4057.9 secs total energy = -1160.29953594 Ry Harris-Foulkes estimate = -1160.29953614 Ry estimated scf accuracy < 0.00000607 Ry iteration # 83 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4109.0 secs total energy = -1160.29953580 Ry Harris-Foulkes estimate = -1160.29953629 Ry estimated scf accuracy < 0.00001318 Ry iteration # 84 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4165.5 secs total energy = -1160.29953528 Ry Harris-Foulkes estimate = -1160.29953689 Ry estimated scf accuracy < 0.00005265 Ry iteration # 85 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4223.1 secs total energy = -1160.29953588 Ry Harris-Foulkes estimate = -1160.29953623 Ry estimated scf accuracy < 0.00001342 Ry iteration # 86 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4275.2 secs total energy = -1160.29953591 Ry Harris-Foulkes estimate = -1160.29953620 Ry estimated scf accuracy < 0.00001042 Ry iteration # 87 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4326.7 secs total energy = -1160.29953597 Ry Harris-Foulkes estimate = -1160.29953614 Ry estimated scf accuracy < 0.00000588 Ry iteration # 88 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.5 total cpu time spent up to now is 4376.2 secs total energy = -1160.29953596 Ry Harris-Foulkes estimate = -1160.29953614 Ry estimated scf accuracy < 0.00000523 Ry iteration # 89 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4427.4 secs total energy = -1160.29953588 Ry Harris-Foulkes estimate = -1160.29953620 Ry estimated scf accuracy < 0.00001099 Ry iteration # 90 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4480.1 secs total energy = -1160.29953590 Ry Harris-Foulkes estimate = -1160.29953619 Ry estimated scf accuracy < 0.00000603 Ry iteration # 91 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4535.5 secs total energy = -1160.29953559 Ry Harris-Foulkes estimate = -1160.29953661 Ry estimated scf accuracy < 0.00002908 Ry iteration # 92 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4592.0 secs total energy = -1160.29953515 Ry Harris-Foulkes estimate = -1160.29953696 Ry estimated scf accuracy < 0.00005723 Ry iteration # 93 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4648.9 secs total energy = -1160.29953596 Ry Harris-Foulkes estimate = -1160.29953616 Ry estimated scf accuracy < 0.00000510 Ry iteration # 94 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.2 total cpu time spent up to now is 4697.5 secs total energy = -1160.29953598 Ry Harris-Foulkes estimate = -1160.29953610 Ry estimated scf accuracy < 0.00000292 Ry iteration # 95 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4754.7 secs total energy = -1160.29953494 Ry Harris-Foulkes estimate = -1160.29953717 Ry estimated scf accuracy < 0.00009602 Ry iteration # 96 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4814.8 secs total energy = -1160.29953555 Ry Harris-Foulkes estimate = -1160.29953655 Ry estimated scf accuracy < 0.00003781 Ry iteration # 97 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4870.7 secs total energy = -1160.29953562 Ry Harris-Foulkes estimate = -1160.29953646 Ry estimated scf accuracy < 0.00002785 Ry iteration # 98 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4926.1 secs total energy = -1160.29953556 Ry Harris-Foulkes estimate = -1160.29953656 Ry estimated scf accuracy < 0.00002986 Ry iteration # 99 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4982.4 secs total energy = -1160.29953579 Ry Harris-Foulkes estimate = -1160.29953630 Ry estimated scf accuracy < 0.00001600 Ry iteration #100 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 5035.0 secs total energy = -1160.29953595 Ry Harris-Foulkes estimate = -1160.29953617 Ry estimated scf accuracy < 0.00000534 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TlTe.save init_run : 18.17s CPU 18.47s WALL ( 1 calls) electrons : 4982.71s CPU 5014.19s WALL ( 1 calls) Called by init_run: wfcinit : 17.42s CPU 17.63s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 4262.25s CPU 4288.55s WALL ( 101 calls) sum_band : 697.07s CPU 702.17s WALL ( 101 calls) v_of_rho : 1.23s CPU 1.22s WALL ( 101 calls) v_h : 0.11s CPU 0.10s WALL ( 101 calls) v_xc : 1.12s CPU 1.13s WALL ( 101 calls) newd : 20.19s CPU 20.21s WALL ( 101 calls) mix_rho : 1.10s CPU 1.11s WALL ( 101 calls) Called by c_bands: init_us_2 : 8.45s CPU 8.81s WALL ( 7308 calls) cegterg : 4113.51s CPU 4138.38s WALL ( 3636 calls) Called by sum_band: sum_band:bec : 75.29s CPU 75.26s WALL ( 3636 calls) addusdens : 7.41s CPU 7.40s WALL ( 101 calls) Called by *egterg: h_psi : 2869.67s CPU 2893.81s WALL ( 12837 calls) s_psi : 348.25s CPU 347.86s WALL ( 12837 calls) g_psi : 2.75s CPU 2.88s WALL ( 9165 calls) cdiaghg : 516.01s CPU 516.89s WALL ( 12765 calls) cegterg:over : 142.04s CPU 142.18s WALL ( 9165 calls) cegterg:upda : 101.67s CPU 101.75s WALL ( 9165 calls) cegterg:last : 48.68s CPU 48.84s WALL ( 3636 calls) cdiaghg:chol : 25.15s CPU 25.22s WALL ( 12765 calls) cdiaghg:inve : 19.54s CPU 19.52s WALL ( 12765 calls) cdiaghg:para : 39.99s CPU 39.87s WALL ( 25530 calls) Called by h_psi: h_psi:vloc : 2371.58s CPU 2395.40s WALL ( 12837 calls) h_psi:vnl : 491.09s CPU 491.22s WALL ( 12837 calls) add_vuspsi : 261.70s CPU 261.93s WALL ( 12837 calls) General routines calbec : 324.99s CPU 324.95s WALL ( 16473 calls) fft : 2.65s CPU 2.66s WALL ( 3133 calls) ffts : 0.54s CPU 0.57s WALL ( 808 calls) fftw : 2718.91s CPU 2745.52s WALL ( 7597580 calls) interpolate : 1.32s CPU 1.34s WALL ( 808 calls) davcio : 0.00s CPU 0.11s WALL ( 54 calls) Parallel routines fft_scatter : 1174.54s CPU 1187.38s WALL ( 7601521 calls) PWSCF : 1h23m CPU 1h23m WALL This run was terminated on: 11:20:38 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=