Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:44: 6 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 37 23 6 2788 1391 205 Max 38 24 7 2796 1413 217 Sum 2667 1689 475 201033 100775 15141 bravais-lattice index = 14 lattice parameter (alat) = 10.0155 a.u. unit-cell volume = 2109.8138 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.015548 celldm(2)= 1.056604 celldm(3)= 1.990566 celldm(4)= -0.026177 celldm(5)= -0.036644 celldm(6)= -0.031411 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.033189 1.056082 0.000000 ) a(3) = ( -0.072942 -0.054425 1.988484 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.031426 0.037542 ) b(2) = ( 0.000000 0.946896 0.025917 ) b(3) = ( 0.000000 0.000000 0.502896 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Sb 5.00 121.76000 Sb( 1.00) F 7.00 18.99840 F( 1.00) 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1676318), wk = 0.0416667 k( 3) = ( 0.0000000 0.2367240 0.0064792), wk = 0.0416667 k( 4) = ( 0.0000000 0.2367240 0.1741110), wk = 0.0416667 k( 5) = ( 0.0000000 0.2367240 -0.1611527), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4734479 -0.0129583), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4734479 0.1546735), wk = 0.0416667 k( 8) = ( 0.2500000 0.0078566 0.0093856), wk = 0.0416667 k( 9) = ( 0.2500000 0.0078566 0.1770174), wk = 0.0416667 k( 10) = ( 0.2500000 0.0078566 -0.1582463), wk = 0.0416667 k( 11) = ( 0.2500000 0.2445805 0.0158647), wk = 0.0416667 k( 12) = ( 0.2500000 0.2445805 0.1834966), wk = 0.0416667 k( 13) = ( 0.2500000 0.2445805 -0.1517671), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4655913 -0.0035727), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4655913 0.1640591), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4655913 -0.1712046), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2288674 0.0029064), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2288674 0.1705383), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2288674 -0.1647254), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0157131 -0.0187711), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0157131 0.1488607), wk = 0.0416667 k( 22) = ( -0.5000000 0.2210108 -0.0122920), wk = 0.0416667 k( 23) = ( -0.5000000 0.2210108 0.1553399), wk = 0.0416667 k( 24) = ( -0.5000000 0.2210108 -0.1799238), wk = 0.0416667 k( 25) = ( -0.5000000 -0.4891610 -0.0317294), wk = 0.0208333 k( 26) = ( -0.5000000 -0.4891610 0.1359024), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 201033 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 100775 G-vectors FFT dimensions: ( 45, 48, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 372, 164) NL pseudopotentials 1.02 Mb ( 186, 360) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2794) G-vector shells 0.02 Mb ( 2738) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.72 Mb ( 372, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.80 Mb ( 360, 2, 164) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 135.99882, renormalised to 136.00000 Starting wfc are 160 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 10.9 secs per-process dynamical memory: 70.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 36.1 secs total energy = -886.59904622 Ry Harris-Foulkes estimate = -889.16270255 Ry estimated scf accuracy < 3.37653696 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 3.4 total cpu time spent up to now is 62.3 secs total energy = -887.22162865 Ry Harris-Foulkes estimate = -888.98024857 Ry estimated scf accuracy < 3.57442740 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 2.5 negative rho (up, down): 6.933E-03 0.000E+00 total cpu time spent up to now is 83.0 secs total energy = -888.02915981 Ry Harris-Foulkes estimate = -888.06766531 Ry estimated scf accuracy < 0.08925318 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-05, avg # of iterations = 4.8 negative rho (up, down): 9.207E-02 0.000E+00 total cpu time spent up to now is 112.4 secs total energy = -888.11864487 Ry Harris-Foulkes estimate = -888.07315737 Ry estimated scf accuracy < 0.05003033 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-05, avg # of iterations = 4.6 negative rho (up, down): 1.553E-02 0.000E+00 total cpu time spent up to now is 146.9 secs total energy = -887.18500079 Ry Harris-Foulkes estimate = -888.41653008 Ry estimated scf accuracy < 4.49783297 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-05, avg # of iterations = 5.6 negative rho (up, down): 2.787E-02 0.000E+00 total cpu time spent up to now is 185.6 secs total energy = -888.06057873 Ry Harris-Foulkes estimate = -888.01470992 Ry estimated scf accuracy < 0.02533506 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 5.5 negative rho (up, down): 1.098E-02 0.000E+00 total cpu time spent up to now is 214.8 secs total energy = -888.05275560 Ry Harris-Foulkes estimate = -888.07056384 Ry estimated scf accuracy < 0.03684601 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 2.2 negative rho (up, down): 7.705E-03 0.000E+00 total cpu time spent up to now is 235.1 secs total energy = -888.05653324 Ry Harris-Foulkes estimate = -888.06322486 Ry estimated scf accuracy < 0.02097103 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 2.2 negative rho (up, down): 6.331E-03 0.000E+00 total cpu time spent up to now is 255.7 secs total energy = -888.05931963 Ry Harris-Foulkes estimate = -888.06048059 Ry estimated scf accuracy < 0.01618616 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 2.0 negative rho (up, down): 7.966E-03 0.000E+00 total cpu time spent up to now is 276.1 secs total energy = -888.05726224 Ry Harris-Foulkes estimate = -888.06116428 Ry estimated scf accuracy < 0.01544751 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.0 negative rho (up, down): 8.781E-03 0.000E+00 total cpu time spent up to now is 296.2 secs total energy = -888.05659616 Ry Harris-Foulkes estimate = -888.05964391 Ry estimated scf accuracy < 0.01386951 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.0 negative rho (up, down): 8.973E-03 0.000E+00 total cpu time spent up to now is 315.6 secs total energy = -888.05744811 Ry Harris-Foulkes estimate = -888.05737660 Ry estimated scf accuracy < 0.01117845 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-06, avg # of iterations = 1.2 negative rho (up, down): 8.162E-03 0.000E+00 total cpu time spent up to now is 332.9 secs total energy = -888.05681429 Ry Harris-Foulkes estimate = -888.05746798 Ry estimated scf accuracy < 0.01098991 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-06, avg # of iterations = 1.0 negative rho (up, down): 5.551E-03 0.000E+00 total cpu time spent up to now is 351.4 secs total energy = -888.05805385 Ry Harris-Foulkes estimate = -888.05688018 Ry estimated scf accuracy < 0.01051188 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 3.2 negative rho (up, down): 1.113E-02 0.000E+00 total cpu time spent up to now is 374.8 secs total energy = -888.05333410 Ry Harris-Foulkes estimate = -888.06355685 Ry estimated scf accuracy < 0.01894797 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 3.0 negative rho (up, down): 1.214E-02 0.000E+00 total cpu time spent up to now is 400.5 secs total energy = -888.05513166 Ry Harris-Foulkes estimate = -888.06508408 Ry estimated scf accuracy < 0.01676980 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 3.0 negative rho (up, down): 1.159E-02 0.000E+00 total cpu time spent up to now is 426.5 secs total energy = -888.06882074 Ry Harris-Foulkes estimate = -888.06946685 Ry estimated scf accuracy < 0.02235095 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 2.0 negative rho (up, down): 1.102E-02 0.000E+00 total cpu time spent up to now is 446.1 secs total energy = -888.06759369 Ry Harris-Foulkes estimate = -888.06923075 Ry estimated scf accuracy < 0.02190404 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 2.0 negative rho (up, down): 3.756E-02 0.000E+00 total cpu time spent up to now is 467.7 secs total energy = -888.07773255 Ry Harris-Foulkes estimate = -888.06874038 Ry estimated scf accuracy < 0.02278851 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 3.3 negative rho (up, down): 9.941E-03 0.000E+00 total cpu time spent up to now is 495.7 secs total energy = -887.98624506 Ry Harris-Foulkes estimate = -888.10526634 Ry estimated scf accuracy < 0.07915696 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 3.3 negative rho (up, down): 4.652E-03 0.000E+00 total cpu time spent up to now is 526.4 secs total energy = -888.04940748 Ry Harris-Foulkes estimate = -888.06137884 Ry estimated scf accuracy < 0.01784771 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 3.0 negative rho (up, down): 9.664E-03 0.000E+00 total cpu time spent up to now is 551.4 secs total energy = -888.05683229 Ry Harris-Foulkes estimate = -888.05680957 Ry estimated scf accuracy < 0.01116881 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 3.0 negative rho (up, down): 1.982E-02 0.000E+00 total cpu time spent up to now is 576.2 secs total energy = -888.06707537 Ry Harris-Foulkes estimate = -888.06135870 Ry estimated scf accuracy < 0.01245599 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 3.1 negative rho (up, down): 1.612E-02 0.000E+00 total cpu time spent up to now is 603.0 secs total energy = -888.04860635 Ry Harris-Foulkes estimate = -888.08292051 Ry estimated scf accuracy < 0.03922466 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 3.0 negative rho (up, down): 4.456E-02 0.000E+00 total cpu time spent up to now is 629.5 secs total energy = -888.07444829 Ry Harris-Foulkes estimate = -888.06552107 Ry estimated scf accuracy < 0.01950346 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 3.0 negative rho (up, down): 8.189E-03 0.000E+00 total cpu time spent up to now is 656.8 secs total energy = -888.00521828 Ry Harris-Foulkes estimate = -888.09945992 Ry estimated scf accuracy < 0.06383951 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 3.0 negative rho (up, down): 7.769E-03 0.000E+00 total cpu time spent up to now is 686.1 secs total energy = -888.05526620 Ry Harris-Foulkes estimate = -888.05263840 Ry estimated scf accuracy < 0.00798911 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 2.0 negative rho (up, down): 1.841E-02 0.000E+00 total cpu time spent up to now is 706.9 secs total energy = -888.05544171 Ry Harris-Foulkes estimate = -888.05608265 Ry estimated scf accuracy < 0.00961368 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 3.0 negative rho (up, down): 1.203E-02 0.000E+00 total cpu time spent up to now is 731.5 secs total energy = -888.05254988 Ry Harris-Foulkes estimate = -888.06165624 Ry estimated scf accuracy < 0.01542515 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 3.0 negative rho (up, down): 1.394E-02 0.000E+00 total cpu time spent up to now is 755.5 secs total energy = -888.06092205 Ry Harris-Foulkes estimate = -888.05890725 Ry estimated scf accuracy < 0.01139077 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 3.0 negative rho (up, down): 1.199E-02 0.000E+00 total cpu time spent up to now is 778.1 secs total energy = -888.05138783 Ry Harris-Foulkes estimate = -888.06276176 Ry estimated scf accuracy < 0.01419104 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 3.0 negative rho (up, down): 1.213E-02 0.000E+00 total cpu time spent up to now is 803.5 secs total energy = -888.05724685 Ry Harris-Foulkes estimate = -888.05714084 Ry estimated scf accuracy < 0.01038372 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 2.0 negative rho (up, down): 1.220E-02 0.000E+00 total cpu time spent up to now is 823.5 secs total energy = -888.05741561 Ry Harris-Foulkes estimate = -888.05737256 Ry estimated scf accuracy < 0.01043678 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 2.0 negative rho (up, down): 1.630E-02 0.000E+00 total cpu time spent up to now is 843.0 secs total energy = -888.05954112 Ry Harris-Foulkes estimate = -888.05768251 Ry estimated scf accuracy < 0.01075334 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 2.0 negative rho (up, down): 5.360E-02 0.000E+00 total cpu time spent up to now is 864.1 secs total energy = -888.07572261 Ry Harris-Foulkes estimate = -888.06134273 Ry estimated scf accuracy < 0.01427668 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 3.0 negative rho (up, down): 1.488E-02 0.000E+00 total cpu time spent up to now is 892.6 secs total energy = -887.99193459 Ry Harris-Foulkes estimate = -888.10714057 Ry estimated scf accuracy < 0.07506849 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 3.2 negative rho (up, down): 5.043E-02 0.000E+00 total cpu time spent up to now is 923.5 secs total energy = -888.05461824 Ry Harris-Foulkes estimate = -888.05336447 Ry estimated scf accuracy < 0.01008979 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 3.8 negative rho (up, down): 2.487E-02 0.000E+00 total cpu time spent up to now is 955.1 secs total energy = -888.04619498 Ry Harris-Foulkes estimate = -888.08368227 Ry estimated scf accuracy < 0.04998051 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 3.1 negative rho (up, down): 3.111E-02 0.000E+00 total cpu time spent up to now is 983.2 secs total energy = -888.05932753 Ry Harris-Foulkes estimate = -888.06432696 Ry estimated scf accuracy < 0.02433283 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 3.2 negative rho (up, down): 7.682E-03 0.000E+00 total cpu time spent up to now is 1010.6 secs total energy = -888.02884212 Ry Harris-Foulkes estimate = -888.06898492 Ry estimated scf accuracy < 0.02450972 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 3.0 negative rho (up, down): 9.937E-03 0.000E+00 total cpu time spent up to now is 1038.6 secs total energy = -888.05395114 Ry Harris-Foulkes estimate = -888.05207093 Ry estimated scf accuracy < 0.00558051 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 2.1 negative rho (up, down): 7.972E-03 0.000E+00 total cpu time spent up to now is 1059.2 secs total energy = -888.05294748 Ry Harris-Foulkes estimate = -888.05460421 Ry estimated scf accuracy < 0.00654649 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 3.0 negative rho (up, down): 9.103E-03 0.000E+00 total cpu time spent up to now is 1082.3 secs total energy = -888.05291063 Ry Harris-Foulkes estimate = -888.05525036 Ry estimated scf accuracy < 0.00773112 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 3.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 1105.2 secs total energy = -888.06241814 Ry Harris-Foulkes estimate = -888.05481291 Ry estimated scf accuracy < 0.00691478 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 3.2 negative rho (up, down): 2.291E-02 0.000E+00 total cpu time spent up to now is 1134.2 secs total energy = -888.03537876 Ry Harris-Foulkes estimate = -888.08172200 Ry estimated scf accuracy < 0.03874714 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 3.3 negative rho (up, down): 2.009E-02 0.000E+00 total cpu time spent up to now is 1165.5 secs total energy = -888.06883799 Ry Harris-Foulkes estimate = -888.07361221 Ry estimated scf accuracy < 0.02573916 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 2.0 negative rho (up, down): 2.538E-02 0.000E+00 total cpu time spent up to now is 1185.8 secs total energy = -888.04028565 Ry Harris-Foulkes estimate = -888.06954922 Ry estimated scf accuracy < 0.02161410 Ry iteration # 48 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 3.2 negative rho (up, down): 5.611E-03 0.000E+00 total cpu time spent up to now is 1214.6 secs total energy = -888.04135073 Ry Harris-Foulkes estimate = -888.06110980 Ry estimated scf accuracy < 0.01451501 Ry iteration # 49 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 3.0 negative rho (up, down): 3.281E-03 0.000E+00 total cpu time spent up to now is 1240.6 secs total energy = -888.04783699 Ry Harris-Foulkes estimate = -888.05078536 Ry estimated scf accuracy < 0.00470005 Ry iteration # 50 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 2.8 negative rho (up, down): 5.503E-03 0.000E+00 total cpu time spent up to now is 1264.2 secs total energy = -888.04972773 Ry Harris-Foulkes estimate = -888.04999622 Ry estimated scf accuracy < 0.00327533 Ry iteration # 51 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 2.9 negative rho (up, down): 3.919E-03 0.000E+00 total cpu time spent up to now is 1287.8 secs total energy = -888.05037453 Ry Harris-Foulkes estimate = -888.05187959 Ry estimated scf accuracy < 0.00457988 Ry iteration # 52 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 2.0 negative rho (up, down): 3.476E-03 0.000E+00 total cpu time spent up to now is 1308.7 secs total energy = -888.04940641 Ry Harris-Foulkes estimate = -888.05088598 Ry estimated scf accuracy < 0.00403504 Ry iteration # 53 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 2.2 negative rho (up, down): 6.909E-03 0.000E+00 total cpu time spent up to now is 1330.3 secs total energy = -888.05159336 Ry Harris-Foulkes estimate = -888.05066427 Ry estimated scf accuracy < 0.00380928 Ry iteration # 54 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 3.0 negative rho (up, down): 8.895E-03 0.000E+00 total cpu time spent up to now is 1355.2 secs total energy = -888.03920380 Ry Harris-Foulkes estimate = -888.05530920 Ry estimated scf accuracy < 0.00772215 Ry iteration # 55 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 3.0 negative rho (up, down): 2.776E-03 0.000E+00 total cpu time spent up to now is 1384.7 secs total energy = -888.04591553 Ry Harris-Foulkes estimate = -888.05325010 Ry estimated scf accuracy < 0.00571985 Ry iteration # 56 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 3.0 negative rho (up, down): 1.898E-02 0.000E+00 total cpu time spent up to now is 1410.0 secs total energy = -888.05745138 Ry Harris-Foulkes estimate = -888.05086083 Ry estimated scf accuracy < 0.00387277 Ry iteration # 57 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 3.0 negative rho (up, down): 2.509E-03 0.000E+00 total cpu time spent up to now is 1438.1 secs total energy = -888.02229041 Ry Harris-Foulkes estimate = -888.07119239 Ry estimated scf accuracy < 0.01996514 Ry iteration # 58 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 3.0 negative rho (up, down): 8.933E-03 0.000E+00 total cpu time spent up to now is 1467.1 secs total energy = -888.05141318 Ry Harris-Foulkes estimate = -888.04827613 Ry estimated scf accuracy < 0.00296561 Ry iteration # 59 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 2.0 negative rho (up, down): 2.655E-03 0.000E+00 total cpu time spent up to now is 1490.3 secs total energy = -888.04155922 Ry Harris-Foulkes estimate = -888.05329332 Ry estimated scf accuracy < 0.00559100 Ry iteration # 60 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 3.0 negative rho (up, down): 2.733E-03 0.000E+00 total cpu time spent up to now is 1518.0 secs total energy = -888.05003501 Ry Harris-Foulkes estimate = -888.04965143 Ry estimated scf accuracy < 0.00350977 Ry iteration # 61 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 2.0 negative rho (up, down): 2.477E-03 0.000E+00 total cpu time spent up to now is 1538.2 secs total energy = -888.04920171 Ry Harris-Foulkes estimate = -888.05014407 Ry estimated scf accuracy < 0.00359602 Ry iteration # 62 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 2.0 negative rho (up, down): 3.071E-03 0.000E+00 total cpu time spent up to now is 1558.8 secs total energy = -888.05013328 Ry Harris-Foulkes estimate = -888.04969645 Ry estimated scf accuracy < 0.00339622 Ry iteration # 63 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 2.0 negative rho (up, down): 3.580E-03 0.000E+00 total cpu time spent up to now is 1579.5 secs total energy = -888.04869250 Ry Harris-Foulkes estimate = -888.05058369 Ry estimated scf accuracy < 0.00402188 Ry iteration # 64 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 3.0 negative rho (up, down): 1.853E-03 0.000E+00 total cpu time spent up to now is 1605.2 secs total energy = -888.04678572 Ry Harris-Foulkes estimate = -888.05150536 Ry estimated scf accuracy < 0.00479835 Ry iteration # 65 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 3.0 negative rho (up, down): 1.224E-03 0.000E+00 total cpu time spent up to now is 1629.0 secs total energy = -888.04763405 Ry Harris-Foulkes estimate = -888.04890625 Ry estimated scf accuracy < 0.00294598 Ry iteration # 66 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 2.1 negative rho (up, down): 3.987E-03 0.000E+00 total cpu time spent up to now is 1650.5 secs total energy = -888.05045870 Ry Harris-Foulkes estimate = -888.04907640 Ry estimated scf accuracy < 0.00302276 Ry iteration # 67 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 3.0 negative rho (up, down): 1.175E-02 0.000E+00 total cpu time spent up to now is 1675.7 secs total energy = -888.04689881 Ry Harris-Foulkes estimate = -888.05453277 Ry estimated scf accuracy < 0.00686589 Ry iteration # 68 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 3.0 negative rho (up, down): 4.642E-03 0.000E+00 total cpu time spent up to now is 1703.9 secs total energy = -888.04882680 Ry Harris-Foulkes estimate = -888.05929124 Ry estimated scf accuracy < 0.01046402 Ry iteration # 69 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 3.0 negative rho (up, down): 1.131E-02 0.000E+00 total cpu time spent up to now is 1730.4 secs total energy = -888.04985330 Ry Harris-Foulkes estimate = -888.05325670 Ry estimated scf accuracy < 0.00702622 Ry iteration # 70 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 3.0 negative rho (up, down): 4.986E-05 0.000E+00 total cpu time spent up to now is 1756.6 secs total energy = -888.03500031 Ry Harris-Foulkes estimate = -888.05427866 Ry estimated scf accuracy < 0.00690879 Ry iteration # 71 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 3.0 negative rho (up, down): 9.139E-04 0.000E+00 total cpu time spent up to now is 1785.2 secs total energy = -888.04642613 Ry Harris-Foulkes estimate = -888.04531683 Ry estimated scf accuracy < 0.00070768 Ry iteration # 72 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 3.0 negative rho (up, down): 1.604E-04 0.000E+00 total cpu time spent up to now is 1812.1 secs total energy = -888.04625585 Ry Harris-Foulkes estimate = -888.04792118 Ry estimated scf accuracy < 0.00195673 Ry iteration # 73 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1833.7 secs total energy = -888.04404332 Ry Harris-Foulkes estimate = -888.04671701 Ry estimated scf accuracy < 0.00129406 Ry iteration # 74 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1859.7 secs total energy = -888.04529714 Ry Harris-Foulkes estimate = -888.04564474 Ry estimated scf accuracy < 0.00043698 Ry iteration # 75 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1880.5 secs total energy = -888.04520826 Ry Harris-Foulkes estimate = -888.04541998 Ry estimated scf accuracy < 0.00026018 Ry iteration # 76 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1903.7 secs total energy = -888.04513610 Ry Harris-Foulkes estimate = -888.04535608 Ry estimated scf accuracy < 0.00031774 Ry iteration # 77 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1928.6 secs total energy = -888.04549906 Ry Harris-Foulkes estimate = -888.04546863 Ry estimated scf accuracy < 0.00025050 Ry iteration # 78 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1950.2 secs total energy = -888.04575622 Ry Harris-Foulkes estimate = -888.04562883 Ry estimated scf accuracy < 0.00037964 Ry iteration # 79 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.0 negative rho (up, down): 8.678E-05 0.000E+00 total cpu time spent up to now is 1971.6 secs total energy = -888.04517971 Ry Harris-Foulkes estimate = -888.04593524 Ry estimated scf accuracy < 0.00056789 Ry iteration # 80 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.0 negative rho (up, down): 6.860E-06 0.000E+00 total cpu time spent up to now is 1996.9 secs total energy = -888.04545936 Ry Harris-Foulkes estimate = -888.04569612 Ry estimated scf accuracy < 0.00044696 Ry iteration # 81 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2018.0 secs total energy = -888.04541104 Ry Harris-Foulkes estimate = -888.04555079 Ry estimated scf accuracy < 0.00035924 Ry iteration # 82 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2039.5 secs total energy = -888.04547525 Ry Harris-Foulkes estimate = -888.04549731 Ry estimated scf accuracy < 0.00029286 Ry iteration # 83 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.0 negative rho (up, down): 3.465E-06 0.000E+00 total cpu time spent up to now is 2058.8 secs total energy = -888.04563108 Ry Harris-Foulkes estimate = -888.04548143 Ry estimated scf accuracy < 0.00028027 Ry iteration # 84 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.0 negative rho (up, down): 2.750E-06 0.000E+00 total cpu time spent up to now is 2084.3 secs total energy = -888.04466191 Ry Harris-Foulkes estimate = -888.04617846 Ry estimated scf accuracy < 0.00064072 Ry iteration # 85 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.0 negative rho (up, down): 1.166E-05 0.000E+00 total cpu time spent up to now is 2111.4 secs total energy = -888.04605897 Ry Harris-Foulkes estimate = -888.04591400 Ry estimated scf accuracy < 0.00066782 Ry iteration # 86 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.0 negative rho (up, down): 5.260E-04 0.000E+00 total cpu time spent up to now is 2132.8 secs total energy = -888.04642771 Ry Harris-Foulkes estimate = -888.04618601 Ry estimated scf accuracy < 0.00077790 Ry iteration # 87 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.0 negative rho (up, down): 5.175E-06 0.000E+00 total cpu time spent up to now is 2158.7 secs total energy = -888.04532106 Ry Harris-Foulkes estimate = -888.04712596 Ry estimated scf accuracy < 0.00136346 Ry iteration # 88 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2184.9 secs total energy = -888.04540312 Ry Harris-Foulkes estimate = -888.04607643 Ry estimated scf accuracy < 0.00079741 Ry iteration # 89 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2210.4 secs total energy = -888.04556712 Ry Harris-Foulkes estimate = -888.04596326 Ry estimated scf accuracy < 0.00064228 Ry iteration # 90 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.0 negative rho (up, down): 5.664E-05 0.000E+00 total cpu time spent up to now is 2231.9 secs total energy = -888.04543160 Ry Harris-Foulkes estimate = -888.04570050 Ry estimated scf accuracy < 0.00048521 Ry iteration # 91 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2253.8 secs total energy = -888.04504893 Ry Harris-Foulkes estimate = -888.04565210 Ry estimated scf accuracy < 0.00042135 Ry iteration # 92 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.0 negative rho (up, down): 9.999E-06 0.000E+00 total cpu time spent up to now is 2278.3 secs total energy = -888.04571995 Ry Harris-Foulkes estimate = -888.04556172 Ry estimated scf accuracy < 0.00038839 Ry iteration # 93 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.4 negative rho (up, down): 4.012E-05 0.000E+00 total cpu time spent up to now is 2300.9 secs total energy = -888.04577174 Ry Harris-Foulkes estimate = -888.04593108 Ry estimated scf accuracy < 0.00066552 Ry iteration # 94 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.3 negative rho (up, down): 9.151E-04 0.000E+00 total cpu time spent up to now is 2323.2 secs total energy = -888.04624573 Ry Harris-Foulkes estimate = -888.04595110 Ry estimated scf accuracy < 0.00074463 Ry iteration # 95 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.0 negative rho (up, down): 7.196E-05 0.000E+00 total cpu time spent up to now is 2350.8 secs total energy = -888.04491294 Ry Harris-Foulkes estimate = -888.04759415 Ry estimated scf accuracy < 0.00163830 Ry iteration # 96 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2377.9 secs total energy = -888.04492805 Ry Harris-Foulkes estimate = -888.04605976 Ry estimated scf accuracy < 0.00085682 Ry iteration # 97 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2403.3 secs total energy = -888.04570782 Ry Harris-Foulkes estimate = -888.04562848 Ry estimated scf accuracy < 0.00052828 Ry iteration # 98 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2421.7 secs total energy = -888.04550061 Ry Harris-Foulkes estimate = -888.04576213 Ry estimated scf accuracy < 0.00055248 Ry iteration # 99 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.8 total cpu time spent up to now is 2448.6 secs total energy = -888.04575147 Ry Harris-Foulkes estimate = -888.04572569 Ry estimated scf accuracy < 0.00052256 Ry iteration #100 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2468.5 secs total energy = -888.04554777 Ry Harris-Foulkes estimate = -888.04576252 Ry estimated scf accuracy < 0.00053266 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SbClF8.save init_run : 6.92s CPU 7.14s WALL ( 1 calls) electrons : 2436.29s CPU 2457.63s WALL ( 1 calls) Called by init_run: wfcinit : 6.39s CPU 6.50s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 2133.06s CPU 2151.09s WALL ( 100 calls) sum_band : 288.32s CPU 291.57s WALL ( 100 calls) v_of_rho : 0.86s CPU 0.86s WALL ( 101 calls) v_h : 0.07s CPU 0.09s WALL ( 101 calls) v_xc : 0.79s CPU 0.77s WALL ( 101 calls) newd : 12.62s CPU 12.65s WALL ( 101 calls) mix_rho : 0.87s CPU 0.87s WALL ( 100 calls) Called by c_bands: init_us_2 : 2.53s CPU 2.76s WALL ( 5226 calls) cegterg : 2096.15s CPU 2112.93s WALL ( 2600 calls) Called by sum_band: sum_band:bec : 20.05s CPU 19.98s WALL ( 2600 calls) addusdens : 10.39s CPU 10.42s WALL ( 100 calls) Called by *egterg: h_psi : 1251.50s CPU 1266.83s WALL ( 9798 calls) s_psi : 99.47s CPU 99.60s WALL ( 9798 calls) g_psi : 1.58s CPU 1.61s WALL ( 7172 calls) cdiaghg : 520.29s CPU 521.77s WALL ( 9772 calls) cegterg:over : 90.84s CPU 90.89s WALL ( 7172 calls) cegterg:upda : 58.92s CPU 58.74s WALL ( 7172 calls) cegterg:last : 24.91s CPU 24.88s WALL ( 2600 calls) cdiaghg:chol : 19.22s CPU 19.42s WALL ( 9772 calls) cdiaghg:inve : 15.62s CPU 15.56s WALL ( 9772 calls) cdiaghg:para : 34.41s CPU 34.82s WALL ( 19544 calls) Called by h_psi: h_psi:vloc : 1066.14s CPU 1081.28s WALL ( 9798 calls) h_psi:vnl : 183.38s CPU 183.52s WALL ( 9798 calls) add_vuspsi : 88.60s CPU 88.33s WALL ( 9798 calls) General routines calbec : 131.84s CPU 132.50s WALL ( 12398 calls) fft : 2.35s CPU 2.35s WALL ( 3123 calls) ffts : 0.44s CPU 0.45s WALL ( 804 calls) fftw : 1239.23s CPU 1256.77s WALL ( 5189560 calls) interpolate : 1.10s CPU 1.08s WALL ( 804 calls) davcio : 0.01s CPU 0.06s WALL ( 44 calls) Parallel routines fft_scatter : 868.17s CPU 881.23s WALL ( 5193487 calls) PWSCF : 40m45.53s CPU 41m 9.20s WALL This run was terminated on: 10:25:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=