Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21: 9:25 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 51 26 7 4019 1524 220 Max 52 27 8 4024 1552 226 Sum 3681 1943 539 289517 110663 15993 bravais-lattice index = 14 lattice parameter (alat) = 9.5790 a.u. unit-cell volume = 1807.9579 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 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)= 9.579021 celldm(2)= 1.122312 celldm(3)= 1.835668 celldm(4)= 0.056031 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.122312 0.000000 ) a(3) = ( 0.000000 0.102854 1.832784 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.891018 -0.050003 ) b(3) = ( 0.000000 0.000000 0.545618 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 3 for Tc read from file: /users/gautes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 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 O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Tc 15.00 98.00000 Tc( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0514268 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9163920 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0514268 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9163920 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 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 0.1818727), wk = 0.0266667 k( 3) = ( 0.0000000 0.1782036 -0.0100006), wk = 0.0266667 k( 4) = ( 0.0000000 0.1782036 0.1718721), wk = 0.0266667 k( 5) = ( 0.0000000 0.1782036 -0.1918732), wk = 0.0266667 k( 6) = ( 0.0000000 0.3564071 -0.0200011), wk = 0.0266667 k( 7) = ( 0.0000000 0.3564071 0.1618715), wk = 0.0266667 k( 8) = ( 0.0000000 0.3564071 -0.2018738), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.1818727), wk = 0.0533333 k( 11) = ( 0.2000000 0.1782036 -0.0100006), wk = 0.0533333 k( 12) = ( 0.2000000 0.1782036 0.1718721), wk = 0.0533333 k( 13) = ( 0.2000000 0.1782036 -0.1918732), wk = 0.0533333 k( 14) = ( 0.2000000 0.3564071 -0.0200011), wk = 0.0533333 k( 15) = ( 0.2000000 0.3564071 0.1618715), wk = 0.0533333 k( 16) = ( 0.2000000 0.3564071 -0.2018738), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.1818727), wk = 0.0533333 k( 19) = ( 0.4000000 0.1782036 -0.0100006), wk = 0.0533333 k( 20) = ( 0.4000000 0.1782036 0.1718721), wk = 0.0533333 k( 21) = ( 0.4000000 0.1782036 -0.1918732), wk = 0.0533333 k( 22) = ( 0.4000000 0.3564071 -0.0200011), wk = 0.0533333 k( 23) = ( 0.4000000 0.3564071 0.1618715), wk = 0.0533333 k( 24) = ( 0.4000000 0.3564071 -0.2018738), wk = 0.0533333 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 = 0.0533333 k( 11) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0533333 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 15) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 16) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 23) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 24) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0533333 Dense grid: 289517 G-vectors FFT dimensions: ( 72, 75, 120) Smooth grid: 110663 G-vectors FFT dimensions: ( 48, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 404, 192) NL pseudopotentials 1.11 Mb ( 202, 360) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4021) G-vector shells 0.03 Mb ( 3904) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.73 Mb ( 404, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.11 Mb ( 360, 2, 192) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 159.99742, renormalised to 160.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 80.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 5.417E-01 0.000E+00 total cpu time spent up to now is 32.6 secs total energy = -1233.72065049 Ry Harris-Foulkes estimate = -1241.31377486 Ry estimated scf accuracy < 11.36386355 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.6 negative rho (up, down): 1.082E+02 0.000E+00 total cpu time spent up to now is 77.7 secs total energy = -1197.43267665 Ry Harris-Foulkes estimate = -1554.64924569 Ry estimated scf accuracy < 2228960.39945230 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.222E+02 0.000E+00 total cpu time spent up to now is 122.9 secs total energy = -1429.97172708 Ry Harris-Foulkes estimate = -1655.03935469 Ry estimated scf accuracy < 2275391.70209331 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 3.0 negative rho (up, down): 1.419E+02 0.000E+00 total cpu time spent up to now is 153.9 secs total energy = -1266.21453507 Ry Harris-Foulkes estimate = -1467.90194346 Ry estimated scf accuracy < 2063615.10746069 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.321E+02 0.000E+00 total cpu time spent up to now is 189.7 secs total energy = -1158.65728372 Ry Harris-Foulkes estimate = -1453.88042078 Ry estimated scf accuracy < 2027396.64534914 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.265E+02 0.000E+00 total cpu time spent up to now is 233.3 secs total energy = -1226.52169769 Ry Harris-Foulkes estimate = -1372.94828197 Ry estimated scf accuracy < 1827026.83426493 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.201E+02 0.000E+00 total cpu time spent up to now is 270.4 secs total energy = -1447.92738515 Ry Harris-Foulkes estimate = -1476.01954001 Ry estimated scf accuracy < 2127507.73230230 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 3.1 negative rho (up, down): 1.462E+02 0.000E+00 total cpu time spent up to now is 302.4 secs total energy = -1415.62831771 Ry Harris-Foulkes estimate = -1456.99381348 Ry estimated scf accuracy < 2110656.74795972 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.473E+02 0.000E+00 total cpu time spent up to now is 335.2 secs total energy = -1995.08719519 Ry Harris-Foulkes estimate = -1532.93307072 Ry estimated scf accuracy < 2202407.36374391 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.581E+02 0.000E+00 total cpu time spent up to now is 366.7 secs total energy = -5246.72985452 Ry Harris-Foulkes estimate = -2019.76142331 Ry estimated scf accuracy < 2448254.34766886 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.860E+02 0.000E+00 total cpu time spent up to now is 416.8 secs total energy = -2833.10606798 Ry Harris-Foulkes estimate = -5720.81798164 Ry estimated scf accuracy < 2832353.87482883 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.699E+02 0.000E+00 total cpu time spent up to now is 467.5 secs total energy = -3777.09564543 Ry Harris-Foulkes estimate = -3910.92969268 Ry estimated scf accuracy < 2746944.50827382 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.1 negative rho (up, down): 1.839E+02 0.000E+00 total cpu time spent up to now is 515.3 secs total energy = -3707.62535807 Ry Harris-Foulkes estimate = -3955.83087765 Ry estimated scf accuracy < 2774133.78746779 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.866E+02 0.000E+00 total cpu time spent up to now is 558.6 secs total energy = -3542.16784914 Ry Harris-Foulkes estimate = -3794.63934798 Ry estimated scf accuracy < 2748805.96686901 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 2.158E+02 0.000E+00 total cpu time spent up to now is 602.1 secs total energy = -1484.47330683 Ry Harris-Foulkes estimate = -3636.84062230 Ry estimated scf accuracy < 2717485.96719362 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.599E+02 0.000E+00 total cpu time spent up to now is 655.2 secs total energy = -2779.99244701 Ry Harris-Foulkes estimate = -4469.95375756 Ry estimated scf accuracy < 2481320.76295807 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.734E+02 0.000E+00 total cpu time spent up to now is 706.4 secs total energy = -636.66563147 Ry Harris-Foulkes estimate = -3494.02665688 Ry estimated scf accuracy < 2710010.58853452 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.354E+02 0.000E+00 total cpu time spent up to now is 758.6 secs total energy = -43.35275744 Ry Harris-Foulkes estimate = -3625.40179603 Ry estimated scf accuracy < 2646256.16312149 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 7.1 negative rho (up, down): 9.209E+01 0.000E+00 total cpu time spent up to now is 821.6 secs total energy = -959.55346562 Ry Harris-Foulkes estimate = -2191.98842554 Ry estimated scf accuracy < 2203333.27896703 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 7.339E+01 0.000E+00 total cpu time spent up to now is 874.4 secs total energy = -1350.05370101 Ry Harris-Foulkes estimate = -1496.93449457 Ry estimated scf accuracy < 777300.27291940 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.1 negative rho (up, down): 1.170E+02 0.000E+00 total cpu time spent up to now is 918.1 secs total energy = -1268.14011763 Ry Harris-Foulkes estimate = -1502.04402566 Ry estimated scf accuracy < 2016661.56726845 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.232E+02 0.000E+00 total cpu time spent up to now is 963.0 secs total energy = -1578.86408786 Ry Harris-Foulkes estimate = -1563.81562215 Ry estimated scf accuracy < 2119361.11310713 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.333E+02 0.000E+00 total cpu time spent up to now is 1005.1 secs total energy = -1802.58201535 Ry Harris-Foulkes estimate = -1950.86636938 Ry estimated scf accuracy < 2430652.18193136 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.1 negative rho (up, down): 1.541E+02 0.000E+00 total cpu time spent up to now is 1048.0 secs total energy = -1632.09342369 Ry Harris-Foulkes estimate = -1935.74077703 Ry estimated scf accuracy < 2423240.21525940 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.3 negative rho (up, down): 1.609E+02 0.000E+00 total cpu time spent up to now is 1091.9 secs total energy = -1615.73241226 Ry Harris-Foulkes estimate = -1679.85257795 Ry estimated scf accuracy < 2305650.49308218 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.507E+02 0.000E+00 total cpu time spent up to now is 1130.6 secs total energy = -1462.23333346 Ry Harris-Foulkes estimate = -2121.93274498 Ry estimated scf accuracy < 2472916.09653466 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.361E+02 0.000E+00 total cpu time spent up to now is 1172.6 secs total energy = -2179.74785163 Ry Harris-Foulkes estimate = -1739.85567232 Ry estimated scf accuracy < 2335765.83527871 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.555E+02 0.000E+00 total cpu time spent up to now is 1213.4 secs total energy = -2473.69082144 Ry Harris-Foulkes estimate = -2244.79477999 Ry estimated scf accuracy < 2503679.91999050 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.680E+02 0.000E+00 total cpu time spent up to now is 1255.1 secs total energy = -2409.26483608 Ry Harris-Foulkes estimate = -2613.89587632 Ry estimated scf accuracy < 2577834.79103130 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.683E+02 0.000E+00 total cpu time spent up to now is 1297.0 secs total energy = -2289.36353147 Ry Harris-Foulkes estimate = -2713.92846119 Ry estimated scf accuracy < 2616173.68411189 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.713E+02 0.000E+00 total cpu time spent up to now is 1337.6 secs total energy = -1680.09694064 Ry Harris-Foulkes estimate = -2334.83192016 Ry estimated scf accuracy < 2500950.94032829 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.609E+02 0.000E+00 total cpu time spent up to now is 1375.1 secs total energy = -1192.28854068 Ry Harris-Foulkes estimate = -1731.49691229 Ry estimated scf accuracy < 2141086.07454548 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.220E+02 0.000E+00 total cpu time spent up to now is 1418.9 secs total energy = -1555.93281669 Ry Harris-Foulkes estimate = -1461.68948022 Ry estimated scf accuracy < 1559884.82372986 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.790E+02 0.000E+00 total cpu time spent up to now is 1465.2 secs total energy = -804.23125732 Ry Harris-Foulkes estimate = -1771.83686103 Ry estimated scf accuracy < 2365266.85661764 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.291E+02 0.000E+00 total cpu time spent up to now is 1517.0 secs total energy = -1480.92078653 Ry Harris-Foulkes estimate = -2903.54389905 Ry estimated scf accuracy < 1287914.85599661 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 7.0 negative rho (up, down): 1.212E+02 0.000E+00 total cpu time spent up to now is 1572.9 secs total energy = -2315.57800023 Ry Harris-Foulkes estimate = -2970.67621007 Ry estimated scf accuracy < 2581085.91140116 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.561E+02 0.000E+00 total cpu time spent up to now is 1623.1 secs total energy = -1959.55532573 Ry Harris-Foulkes estimate = -2373.56202329 Ry estimated scf accuracy < 2524182.82093072 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.1 negative rho (up, down): 1.642E+02 0.000E+00 total cpu time spent up to now is 1656.6 secs total energy = -1923.21161855 Ry Harris-Foulkes estimate = -1998.53341315 Ry estimated scf accuracy < 2428923.75886764 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.656E+02 0.000E+00 total cpu time spent up to now is 1689.9 secs total energy = -1853.65856314 Ry Harris-Foulkes estimate = -2019.53868537 Ry estimated scf accuracy < 2443086.63828646 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.4 negative rho (up, down): 1.650E+02 0.000E+00 total cpu time spent up to now is 1724.7 secs total energy = -1679.05624035 Ry Harris-Foulkes estimate = -1899.59307719 Ry estimated scf accuracy < 2371306.18553742 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.594E+02 0.000E+00 total cpu time spent up to now is 1765.8 secs total energy = -1672.39291417 Ry Harris-Foulkes estimate = -1914.64220097 Ry estimated scf accuracy < 2422149.03197290 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.621E+02 0.000E+00 total cpu time spent up to now is 1802.7 secs total energy = -1822.18600538 Ry Harris-Foulkes estimate = -1828.52464874 Ry estimated scf accuracy < 2365784.12864212 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 3.9 negative rho (up, down): 2.215E+02 0.000E+00 total cpu time spent up to now is 1838.0 secs total energy = 4547.42016376 Ry Harris-Foulkes estimate = -1859.69581155 Ry estimated scf accuracy < 2395428.86460482 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 9.0 negative rho (up, down): 7.208E+01 0.000E+00 total cpu time spent up to now is 1918.2 secs total energy = -4334.61740868 Ry Harris-Foulkes estimate = -9155.60176078 Ry estimated scf accuracy < 2807148.73123006 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 8.0 negative rho (up, down): 1.490E+02 0.000E+00 total cpu time spent up to now is 1985.4 secs total energy = -3393.48783511 Ry Harris-Foulkes estimate = -4647.59422370 Ry estimated scf accuracy < 2802315.14489765 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.724E+02 0.000E+00 total cpu time spent up to now is 2028.2 secs total energy = -1641.97171582 Ry Harris-Foulkes estimate = -3473.07451957 Ry estimated scf accuracy < 2736416.33981746 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.653E+02 0.000E+00 total cpu time spent up to now is 2077.4 secs total energy = -1839.33371132 Ry Harris-Foulkes estimate = -1773.81903615 Ry estimated scf accuracy < 2318972.53007926 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.623E+02 0.000E+00 total cpu time spent up to now is 2122.7 secs total energy = -1718.94751650 Ry Harris-Foulkes estimate = -2056.62720699 Ry estimated scf accuracy < 2448669.45386029 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.654E+02 0.000E+00 total cpu time spent up to now is 2165.6 secs total energy = -1409.92880899 Ry Harris-Foulkes estimate = -1807.23299356 Ry estimated scf accuracy < 2377737.70886644 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 3.3 negative rho (up, down): 1.556E+02 0.000E+00 total cpu time spent up to now is 2203.0 secs total energy = -1624.39837746 Ry Harris-Foulkes estimate = -1473.96479545 Ry estimated scf accuracy < 2054045.77020353 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.629E+02 0.000E+00 total cpu time spent up to now is 2239.9 secs total energy = -1611.07214917 Ry Harris-Foulkes estimate = -1654.87344170 Ry estimated scf accuracy < 2309177.56909373 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 2.1 negative rho (up, down): 3.550E+02 0.000E+00 total cpu time spent up to now is 2260.8 secs total energy = -3860.25994761 Ry Harris-Foulkes estimate = -1616.59532036 Ry estimated scf accuracy < 2285513.85566516 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 12.0 negative rho (up, down): 1.603E+02 0.000E+00 total cpu time spent up to now is 2354.8 secs total energy = -2011.61660093 Ry Harris-Foulkes estimate = -9476.88198195 Ry estimated scf accuracy < 605867.75033297 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 9.0 negative rho (up, down): 1.418E+02 0.000E+00 total cpu time spent up to now is 2430.4 secs total energy = -3449.24893516 Ry Harris-Foulkes estimate = -5262.64641200 Ry estimated scf accuracy < 2722986.60266444 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.625E+02 0.000E+00 total cpu time spent up to now is 2475.1 secs total energy = -2945.55861321 Ry Harris-Foulkes estimate = -3583.48075981 Ry estimated scf accuracy < 2722803.59213198 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 7.1 negative rho (up, down): 1.732E+02 0.000E+00 total cpu time spent up to now is 2539.8 secs total energy = -1794.76375791 Ry Harris-Foulkes estimate = -3313.63333405 Ry estimated scf accuracy < 2716699.05041092 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.691E+02 0.000E+00 total cpu time spent up to now is 2588.9 secs total energy = -1950.77033143 Ry Harris-Foulkes estimate = -1973.56258455 Ry estimated scf accuracy < 2441849.67674586 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.688E+02 0.000E+00 total cpu time spent up to now is 2617.4 secs total energy = -2273.15162687 Ry Harris-Foulkes estimate = -1981.49135651 Ry estimated scf accuracy < 2441671.95603808 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.1 negative rho (up, down): 1.718E+02 0.000E+00 total cpu time spent up to now is 2661.3 secs total energy = -2015.42832262 Ry Harris-Foulkes estimate = -2366.89728984 Ry estimated scf accuracy < 2519111.00949271 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.694E+02 0.000E+00 total cpu time spent up to now is 2705.8 secs total energy = -1627.47470362 Ry Harris-Foulkes estimate = -2100.53776796 Ry estimated scf accuracy < 2468977.45481244 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 2.201E+02 0.000E+00 total cpu time spent up to now is 2748.6 secs total energy = 5908.70677656 Ry Harris-Foulkes estimate = -1734.85035593 Ry estimated scf accuracy < 2293556.00685707 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 10.4 negative rho (up, down): 8.246E+01 0.000E+00 total cpu time spent up to now is 2833.7 secs total energy = -6343.90238416 Ry Harris-Foulkes estimate = -11792.72500790 Ry estimated scf accuracy < 2851976.57885155 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 7.8 negative rho (up, down): 1.515E+02 0.000E+00 total cpu time spent up to now is 2906.1 secs total energy = -4483.88692037 Ry Harris-Foulkes estimate = -6667.50384742 Ry estimated scf accuracy < 2852628.64355179 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.744E+02 0.000E+00 total cpu time spent up to now is 2955.1 secs total energy = -2777.98364639 Ry Harris-Foulkes estimate = -4533.96486817 Ry estimated scf accuracy < 2812969.18190146 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.776E+02 0.000E+00 total cpu time spent up to now is 3012.3 secs total energy = -2529.33672984 Ry Harris-Foulkes estimate = -2818.77335493 Ry estimated scf accuracy < 2646416.77002425 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.769E+02 0.000E+00 total cpu time spent up to now is 3040.7 secs total energy = -1924.29810635 Ry Harris-Foulkes estimate = -2554.71047526 Ry estimated scf accuracy < 2591902.29967850 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.704E+02 0.000E+00 total cpu time spent up to now is 3071.8 secs total energy = -2543.33955172 Ry Harris-Foulkes estimate = -1987.62383072 Ry estimated scf accuracy < 2440474.74480776 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.744E+02 0.000E+00 total cpu time spent up to now is 3104.6 secs total energy = -2314.11803286 Ry Harris-Foulkes estimate = -2647.56033841 Ry estimated scf accuracy < 2612391.86121602 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.751E+02 0.000E+00 total cpu time spent up to now is 3134.3 secs total energy = -1533.03650854 Ry Harris-Foulkes estimate = -2339.13933815 Ry estimated scf accuracy < 2540341.47871135 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 2.202E+02 0.000E+00 total cpu time spent up to now is 3169.7 secs total energy = 1171.88089540 Ry Harris-Foulkes estimate = -1563.35302365 Ry estimated scf accuracy < 2242465.56816729 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 8.9 negative rho (up, down): 9.045E+01 0.000E+00 total cpu time spent up to now is 3238.7 secs total energy = -2256.43934584 Ry Harris-Foulkes estimate = -4549.73812140 Ry estimated scf accuracy < 2360106.38502924 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.399E+02 0.000E+00 total cpu time spent up to now is 3291.6 secs total energy = -2047.71539016 Ry Harris-Foulkes estimate = -2455.40620324 Ry estimated scf accuracy < 2408726.84228715 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.594E+02 0.000E+00 total cpu time spent up to now is 3335.7 secs total energy = -740.83310802 Ry Harris-Foulkes estimate = -2093.07134691 Ry estimated scf accuracy < 2450436.94324062 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.4 negative rho (up, down): 7.304E+01 0.000E+00 total cpu time spent up to now is 3383.5 secs total energy = -2351.16146101 Ry Harris-Foulkes estimate = -1408.99024294 Ry estimated scf accuracy < 1783533.81439163 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.407E+02 0.000E+00 total cpu time spent up to now is 3430.7 secs total energy = -2245.36496343 Ry Harris-Foulkes estimate = -2598.00788189 Ry estimated scf accuracy < 2591806.33036192 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.614E+02 0.000E+00 total cpu time spent up to now is 3463.3 secs total energy = -2665.94418877 Ry Harris-Foulkes estimate = -2295.68772298 Ry estimated scf accuracy < 2519389.48897130 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.690E+02 0.000E+00 total cpu time spent up to now is 3496.0 secs total energy = -2410.31223169 Ry Harris-Foulkes estimate = -2759.52195540 Ry estimated scf accuracy < 2632646.96810869 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.715E+02 0.000E+00 total cpu time spent up to now is 3527.3 secs total energy = -2251.31797763 Ry Harris-Foulkes estimate = -2431.19723234 Ry estimated scf accuracy < 2552734.77314826 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.687E+02 0.000E+00 total cpu time spent up to now is 3562.8 secs total energy = -2366.97120854 Ry Harris-Foulkes estimate = -2330.19005436 Ry estimated scf accuracy < 2523356.50627581 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.707E+02 0.000E+00 total cpu time spent up to now is 3587.6 secs total energy = -2226.50711374 Ry Harris-Foulkes estimate = -2379.49866419 Ry estimated scf accuracy < 2534497.14610040 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.700E+02 0.000E+00 total cpu time spent up to now is 3617.9 secs total energy = -1982.23461672 Ry Harris-Foulkes estimate = -2256.26524966 Ry estimated scf accuracy < 2514753.50254296 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.5 negative rho (up, down): 1.993E+02 0.000E+00 total cpu time spent up to now is 3647.9 secs total energy = 277.44818956 Ry Harris-Foulkes estimate = -2030.61235553 Ry estimated scf accuracy < 2423634.84373891 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 6.0 negative rho (up, down): 1.098E+02 0.000E+00 total cpu time spent up to now is 3699.9 secs total energy = -1664.34906923 Ry Harris-Foulkes estimate = -3243.00895715 Ry estimated scf accuracy < 1905746.59589740 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.439E+02 0.000E+00 total cpu time spent up to now is 3751.8 secs total energy = -1951.73549074 Ry Harris-Foulkes estimate = -1817.05355246 Ry estimated scf accuracy < 1907484.99013708 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.591E+02 0.000E+00 total cpu time spent up to now is 3795.8 secs total energy = -1939.77755294 Ry Harris-Foulkes estimate = -2113.18066442 Ry estimated scf accuracy < 2449464.51430040 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.2 negative rho (up, down): 1.571E+02 0.000E+00 total cpu time spent up to now is 3844.8 secs total energy = -1886.65968590 Ry Harris-Foulkes estimate = -2432.57385499 Ry estimated scf accuracy < 2553643.53641848 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.656E+02 0.000E+00 total cpu time spent up to now is 3887.2 secs total energy = -2027.97042857 Ry Harris-Foulkes estimate = -1968.25460686 Ry estimated scf accuracy < 2368262.26672786 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.676E+02 0.000E+00 total cpu time spent up to now is 3924.9 secs total energy = -1985.96182698 Ry Harris-Foulkes estimate = -2116.45887512 Ry estimated scf accuracy < 2431298.01701372 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.651E+02 0.000E+00 total cpu time spent up to now is 3968.6 secs total energy = -1837.48802397 Ry Harris-Foulkes estimate = -2085.46737661 Ry estimated scf accuracy < 2311072.93622357 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.641E+02 0.000E+00 total cpu time spent up to now is 4013.6 secs total energy = -1969.16811837 Ry Harris-Foulkes estimate = -1909.10818145 Ry estimated scf accuracy < 2373342.08570162 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 3.250E+02 0.000E+00 total cpu time spent up to now is 4046.6 secs total energy = 2864.07878524 Ry Harris-Foulkes estimate = -2031.84425025 Ry estimated scf accuracy < 2435227.47983320 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 10.1 negative rho (up, down): 1.291E+02 0.000E+00 total cpu time spent up to now is 4126.7 secs total energy = -1666.45012420 Ry Harris-Foulkes estimate = -10908.08090874 Ry estimated scf accuracy < 2386694.62434168 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 8.0 negative rho (up, down): 1.459E+02 0.000E+00 total cpu time spent up to now is 4199.0 secs total energy = -1947.78430908 Ry Harris-Foulkes estimate = -2319.22285670 Ry estimated scf accuracy < 1158544.27233631 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.1 negative rho (up, down): 1.576E+02 0.000E+00 total cpu time spent up to now is 4244.5 secs total energy = -1750.53448564 Ry Harris-Foulkes estimate = -2300.33117786 Ry estimated scf accuracy < 2429265.30063618 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.567E+02 0.000E+00 total cpu time spent up to now is 4294.4 secs total energy = -1560.94732888 Ry Harris-Foulkes estimate = -2054.73711494 Ry estimated scf accuracy < 2420976.27527794 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.542E+02 0.000E+00 total cpu time spent up to now is 4339.2 secs total energy = -1026.51902632 Ry Harris-Foulkes estimate = -1621.72312283 Ry estimated scf accuracy < 2034428.22013751 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 4.0 negative rho (up, down): 1.238E+02 0.000E+00 total cpu time spent up to now is 4383.8 secs total energy = -873.78647452 Ry Harris-Foulkes estimate = -1579.32683719 Ry estimated scf accuracy < 2176294.56081987 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.290E+02 0.000E+00 total cpu time spent up to now is 4436.7 secs total energy = -1675.21600479 Ry Harris-Foulkes estimate = -2407.53343246 Ry estimated scf accuracy < 2351130.86397290 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.571E+02 0.000E+00 total cpu time spent up to now is 4487.1 secs total energy = -1164.02308090 Ry Harris-Foulkes estimate = -1955.71275207 Ry estimated scf accuracy < 2428746.84463921 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-03, avg # of iterations = 7.7 negative rho (up, down): 1.346E+02 0.000E+00 total cpu time spent up to now is 4559.4 secs total energy = -800.02205854 Ry Harris-Foulkes estimate = -2522.14230600 Ry estimated scf accuracy < 2060856.63778686 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TcO3F.save init_run : 9.07s CPU 9.23s WALL ( 1 calls) electrons : 4505.65s CPU 4548.35s WALL ( 1 calls) Called by init_run: wfcinit : 8.17s CPU 8.26s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 4188.54s CPU 4221.10s WALL ( 100 calls) sum_band : 303.08s CPU 309.39s WALL ( 100 calls) v_of_rho : 1.06s CPU 1.08s WALL ( 101 calls) v_h : 0.07s CPU 0.10s WALL ( 101 calls) v_xc : 0.99s CPU 0.99s WALL ( 101 calls) newd : 11.26s CPU 15.00s WALL ( 101 calls) mix_rho : 1.02s CPU 1.04s WALL ( 100 calls) Called by c_bands: init_us_2 : 3.05s CPU 3.11s WALL ( 4824 calls) cegterg : 4125.64s CPU 4157.14s WALL ( 2400 calls) Called by sum_band: sum_band:bec : 19.42s CPU 19.38s WALL ( 2400 calls) addusdens : 7.49s CPU 10.50s WALL ( 100 calls) Called by *egterg: h_psi : 2197.38s CPU 2226.27s WALL ( 13988 calls) s_psi : 194.81s CPU 194.63s WALL ( 13988 calls) g_psi : 3.88s CPU 3.89s WALL ( 11564 calls) cdiaghg : 1142.81s CPU 1145.59s WALL ( 13964 calls) cegterg:over : 255.13s CPU 255.07s WALL ( 11564 calls) cegterg:upda : 160.74s CPU 160.76s WALL ( 11564 calls) cegterg:last : 108.90s CPU 108.78s WALL ( 3744 calls) cdiaghg:chol : 57.55s CPU 57.89s WALL ( 13964 calls) cdiaghg:inve : 45.44s CPU 45.68s WALL ( 13964 calls) cdiaghg:para : 94.33s CPU 94.60s WALL ( 27928 calls) Called by h_psi: h_psi:vloc : 1851.29s CPU 1880.07s WALL ( 13988 calls) h_psi:vnl : 340.22s CPU 340.62s WALL ( 13988 calls) add_vuspsi : 164.12s CPU 164.31s WALL ( 13988 calls) General routines calbec : 217.18s CPU 217.59s WALL ( 16388 calls) fft : 3.04s CPU 3.17s WALL ( 3123 calls) ffts : 0.43s CPU 0.40s WALL ( 804 calls) fftw : 1985.78s CPU 2017.18s WALL ( 8725608 calls) interpolate : 1.14s CPU 1.12s WALL ( 804 calls) davcio : 0.01s CPU 0.06s WALL ( 42 calls) Parallel routines fft_scatter : 1257.21s CPU 1277.50s WALL ( 8729535 calls) PWSCF : 1h15m CPU 1h15m WALL This run was terminated on: 22:25:25 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=