Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:12:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 81 22 3177 3107 456 Max 83 82 23 3182 3129 461 Sum 5943 5879 1635 228885 224611 33027 bravais-lattice index = 14 lattice parameter (alat) = 20.4102 a.u. unit-cell volume = 2323.9937 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 20.410198 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.832570 celldm(5)= 0.832570 celldm(6)= 0.832570 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.832570 0.553920 0.000000 ) a(3) = ( 0.832570 0.251656 0.493454 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.503051 -0.920691 ) b(2) = ( 0.000000 1.805315 -0.920691 ) b(3) = ( 0.000000 0.000000 2.026533 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Na 9.00 22.98980 Na( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.4053066), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.8106131), wk = 0.0160000 k( 4) = ( 0.0000000 0.3610631 -0.1841382), wk = 0.0160000 k( 5) = ( 0.0000000 0.3610631 0.2211684), wk = 0.0160000 k( 6) = ( 0.0000000 0.3610631 0.6264750), wk = 0.0160000 k( 7) = ( 0.0000000 0.3610631 -0.9947513), wk = 0.0160000 k( 8) = ( 0.0000000 0.3610631 -0.5894447), wk = 0.0160000 k( 9) = ( 0.0000000 0.7221262 -0.3682763), wk = 0.0160000 k( 10) = ( 0.0000000 0.7221262 0.0370302), wk = 0.0160000 k( 11) = ( 0.0000000 0.7221262 0.4423368), wk = 0.0160000 k( 12) = ( 0.0000000 0.7221262 -1.1788895), wk = 0.0160000 k( 13) = ( 0.0000000 0.7221262 -0.7735829), wk = 0.0160000 k( 14) = ( 0.2000000 -0.3006103 -0.1841382), wk = 0.0160000 k( 15) = ( 0.2000000 -0.3006103 0.2211684), wk = 0.0160000 k( 16) = ( 0.2000000 -0.3006103 0.6264750), wk = 0.0160000 k( 17) = ( 0.2000000 -0.3006103 -0.9947513), wk = 0.0160000 k( 18) = ( 0.2000000 -0.3006103 -0.5894447), wk = 0.0160000 k( 19) = ( 0.2000000 0.0604528 -0.3682763), wk = 0.0160000 k( 20) = ( 0.2000000 0.0604528 0.0370302), wk = 0.0160000 k( 21) = ( 0.2000000 0.0604528 0.4423368), wk = 0.0160000 k( 22) = ( 0.2000000 0.0604528 -1.1788895), wk = 0.0160000 k( 23) = ( 0.2000000 0.0604528 -0.7735829), wk = 0.0160000 k( 24) = ( 0.2000000 0.4215159 -0.5524145), wk = 0.0160000 k( 25) = ( 0.2000000 0.4215159 -0.1471079), wk = 0.0160000 k( 26) = ( 0.2000000 0.4215159 0.2581986), wk = 0.0160000 k( 27) = ( 0.2000000 0.4215159 -1.3630276), wk = 0.0160000 k( 28) = ( 0.2000000 0.4215159 -0.9577211), wk = 0.0160000 k( 29) = ( 0.2000000 -1.0227364 0.1841382), wk = 0.0160000 k( 30) = ( 0.2000000 -1.0227364 0.5894447), wk = 0.0160000 k( 31) = ( 0.2000000 -1.0227364 0.9947513), wk = 0.0160000 k( 32) = ( 0.2000000 -1.0227364 -0.6264750), wk = 0.0160000 k( 33) = ( 0.2000000 -1.0227364 -0.2211684), wk = 0.0160000 k( 34) = ( 0.2000000 -0.6616734 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.6616734 0.4053066), wk = 0.0160000 k( 36) = ( 0.2000000 -0.6616734 0.8106131), wk = 0.0160000 k( 37) = ( 0.2000000 -0.6616734 -0.8106131), wk = 0.0160000 k( 38) = ( 0.2000000 -0.6616734 -0.4053066), wk = 0.0160000 k( 39) = ( 0.4000000 -0.6012206 -0.3682763), wk = 0.0160000 k( 40) = ( 0.4000000 -0.6012206 0.0370302), wk = 0.0160000 k( 41) = ( 0.4000000 -0.6012206 0.4423368), wk = 0.0160000 k( 42) = ( 0.4000000 -0.6012206 -1.1788895), wk = 0.0160000 k( 43) = ( 0.4000000 -0.6012206 -0.7735829), wk = 0.0160000 k( 44) = ( 0.4000000 -0.2401575 -0.5524145), wk = 0.0160000 k( 45) = ( 0.4000000 -0.2401575 -0.1471079), wk = 0.0160000 k( 46) = ( 0.4000000 -0.2401575 0.2581986), wk = 0.0160000 k( 47) = ( 0.4000000 -0.2401575 -1.3630276), wk = 0.0160000 k( 48) = ( 0.4000000 -0.2401575 -0.9577211), wk = 0.0160000 k( 49) = ( 0.4000000 0.1209056 -0.7365527), wk = 0.0160000 k( 50) = ( 0.4000000 0.1209056 -0.3312461), wk = 0.0160000 k( 51) = ( 0.4000000 0.1209056 0.0740604), wk = 0.0160000 k( 52) = ( 0.4000000 0.1209056 -1.5471658), wk = 0.0160000 k( 53) = ( 0.4000000 0.1209056 -1.1418593), wk = 0.0160000 k( 54) = ( 0.4000000 -1.3233467 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -1.3233467 0.4053066), wk = 0.0160000 k( 56) = ( 0.4000000 -1.3233467 0.8106131), wk = 0.0160000 k( 57) = ( 0.4000000 -1.3233467 -0.8106131), wk = 0.0160000 k( 58) = ( 0.4000000 -1.3233467 -0.4053066), wk = 0.0160000 k( 59) = ( 0.4000000 -0.9622837 -0.1841382), wk = 0.0160000 k( 60) = ( 0.4000000 -0.9622837 0.2211684), wk = 0.0160000 k( 61) = ( 0.4000000 -0.9622837 0.6264750), wk = 0.0160000 k( 62) = ( 0.4000000 -0.9622837 -0.9947513), wk = 0.0160000 k( 63) = ( 0.4000000 -0.9622837 -0.5894447), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 228885 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 224611 G-vectors FFT dimensions: ( 120, 120, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.43 Mb ( 788, 202) NL pseudopotentials 3.08 Mb ( 394, 512) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.02 Mb ( 3178) G-vector shells 0.02 Mb ( 2823) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.72 Mb ( 788, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.16 Mb ( 512, 2, 202) Arrays for rho mixing 3.52 Mb ( 28800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 167.83362, renormalised to 168.00000 Starting wfc are 196 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 50.3 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 227.9 secs total energy = -1342.36445780 Ry Harris-Foulkes estimate = -1349.53973011 Ry estimated scf accuracy < 8.55116813 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-03, avg # of iterations = 4.1 total cpu time spent up to now is 446.2 secs total energy = -1327.30602963 Ry Harris-Foulkes estimate = -1374.27900030 Ry estimated scf accuracy < 269.35764230 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-03, avg # of iterations = 9.9 total cpu time spent up to now is 719.0 secs total energy = -1344.41240129 Ry Harris-Foulkes estimate = -1351.86147636 Ry estimated scf accuracy < 32.37424633 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-03, avg # of iterations = 2.2 total cpu time spent up to now is 868.4 secs total energy = -1349.07262410 Ry Harris-Foulkes estimate = -1349.04555183 Ry estimated scf accuracy < 21.36738822 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1000.6 secs total energy = -1348.52586057 Ry Harris-Foulkes estimate = -1349.07967400 Ry estimated scf accuracy < 21.46128814 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1131.4 secs total energy = -1348.26940635 Ry Harris-Foulkes estimate = -1348.66827451 Ry estimated scf accuracy < 6.21668100 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 3.7 total cpu time spent up to now is 1281.5 secs total energy = -1348.37745822 Ry Harris-Foulkes estimate = -1348.56667610 Ry estimated scf accuracy < 4.39532745 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.4 total cpu time spent up to now is 1413.7 secs total energy = -1348.25636128 Ry Harris-Foulkes estimate = -1348.47260198 Ry estimated scf accuracy < 5.07271763 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1544.2 secs total energy = -1348.53789778 Ry Harris-Foulkes estimate = -1348.58116282 Ry estimated scf accuracy < 5.07957097 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1673.9 secs total energy = -1348.49703252 Ry Harris-Foulkes estimate = -1348.54709931 Ry estimated scf accuracy < 4.95319116 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1806.1 secs total energy = -1348.50079036 Ry Harris-Foulkes estimate = -1348.50164887 Ry estimated scf accuracy < 4.76676336 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1937.0 secs total energy = -1348.50484330 Ry Harris-Foulkes estimate = -1348.50285084 Ry estimated scf accuracy < 4.78416260 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2066.5 secs total energy = -1348.36693572 Ry Harris-Foulkes estimate = -1348.50611493 Ry estimated scf accuracy < 4.87190106 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2197.7 secs total energy = -1348.44966878 Ry Harris-Foulkes estimate = -1348.45779555 Ry estimated scf accuracy < 4.71334838 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2327.5 secs total energy = -1348.42296421 Ry Harris-Foulkes estimate = -1348.45058626 Ry estimated scf accuracy < 4.68227187 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2458.8 secs total energy = -1348.41450240 Ry Harris-Foulkes estimate = -1348.43032769 Ry estimated scf accuracy < 2.86474922 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2588.8 secs total energy = -1348.41633228 Ry Harris-Foulkes estimate = -1348.42142959 Ry estimated scf accuracy < 0.08983551 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-05, avg # of iterations = 5.3 total cpu time spent up to now is 2741.9 secs total energy = -1348.41623625 Ry Harris-Foulkes estimate = -1348.42862793 Ry estimated scf accuracy < 3.33020347 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-05, avg # of iterations = 1.3 total cpu time spent up to now is 2872.5 secs total energy = -1348.41676900 Ry Harris-Foulkes estimate = -1348.42449386 Ry estimated scf accuracy < 0.10884435 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-05, avg # of iterations = 1.0 total cpu time spent up to now is 3005.0 secs total energy = -1348.41954226 Ry Harris-Foulkes estimate = -1348.42024929 Ry estimated scf accuracy < 0.00830938 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-06, avg # of iterations = 5.1 total cpu time spent up to now is 3156.9 secs total energy = -1348.41975902 Ry Harris-Foulkes estimate = -1348.42005114 Ry estimated scf accuracy < 0.01456601 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3289.3 secs total energy = -1348.41970289 Ry Harris-Foulkes estimate = -1348.42025786 Ry estimated scf accuracy < 0.00867148 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3420.4 secs total energy = -1348.41991471 Ry Harris-Foulkes estimate = -1348.41998402 Ry estimated scf accuracy < 0.00269665 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 1.3 total cpu time spent up to now is 3552.8 secs total energy = -1348.41993582 Ry Harris-Foulkes estimate = -1348.41997857 Ry estimated scf accuracy < 0.00548708 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3684.5 secs total energy = -1348.41994717 Ry Harris-Foulkes estimate = -1348.41996939 Ry estimated scf accuracy < 0.00034865 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3815.4 secs total energy = -1348.41995795 Ry Harris-Foulkes estimate = -1348.41996224 Ry estimated scf accuracy < 0.00008420 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-08, avg # of iterations = 1.3 total cpu time spent up to now is 3949.2 secs total energy = -1348.41995340 Ry Harris-Foulkes estimate = -1348.41996727 Ry estimated scf accuracy < 0.00037858 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4079.9 secs total energy = -1348.41995903 Ry Harris-Foulkes estimate = -1348.41996113 Ry estimated scf accuracy < 0.00012133 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4212.3 secs total energy = -1348.41995833 Ry Harris-Foulkes estimate = -1348.41996134 Ry estimated scf accuracy < 0.00015782 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4343.0 secs total energy = -1348.41995664 Ry Harris-Foulkes estimate = -1348.41996449 Ry estimated scf accuracy < 0.00038175 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4475.7 secs total energy = -1348.41995971 Ry Harris-Foulkes estimate = -1348.41996071 Ry estimated scf accuracy < 0.00004587 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4607.3 secs total energy = -1348.41995828 Ry Harris-Foulkes estimate = -1348.41996257 Ry estimated scf accuracy < 0.00007848 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4738.3 secs total energy = -1348.41996033 Ry Harris-Foulkes estimate = -1348.41996046 Ry estimated scf accuracy < 0.00000211 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 1.8 total cpu time spent up to now is 4875.0 secs total energy = -1348.41996023 Ry Harris-Foulkes estimate = -1348.41996046 Ry estimated scf accuracy < 0.00000330 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5006.0 secs total energy = -1348.41995939 Ry Harris-Foulkes estimate = -1348.41996127 Ry estimated scf accuracy < 0.00020277 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5137.6 secs total energy = -1348.41996010 Ry Harris-Foulkes estimate = -1348.41996072 Ry estimated scf accuracy < 0.00003198 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5268.9 secs total energy = -1348.41996034 Ry Harris-Foulkes estimate = -1348.41996047 Ry estimated scf accuracy < 0.00000170 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5401.5 secs total energy = -1348.41996013 Ry Harris-Foulkes estimate = -1348.41996059 Ry estimated scf accuracy < 0.00002676 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5532.7 secs total energy = -1348.41996003 Ry Harris-Foulkes estimate = -1348.41996077 Ry estimated scf accuracy < 0.00008146 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5663.5 secs total energy = -1348.41996037 Ry Harris-Foulkes estimate = -1348.41996045 Ry estimated scf accuracy < 0.00000367 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5795.6 secs total energy = -1348.41996030 Ry Harris-Foulkes estimate = -1348.41996053 Ry estimated scf accuracy < 0.00000707 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5926.8 secs total energy = -1348.41996038 Ry Harris-Foulkes estimate = -1348.41996043 Ry estimated scf accuracy < 0.00000092 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6059.0 secs total energy = -1348.41996025 Ry Harris-Foulkes estimate = -1348.41996055 Ry estimated scf accuracy < 0.00001306 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6190.1 secs total energy = -1348.41996017 Ry Harris-Foulkes estimate = -1348.41996066 Ry estimated scf accuracy < 0.00000790 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6322.8 secs total energy = -1348.41996032 Ry Harris-Foulkes estimate = -1348.41996048 Ry estimated scf accuracy < 0.00001474 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6454.1 secs total energy = -1348.41996033 Ry Harris-Foulkes estimate = -1348.41996048 Ry estimated scf accuracy < 0.00000877 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6586.9 secs total energy = -1348.41996033 Ry Harris-Foulkes estimate = -1348.41996050 Ry estimated scf accuracy < 0.00000258 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6718.2 secs total energy = -1348.41996036 Ry Harris-Foulkes estimate = -1348.41996045 Ry estimated scf accuracy < 0.00000477 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6849.8 secs total energy = -1348.41996030 Ry Harris-Foulkes estimate = -1348.41996047 Ry estimated scf accuracy < 0.00001301 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6981.5 secs total energy = -1348.41996024 Ry Harris-Foulkes estimate = -1348.41996061 Ry estimated scf accuracy < 0.00002740 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 7112.3 secs total energy = -1348.41996034 Ry Harris-Foulkes estimate = -1348.41996046 Ry estimated scf accuracy < 0.00000311 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 7244.8 secs total energy = -1348.41996021 Ry Harris-Foulkes estimate = -1348.41996063 Ry estimated scf accuracy < 0.00000747 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 7375.9 secs total energy = -1348.41996037 Ry Harris-Foulkes estimate = -1348.41996046 Ry estimated scf accuracy < 0.00000366 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 7508.9 secs total energy = -1348.41996037 Ry Harris-Foulkes estimate = -1348.41996043 Ry estimated scf accuracy < 0.00000075 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 7640.4 secs total energy = -1348.41996018 Ry Harris-Foulkes estimate = -1348.41996060 Ry estimated scf accuracy < 0.00004007 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 7772.6 secs total energy = -1348.41996031 Ry Harris-Foulkes estimate = -1348.41996051 Ry estimated scf accuracy < 0.00001282 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 7904.2 secs total energy = -1348.41996036 Ry Harris-Foulkes estimate = -1348.41996046 Ry estimated scf accuracy < 0.00000129 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 8035.5 secs total energy = -1348.41996014 Ry Harris-Foulkes estimate = -1348.41996060 Ry estimated scf accuracy < 0.00002793 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 8167.5 secs total energy = -1348.41996014 Ry Harris-Foulkes estimate = -1348.41996066 Ry estimated scf accuracy < 0.00005564 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 8298.4 secs total energy = -1348.41996037 Ry Harris-Foulkes estimate = -1348.41996045 Ry estimated scf accuracy < 0.00000473 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 8430.4 secs total energy = -1348.41996032 Ry Harris-Foulkes estimate = -1348.41996051 Ry estimated scf accuracy < 0.00000445 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 8561.3 secs total energy = -1348.41996039 Ry Harris-Foulkes estimate = -1348.41996043 Ry estimated scf accuracy < 0.00000073 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 8693.5 secs total energy = -1348.41996029 Ry Harris-Foulkes estimate = -1348.41996052 Ry estimated scf accuracy < 0.00001035 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 8824.8 secs total energy = -1348.41996021 Ry Harris-Foulkes estimate = -1348.41996062 Ry estimated scf accuracy < 0.00000593 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 8955.9 secs total energy = -1348.41996031 Ry Harris-Foulkes estimate = -1348.41996049 Ry estimated scf accuracy < 0.00001669 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 9087.8 secs total energy = -1348.41996033 Ry Harris-Foulkes estimate = -1348.41996049 Ry estimated scf accuracy < 0.00000988 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 9218.7 secs total energy = -1348.41996030 Ry Harris-Foulkes estimate = -1348.41996053 Ry estimated scf accuracy < 0.00000339 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 9350.6 secs total energy = -1348.41996035 Ry Harris-Foulkes estimate = -1348.41996046 Ry estimated scf accuracy < 0.00000595 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 9482.3 secs total energy = -1348.41996032 Ry Harris-Foulkes estimate = -1348.41996046 Ry estimated scf accuracy < 0.00001082 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 9614.9 secs total energy = -1348.41996024 Ry Harris-Foulkes estimate = -1348.41996060 Ry estimated scf accuracy < 0.00002914 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 9745.9 secs total energy = -1348.41996034 Ry Harris-Foulkes estimate = -1348.41996045 Ry estimated scf accuracy < 0.00000210 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 9878.6 secs total energy = -1348.41996018 Ry Harris-Foulkes estimate = -1348.41996066 Ry estimated scf accuracy < 0.00000724 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 10010.0 secs total energy = -1348.41996033 Ry Harris-Foulkes estimate = -1348.41996050 Ry estimated scf accuracy < 0.00000739 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 10140.8 secs total energy = -1348.41996037 Ry Harris-Foulkes estimate = -1348.41996044 Ry estimated scf accuracy < 0.00000080 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 10273.4 secs total energy = -1348.41996021 Ry Harris-Foulkes estimate = -1348.41996057 Ry estimated scf accuracy < 0.00003155 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 10404.1 secs total energy = -1348.41996030 Ry Harris-Foulkes estimate = -1348.41996052 Ry estimated scf accuracy < 0.00001535 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 10536.3 secs total energy = -1348.41996036 Ry Harris-Foulkes estimate = -1348.41996045 Ry estimated scf accuracy < 0.00000121 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 10667.1 secs total energy = -1348.41996011 Ry Harris-Foulkes estimate = -1348.41996061 Ry estimated scf accuracy < 0.00003036 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 10799.8 secs total energy = -1348.41996001 Ry Harris-Foulkes estimate = -1348.41996077 Ry estimated scf accuracy < 0.00008116 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 10930.6 secs total energy = -1348.41996034 Ry Harris-Foulkes estimate = -1348.41996047 Ry estimated scf accuracy < 0.00000845 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 11061.8 secs total energy = -1348.41996026 Ry Harris-Foulkes estimate = -1348.41996057 Ry estimated scf accuracy < 0.00000529 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 11193.8 secs total energy = -1348.41996038 Ry Harris-Foulkes estimate = -1348.41996044 Ry estimated scf accuracy < 0.00000072 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 11324.6 secs total energy = -1348.41996031 Ry Harris-Foulkes estimate = -1348.41996049 Ry estimated scf accuracy < 0.00000810 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 11456.5 secs total energy = -1348.41996020 Ry Harris-Foulkes estimate = -1348.41996063 Ry estimated scf accuracy < 0.00000627 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 11587.8 secs total energy = -1348.41996026 Ry Harris-Foulkes estimate = -1348.41996053 Ry estimated scf accuracy < 0.00002444 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 11720.8 secs total energy = -1348.41996029 Ry Harris-Foulkes estimate = -1348.41996051 Ry estimated scf accuracy < 0.00001334 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 11851.7 secs total energy = -1348.41996023 Ry Harris-Foulkes estimate = -1348.41996060 Ry estimated scf accuracy < 0.00000543 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 11984.1 secs total energy = -1348.41996032 Ry Harris-Foulkes estimate = -1348.41996049 Ry estimated scf accuracy < 0.00001050 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 12115.9 secs total energy = -1348.41996030 Ry Harris-Foulkes estimate = -1348.41996047 Ry estimated scf accuracy < 0.00001239 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 12246.7 secs total energy = -1348.41996021 Ry Harris-Foulkes estimate = -1348.41996063 Ry estimated scf accuracy < 0.00003810 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 12378.5 secs total energy = -1348.41996034 Ry Harris-Foulkes estimate = -1348.41996045 Ry estimated scf accuracy < 0.00000144 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 12509.3 secs total energy = -1348.41996011 Ry Harris-Foulkes estimate = -1348.41996071 Ry estimated scf accuracy < 0.00000862 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 12641.6 secs total energy = -1348.41996024 Ry Harris-Foulkes estimate = -1348.41996059 Ry estimated scf accuracy < 0.00001396 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 12772.8 secs total energy = -1348.41996036 Ry Harris-Foulkes estimate = -1348.41996045 Ry estimated scf accuracy < 0.00000121 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 12905.9 secs total energy = -1348.41996019 Ry Harris-Foulkes estimate = -1348.41996058 Ry estimated scf accuracy < 0.00003239 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 13036.7 secs total energy = -1348.41996027 Ry Harris-Foulkes estimate = -1348.41996056 Ry estimated scf accuracy < 0.00002221 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 13168.9 secs total energy = -1348.41996036 Ry Harris-Foulkes estimate = -1348.41996045 Ry estimated scf accuracy < 0.00000124 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 13300.2 secs total energy = -1348.41996009 Ry Harris-Foulkes estimate = -1348.41996060 Ry estimated scf accuracy < 0.00003117 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 13431.3 secs total energy = -1348.41995990 Ry Harris-Foulkes estimate = -1348.41996087 Ry estimated scf accuracy < 0.00010118 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 13563.4 secs total energy = -1348.41996030 Ry Harris-Foulkes estimate = -1348.41996050 Ry estimated scf accuracy < 0.00001361 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Cs2NaMnF6.save init_run : 76.85s CPU 49.06s WALL ( 1 calls) electrons : 20983.11s CPU 13513.32s WALL ( 1 calls) Called by init_run: wfcinit : 73.74s CPU 46.94s WALL ( 1 calls) potinit : 0.41s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 14807.05s CPU 10331.44s WALL ( 100 calls) sum_band : 6057.38s CPU 3100.56s WALL ( 100 calls) v_of_rho : 6.94s CPU 3.57s WALL ( 101 calls) v_h : 0.73s CPU 0.38s WALL ( 101 calls) v_xc : 6.21s CPU 3.18s WALL ( 101 calls) newd : 99.76s CPU 69.62s WALL ( 101 calls) mix_rho : 5.79s CPU 3.03s WALL ( 100 calls) Called by c_bands: init_us_2 : 54.53s CPU 28.43s WALL ( 12663 calls) cegterg : 13931.29s CPU 9879.11s WALL ( 6300 calls) Called by sum_band: sum_band:bec : 54.05s CPU 27.50s WALL ( 6300 calls) addusdens : 6.02s CPU 4.37s WALL ( 100 calls) Called by *egterg: h_psi : 11941.33s CPU 7960.03s WALL ( 14659 calls) s_psi : 435.71s CPU 434.46s WALL ( 14659 calls) g_psi : 7.27s CPU 7.50s WALL ( 8296 calls) cdiaghg : 615.05s CPU 617.13s WALL ( 14596 calls) cegterg:over : 293.96s CPU 293.13s WALL ( 8296 calls) cegterg:upda : 186.11s CPU 186.42s WALL ( 8296 calls) cegterg:last : 131.54s CPU 131.19s WALL ( 6300 calls) cdiaghg:chol : 28.50s CPU 29.80s WALL ( 14596 calls) cdiaghg:inve : 22.40s CPU 22.99s WALL ( 14596 calls) cdiaghg:para : 46.28s CPU 46.65s WALL ( 29192 calls) Called by h_psi: h_psi:vloc : 10852.76s CPU 6885.97s WALL ( 14659 calls) h_psi:vnl : 1042.13s CPU 1041.64s WALL ( 14659 calls) add_vuspsi : 539.53s CPU 539.46s WALL ( 14659 calls) General routines calbec : 1161.44s CPU 838.07s WALL ( 20959 calls) fft : 15.06s CPU 7.94s WALL ( 3123 calls) ffts : 3.97s CPU 2.04s WALL ( 804 calls) fftw : 15073.07s CPU 8896.00s WALL (12965960 calls) interpolate : 6.86s CPU 3.51s WALL ( 804 calls) davcio : 0.15s CPU 2.53s WALL ( 81 calls) Parallel routines fft_scatter : 5379.23s CPU 3840.14s WALL (12969887 calls) PWSCF : 5h51m CPU 3h46m WALL This run was terminated on: 6:58:36 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=