Program PWSCF v.5.4.0 starts on 22Mar2017 at 1:48:18 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 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 60 60 17 1974 1974 297 Max 61 61 18 1976 1976 301 Sum 4343 4343 1231 142179 142179 21533 bravais-lattice index = 14 lattice parameter (alat) = 13.0943 a.u. unit-cell volume = 1470.1722 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 198.00 number of Kohn-Sham states= 238 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.094275 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.581798 celldm(5)= -0.545045 celldm(6)= 0.126843 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.126843 0.991923 0.000000 ) a(3) = ( -0.545045 -0.516837 0.660155 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.127876 0.725517 ) b(2) = ( 0.000000 1.008143 0.789278 ) b(3) = ( 0.000000 0.000000 1.514795 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Cr 14.00 51.99610 Cr( 1.00) P 5.00 30.97380 P( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2524659), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.5049318), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.7573977), wk = 0.0066667 k( 5) = ( 0.0000000 0.2016286 0.1578556), wk = 0.0133333 k( 6) = ( 0.0000000 0.2016286 0.4103215), wk = 0.0133333 k( 7) = ( 0.0000000 0.2016286 0.6627874), wk = 0.0133333 k( 8) = ( 0.0000000 0.2016286 -0.5995421), wk = 0.0133333 k( 9) = ( 0.0000000 0.2016286 -0.3470762), wk = 0.0133333 k( 10) = ( 0.0000000 0.2016286 -0.0946103), wk = 0.0133333 k( 11) = ( 0.0000000 0.4032572 0.3157113), wk = 0.0133333 k( 12) = ( 0.0000000 0.4032572 0.5681772), wk = 0.0133333 k( 13) = ( 0.0000000 0.4032572 0.8206431), wk = 0.0133333 k( 14) = ( 0.0000000 0.4032572 -0.4416864), wk = 0.0133333 k( 15) = ( 0.0000000 0.4032572 -0.1892205), wk = 0.0133333 k( 16) = ( 0.0000000 0.4032572 0.0632454), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0255752 0.1451034), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0255752 0.3975693), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0255752 0.6500353), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0255752 -0.6122943), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0255752 -0.3598284), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0255752 -0.1073625), wk = 0.0133333 k( 23) = ( 0.2000000 0.1760534 0.3029591), wk = 0.0133333 k( 24) = ( 0.2000000 0.1760534 0.5554250), wk = 0.0133333 k( 25) = ( 0.2000000 0.1760534 0.8078909), wk = 0.0133333 k( 26) = ( 0.2000000 0.1760534 -0.4544386), wk = 0.0133333 k( 27) = ( 0.2000000 0.1760534 -0.2019727), wk = 0.0133333 k( 28) = ( 0.2000000 0.1760534 0.0504932), wk = 0.0133333 k( 29) = ( 0.2000000 0.3776820 0.4608147), wk = 0.0133333 k( 30) = ( 0.2000000 0.3776820 0.7132806), wk = 0.0133333 k( 31) = ( 0.2000000 0.3776820 0.9657465), wk = 0.0133333 k( 32) = ( 0.2000000 0.3776820 -0.2965830), wk = 0.0133333 k( 33) = ( 0.2000000 0.3776820 -0.0441171), wk = 0.0133333 k( 34) = ( 0.2000000 0.3776820 0.2083488), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4288325 -0.1706078), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4288325 0.0818581), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4288325 0.3343240), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4288325 -0.9280055), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4288325 -0.6755396), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4288325 -0.4230737), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2272038 -0.0127522), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2272038 0.2397137), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2272038 0.4921796), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2272038 -0.7701499), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2272038 -0.5176840), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2272038 -0.2652181), wk = 0.0133333 k( 47) = ( 0.4000000 -0.0511505 0.2902069), wk = 0.0133333 k( 48) = ( 0.4000000 -0.0511505 0.5426728), wk = 0.0133333 k( 49) = ( 0.4000000 -0.0511505 0.7951387), wk = 0.0133333 k( 50) = ( 0.4000000 -0.0511505 -0.4671908), wk = 0.0133333 k( 51) = ( 0.4000000 -0.0511505 -0.2147249), wk = 0.0133333 k( 52) = ( 0.4000000 -0.0511505 0.0377410), wk = 0.0133333 k( 53) = ( 0.4000000 0.1504781 0.4480625), wk = 0.0133333 k( 54) = ( 0.4000000 0.1504781 0.7005284), wk = 0.0133333 k( 55) = ( 0.4000000 0.1504781 0.9529943), wk = 0.0133333 k( 56) = ( 0.4000000 0.1504781 -0.3093352), wk = 0.0133333 k( 57) = ( 0.4000000 0.1504781 -0.0568693), wk = 0.0133333 k( 58) = ( 0.4000000 0.1504781 0.1955966), wk = 0.0133333 k( 59) = ( 0.4000000 0.3521067 0.6059182), wk = 0.0133333 k( 60) = ( 0.4000000 0.3521067 0.8583841), wk = 0.0133333 k( 61) = ( 0.4000000 0.3521067 1.1108500), wk = 0.0133333 k( 62) = ( 0.4000000 0.3521067 -0.1514795), wk = 0.0133333 k( 63) = ( 0.4000000 0.3521067 0.1009864), wk = 0.0133333 k( 64) = ( 0.4000000 0.3521067 0.3534523), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4544077 -0.0255044), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4544077 0.2269615), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4544077 0.4794274), wk = 0.0133333 k( 68) = ( 0.4000000 -0.4544077 -0.7829021), wk = 0.0133333 k( 69) = ( 0.4000000 -0.4544077 -0.5304362), wk = 0.0133333 k( 70) = ( 0.4000000 -0.4544077 -0.2779703), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2527791 0.1323513), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2527791 0.3848172), wk = 0.0133333 k( 73) = ( 0.4000000 -0.2527791 0.6372831), wk = 0.0133333 k( 74) = ( 0.4000000 -0.2527791 -0.6250465), wk = 0.0133333 k( 75) = ( 0.4000000 -0.2527791 -0.3725806), wk = 0.0133333 k( 76) = ( 0.4000000 -0.2527791 -0.1201147), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0133333 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0133333 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0133333 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0133333 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0133333 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0133333 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0133333 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0133333 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0133333 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0133333 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0133333 k( 17) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 0.0000000 0.1666667), wk = 0.0133333 k( 19) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0133333 k( 20) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0133333 k( 21) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0133333 k( 22) = ( 0.2000000 0.0000000 -0.1666667), wk = 0.0133333 k( 23) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0133333 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0133333 k( 25) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 26) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0133333 k( 27) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0133333 k( 28) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0133333 k( 29) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0133333 k( 31) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0133333 k( 32) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0133333 k( 33) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0133333 k( 34) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2000000 -0.1666667), wk = 0.0133333 k( 47) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0133333 k( 48) = ( 0.4000000 0.0000000 0.1666667), wk = 0.0133333 k( 49) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0133333 k( 50) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0133333 k( 51) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0133333 k( 52) = ( 0.4000000 0.0000000 -0.1666667), wk = 0.0133333 k( 53) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0133333 k( 54) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0133333 k( 55) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0133333 k( 56) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0133333 k( 57) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0133333 k( 58) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0133333 k( 59) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0133333 k( 60) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 61) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 62) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 63) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0133333 k( 64) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0133333 k( 68) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 69) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 70) = ( 0.4000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0133333 k( 73) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0133333 k( 74) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 75) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 76) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0133333 Dense grid: 142179 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.82 Mb ( 502, 238) NL pseudopotentials 2.34 Mb ( 251, 612) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 1975) G-vector shells 0.01 Mb ( 1879) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.29 Mb ( 502, 952) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 4.45 Mb ( 612, 2, 238) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 197.98205, renormalised to 198.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 59.6 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 268.6 secs total energy = -2130.59483596 Ry Harris-Foulkes estimate = -2144.08520456 Ry estimated scf accuracy < 16.51179742 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-03, avg # of iterations = 4.5 total cpu time spent up to now is 548.3 secs total energy = -2118.05998065 Ry Harris-Foulkes estimate = -2163.29164028 Ry estimated scf accuracy < 174.20490453 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-03, avg # of iterations = 4.1 total cpu time spent up to now is 782.6 secs total energy = -2132.16651942 Ry Harris-Foulkes estimate = -2153.81725033 Ry estimated scf accuracy < 142.40433789 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-03, avg # of iterations = 3.0 total cpu time spent up to now is 945.2 secs total energy = -2139.25479463 Ry Harris-Foulkes estimate = -2141.15544119 Ry estimated scf accuracy < 26.66807273 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-03, avg # of iterations = 1.2 total cpu time spent up to now is 1075.1 secs total energy = -2139.97281690 Ry Harris-Foulkes estimate = -2140.13489065 Ry estimated scf accuracy < 1.47340005 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-04, avg # of iterations = 5.2 total cpu time spent up to now is 1322.0 secs total energy = -2140.10146231 Ry Harris-Foulkes estimate = -2140.44646854 Ry estimated scf accuracy < 4.60000977 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1447.4 secs total energy = -2140.22333978 Ry Harris-Foulkes estimate = -2140.28629748 Ry estimated scf accuracy < 0.65261498 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 2.3 total cpu time spent up to now is 1587.0 secs total energy = -2140.17293162 Ry Harris-Foulkes estimate = -2140.33664643 Ry estimated scf accuracy < 2.06640427 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 1.6 total cpu time spent up to now is 1720.3 secs total energy = -2140.24389997 Ry Harris-Foulkes estimate = -2140.26011320 Ry estimated scf accuracy < 0.15859790 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 6.2 total cpu time spent up to now is 1924.5 secs total energy = -2140.22490345 Ry Harris-Foulkes estimate = -2140.29596730 Ry estimated scf accuracy < 1.06731663 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 2.5 total cpu time spent up to now is 2067.2 secs total energy = -2140.24977449 Ry Harris-Foulkes estimate = -2140.26377576 Ry estimated scf accuracy < 0.24207609 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 1.1 total cpu time spent up to now is 2202.6 secs total energy = -2140.25453315 Ry Harris-Foulkes estimate = -2140.26033023 Ry estimated scf accuracy < 0.09881771 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-05, avg # of iterations = 1.1 total cpu time spent up to now is 2341.2 secs total energy = -2140.25155292 Ry Harris-Foulkes estimate = -2140.25935434 Ry estimated scf accuracy < 0.06442708 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 6.8 total cpu time spent up to now is 2556.6 secs total energy = -2140.24785713 Ry Harris-Foulkes estimate = -2140.27022605 Ry estimated scf accuracy < 0.26978666 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 3.1 total cpu time spent up to now is 2720.0 secs total energy = -2140.24576430 Ry Harris-Foulkes estimate = -2140.26439660 Ry estimated scf accuracy < 0.14955386 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 5.7 total cpu time spent up to now is 2952.5 secs total energy = -2140.21311150 Ry Harris-Foulkes estimate = -2140.30566351 Ry estimated scf accuracy < 1.37192286 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 5.6 total cpu time spent up to now is 3157.8 secs total energy = -2140.25620002 Ry Harris-Foulkes estimate = -2140.25933135 Ry estimated scf accuracy < 0.01851580 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-06, avg # of iterations = 5.7 total cpu time spent up to now is 3425.7 secs total energy = -2140.23558502 Ry Harris-Foulkes estimate = -2140.28413053 Ry estimated scf accuracy < 0.79331079 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-06, avg # of iterations = 5.4 total cpu time spent up to now is 3680.1 secs total energy = -2140.25684171 Ry Harris-Foulkes estimate = -2140.25984785 Ry estimated scf accuracy < 0.02613532 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-06, avg # of iterations = 6.9 total cpu time spent up to now is 3903.1 secs total energy = -2140.24591731 Ry Harris-Foulkes estimate = -2140.26977148 Ry estimated scf accuracy < 0.33126823 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-06, avg # of iterations = 5.4 total cpu time spent up to now is 4149.1 secs total energy = -2140.24321116 Ry Harris-Foulkes estimate = -2140.27439049 Ry estimated scf accuracy < 0.46745522 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-06, avg # of iterations = 5.8 total cpu time spent up to now is 4400.6 secs total energy = -2140.25107809 Ry Harris-Foulkes estimate = -2140.26539929 Ry estimated scf accuracy < 0.18326230 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-06, avg # of iterations = 5.6 total cpu time spent up to now is 4664.7 secs total energy = -2140.23775234 Ry Harris-Foulkes estimate = -2140.28089229 Ry estimated scf accuracy < 0.66674265 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-06, avg # of iterations = 5.9 total cpu time spent up to now is 4921.1 secs total energy = -2140.25814160 Ry Harris-Foulkes estimate = -2140.25935021 Ry estimated scf accuracy < 0.01096452 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 3.0 total cpu time spent up to now is 5074.8 secs total energy = -2140.25641044 Ry Harris-Foulkes estimate = -2140.26121988 Ry estimated scf accuracy < 0.06372620 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 3.6 total cpu time spent up to now is 5234.8 secs total energy = -2140.25549082 Ry Harris-Foulkes estimate = -2140.26052750 Ry estimated scf accuracy < 0.04636883 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.5 total cpu time spent up to now is 5501.0 secs total energy = -2140.23710447 Ry Harris-Foulkes estimate = -2140.28227914 Ry estimated scf accuracy < 0.65846173 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.4 total cpu time spent up to now is 5766.9 secs total energy = -2140.25687287 Ry Harris-Foulkes estimate = -2140.25939080 Ry estimated scf accuracy < 0.01489982 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.3 total cpu time spent up to now is 6031.3 secs total energy = -2140.23717753 Ry Harris-Foulkes estimate = -2140.28128192 Ry estimated scf accuracy < 0.69542248 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.5 total cpu time spent up to now is 6304.0 secs total energy = -2140.25695433 Ry Harris-Foulkes estimate = -2140.26074378 Ry estimated scf accuracy < 0.05431654 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 2.9 total cpu time spent up to now is 6454.3 secs total energy = -2140.25730352 Ry Harris-Foulkes estimate = -2140.26007509 Ry estimated scf accuracy < 0.03906249 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 3.7 total cpu time spent up to now is 6626.6 secs total energy = -2140.25673175 Ry Harris-Foulkes estimate = -2140.26105858 Ry estimated scf accuracy < 0.06083130 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 2.1 total cpu time spent up to now is 6772.8 secs total energy = -2140.25659453 Ry Harris-Foulkes estimate = -2140.25948067 Ry estimated scf accuracy < 0.02133316 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.4 total cpu time spent up to now is 7046.2 secs total energy = -2140.23965910 Ry Harris-Foulkes estimate = -2140.27792153 Ry estimated scf accuracy < 0.57159645 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.6 total cpu time spent up to now is 7319.9 secs total energy = -2140.25520595 Ry Harris-Foulkes estimate = -2140.26226156 Ry estimated scf accuracy < 0.09744549 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.1 total cpu time spent up to now is 7535.6 secs total energy = -2140.25437679 Ry Harris-Foulkes estimate = -2140.26341837 Ry estimated scf accuracy < 0.13022183 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 3.7 total cpu time spent up to now is 7702.7 secs total energy = -2140.25614127 Ry Harris-Foulkes estimate = -2140.25938176 Ry estimated scf accuracy < 0.01716171 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.7 total cpu time spent up to now is 7992.1 secs total energy = -2140.22736237 Ry Harris-Foulkes estimate = -2140.29178688 Ry estimated scf accuracy < 1.03952816 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.6 total cpu time spent up to now is 8272.9 secs total energy = -2140.25700144 Ry Harris-Foulkes estimate = -2140.26028618 Ry estimated scf accuracy < 0.04369201 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.3 total cpu time spent up to now is 8511.5 secs total energy = -2140.24997733 Ry Harris-Foulkes estimate = -2140.26700161 Ry estimated scf accuracy < 0.25049845 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.5 total cpu time spent up to now is 8779.0 secs total energy = -2140.24600662 Ry Harris-Foulkes estimate = -2140.27222635 Ry estimated scf accuracy < 0.39598390 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.7 total cpu time spent up to now is 9051.2 secs total energy = -2140.25054523 Ry Harris-Foulkes estimate = -2140.26532759 Ry estimated scf accuracy < 0.19278481 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.8 total cpu time spent up to now is 9347.2 secs total energy = -2140.22723495 Ry Harris-Foulkes estimate = -2140.29077945 Ry estimated scf accuracy < 0.96602766 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.9 total cpu time spent up to now is 9637.1 secs total energy = -2140.25630495 Ry Harris-Foulkes estimate = -2140.26081180 Ry estimated scf accuracy < 0.05416661 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.6 total cpu time spent up to now is 9879.4 secs total energy = -2140.24937069 Ry Harris-Foulkes estimate = -2140.26828426 Ry estimated scf accuracy < 0.27389783 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.4 total cpu time spent up to now is 10134.7 secs total energy = -2140.24788897 Ry Harris-Foulkes estimate = -2140.26409484 Ry estimated scf accuracy < 0.15444797 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.7 total cpu time spent up to now is 10451.6 secs total energy = -2140.19071052 Ry Harris-Foulkes estimate = -2140.33867632 Ry estimated scf accuracy < 2.03101410 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.6 total cpu time spent up to now is 10769.7 secs total energy = -2140.24816758 Ry Harris-Foulkes estimate = -2140.26356163 Ry estimated scf accuracy < 0.15066879 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.4 total cpu time spent up to now is 11090.5 secs total energy = -2140.17275730 Ry Harris-Foulkes estimate = -2140.35039837 Ry estimated scf accuracy < 2.62562342 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.9 total cpu time spent up to now is 11414.5 secs total energy = -2140.22749966 Ry Harris-Foulkes estimate = -2140.29032805 Ry estimated scf accuracy < 0.98066722 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.5 total cpu time spent up to now is 11698.6 secs total energy = -2140.24161483 Ry Harris-Foulkes estimate = -2140.27466063 Ry estimated scf accuracy < 0.46445977 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.7 total cpu time spent up to now is 11994.5 secs total energy = -2140.22857680 Ry Harris-Foulkes estimate = -2140.29027170 Ry estimated scf accuracy < 0.88747637 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.4 total cpu time spent up to now is 12272.2 secs total energy = -2140.23707594 Ry Harris-Foulkes estimate = -2140.26972276 Ry estimated scf accuracy < 0.32756386 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.8 total cpu time spent up to now is 12582.1 secs total energy = -2140.11026629 Ry Harris-Foulkes estimate = -2140.41075469 Ry estimated scf accuracy < 4.20740651 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.0 total cpu time spent up to now is 12898.0 secs total energy = -2140.17635441 Ry Harris-Foulkes estimate = -2140.33133642 Ry estimated scf accuracy < 2.28374787 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.8 total cpu time spent up to now is 13215.7 secs total energy = -2140.09224281 Ry Harris-Foulkes estimate = -2140.43011537 Ry estimated scf accuracy < 5.10413909 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.7 total cpu time spent up to now is 13532.8 secs total energy = -2140.20886154 Ry Harris-Foulkes estimate = -2140.27932660 Ry estimated scf accuracy < 0.56490751 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.4 total cpu time spent up to now is 13857.3 secs total energy = -2139.87850103 Ry Harris-Foulkes estimate = -2140.72534550 Ry estimated scf accuracy < 11.66203406 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.2 total cpu time spent up to now is 14175.2 secs total energy = -2140.22684060 Ry Harris-Foulkes estimate = -2140.28227323 Ry estimated scf accuracy < 0.69218478 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.0 total cpu time spent up to now is 14488.3 secs total energy = -2140.11130066 Ry Harris-Foulkes estimate = -2140.39517944 Ry estimated scf accuracy < 4.11607737 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.9 total cpu time spent up to now is 14812.8 secs total energy = -2140.01005540 Ry Harris-Foulkes estimate = -2140.53260813 Ry estimated scf accuracy < 6.93150587 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.5 total cpu time spent up to now is 15130.1 secs total energy = -2140.00926021 Ry Harris-Foulkes estimate = -2140.45482012 Ry estimated scf accuracy < 5.54518320 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.8 total cpu time spent up to now is 15476.9 secs total energy = -2139.49594432 Ry Harris-Foulkes estimate = -2141.25577150 Ry estimated scf accuracy < 22.71754974 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 13.9 total cpu time spent up to now is 15886.7 secs total energy = -2140.19250607 Ry Harris-Foulkes estimate = -2140.31128183 Ry estimated scf accuracy < 1.52919246 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.1 total cpu time spent up to now is 16212.5 secs total energy = -2140.08544984 Ry Harris-Foulkes estimate = -2140.42815055 Ry estimated scf accuracy < 5.06743254 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.9 total cpu time spent up to now is 16536.5 secs total energy = -2140.04356056 Ry Harris-Foulkes estimate = -2140.38440499 Ry estimated scf accuracy < 3.75844878 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 12.8 total cpu time spent up to now is 16923.2 secs total energy = -2139.51250574 Ry Harris-Foulkes estimate = -2141.33439899 Ry estimated scf accuracy < 19.97309951 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 7.1 total cpu time spent up to now is 17270.0 secs total energy = -2140.02580177 Ry Harris-Foulkes estimate = -2140.31507288 Ry estimated scf accuracy < 1.67716011 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 12.3 total cpu time spent up to now is 17685.9 secs total energy = -2138.83236637 Ry Harris-Foulkes estimate = -2142.39396722 Ry estimated scf accuracy < 39.77166092 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 12.4 total cpu time spent up to now is 18144.6 secs total energy = -2139.66173778 Ry Harris-Foulkes estimate = -2140.98032376 Ry estimated scf accuracy < 17.43072025 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 14.4 total cpu time spent up to now is 18550.8 secs total energy = -2140.00954076 Ry Harris-Foulkes estimate = -2140.48829730 Ry estimated scf accuracy < 5.69589599 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 7.7 total cpu time spent up to now is 18905.3 secs total energy = -2139.65839123 Ry Harris-Foulkes estimate = -2141.00174858 Ry estimated scf accuracy < 17.82760118 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 9.0 total cpu time spent up to now is 19265.3 secs total energy = -2140.06758179 Ry Harris-Foulkes estimate = -2140.32198448 Ry estimated scf accuracy < 1.80087524 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 7.1 total cpu time spent up to now is 19623.8 secs total energy = -2138.81572383 Ry Harris-Foulkes estimate = -2142.01142353 Ry estimated scf accuracy < 38.55916192 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 14.5 total cpu time spent up to now is 20145.7 secs total energy = -2139.45970745 Ry Harris-Foulkes estimate = -2141.17095567 Ry estimated scf accuracy < 22.13337277 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 7.1 total cpu time spent up to now is 20509.3 secs total energy = -2139.15861162 Ry Harris-Foulkes estimate = -2141.64776165 Ry estimated scf accuracy < 32.42255051 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 17.6 total cpu time spent up to now is 20979.0 secs total energy = -2139.91834307 Ry Harris-Foulkes estimate = -2140.34739355 Ry estimated scf accuracy < 2.14109270 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 7.0 total cpu time spent up to now is 21346.4 secs total energy = -2138.06434749 Ry Harris-Foulkes estimate = -2143.48869155 Ry estimated scf accuracy < 60.43738949 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 12.5 total cpu time spent up to now is 21884.7 secs total energy = -2140.16473740 Ry Harris-Foulkes estimate = -2140.35479004 Ry estimated scf accuracy < 2.54412178 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.9 total cpu time spent up to now is 22207.6 secs total energy = -2139.84423573 Ry Harris-Foulkes estimate = -2140.63017242 Ry estimated scf accuracy < 9.82615442 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 7.4 total cpu time spent up to now is 22556.1 secs total energy = -2139.33139373 Ry Harris-Foulkes estimate = -2141.45786164 Ry estimated scf accuracy < 27.37242937 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 10.3 total cpu time spent up to now is 22945.1 secs total energy = -2139.89561312 Ry Harris-Foulkes estimate = -2140.32798419 Ry estimated scf accuracy < 2.02015247 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 7.0 total cpu time spent up to now is 23320.2 secs total energy = -2138.59542149 Ry Harris-Foulkes estimate = -2143.45076933 Ry estimated scf accuracy < 46.58917148 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 15.8 total cpu time spent up to now is 23851.9 secs total energy = -2140.21198878 Ry Harris-Foulkes estimate = -2140.30617880 Ry estimated scf accuracy < 1.28817316 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.1 total cpu time spent up to now is 24178.6 secs total energy = -2139.98014223 Ry Harris-Foulkes estimate = -2140.55133021 Ry estimated scf accuracy < 8.62190704 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 6.5 total cpu time spent up to now is 24506.1 secs total energy = -2139.87841541 Ry Harris-Foulkes estimate = -2140.50927637 Ry estimated scf accuracy < 7.59319524 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 9.6 total cpu time spent up to now is 24898.7 secs total energy = -2139.03170688 Ry Harris-Foulkes estimate = -2141.81691129 Ry estimated scf accuracy < 31.34055996 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 17.7 total cpu time spent up to now is 25416.0 secs total energy = -2140.16292874 Ry Harris-Foulkes estimate = -2140.27684575 Ry estimated scf accuracy < 0.49475683 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 7.0 total cpu time spent up to now is 25774.4 secs total energy = -2139.38107940 Ry Harris-Foulkes estimate = -2141.28284398 Ry estimated scf accuracy < 23.72038907 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 17.8 total cpu time spent up to now is 26270.3 secs total energy = -2139.97200152 Ry Harris-Foulkes estimate = -2140.56708986 Ry estimated scf accuracy < 8.37569654 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.1 total cpu time spent up to now is 26602.6 secs total energy = -2140.07629625 Ry Harris-Foulkes estimate = -2140.37227157 Ry estimated scf accuracy < 3.47702540 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.7 total cpu time spent up to now is 26927.5 secs total energy = -2139.45366688 Ry Harris-Foulkes estimate = -2141.28016553 Ry estimated scf accuracy < 22.45980661 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 12.0 total cpu time spent up to now is 27306.3 secs total energy = -2140.16843545 Ry Harris-Foulkes estimate = -2140.31988993 Ry estimated scf accuracy < 1.48122351 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.7 total cpu time spent up to now is 27612.6 secs total energy = -2139.75609538 Ry Harris-Foulkes estimate = -2140.80746716 Ry estimated scf accuracy < 14.39450053 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 10.5 total cpu time spent up to now is 27954.8 secs total energy = -2139.98375837 Ry Harris-Foulkes estimate = -2140.55133740 Ry estimated scf accuracy < 8.70300379 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 7.1 total cpu time spent up to now is 28256.0 secs total energy = -2140.00721450 Ry Harris-Foulkes estimate = -2140.53298291 Ry estimated scf accuracy < 8.38931912 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.0 total cpu time spent up to now is 28541.9 secs total energy = -2140.11816606 Ry Harris-Foulkes estimate = -2140.26864020 Ry estimated scf accuracy < 0.25473092 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 6.1 total cpu time spent up to now is 28854.8 secs total energy = -2138.82846835 Ry Harris-Foulkes estimate = -2142.02377223 Ry estimated scf accuracy < 40.87258935 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 14.6 total cpu time spent up to now is 29320.0 secs total energy = -2140.21795933 Ry Harris-Foulkes estimate = -2140.29716271 Ry estimated scf accuracy < 1.14124671 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 5.6 total cpu time spent up to now is 29616.6 secs total energy = -2140.15131257 Ry Harris-Foulkes estimate = -2140.36233777 Ry estimated scf accuracy < 3.14119723 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Cr2P.save init_run : 85.90s CPU 58.34s WALL ( 1 calls) electrons : 37171.25s CPU 29557.10s WALL ( 1 calls) Called by init_run: wfcinit : 84.48s CPU 57.45s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 32104.58s CPU 26947.41s WALL ( 100 calls) sum_band : 4991.38s CPU 2565.58s WALL ( 100 calls) v_of_rho : 2.52s CPU 1.37s WALL ( 101 calls) v_h : 0.16s CPU 0.11s WALL ( 101 calls) v_xc : 2.36s CPU 1.26s WALL ( 101 calls) newd : 67.99s CPU 38.70s WALL ( 101 calls) mix_rho : 1.87s CPU 0.97s WALL ( 100 calls) Called by c_bands: init_us_2 : 45.06s CPU 23.75s WALL ( 15276 calls) cegterg : 31379.96s CPU 26572.69s WALL ( 7602 calls) Called by sum_band: sum_band:bec : 210.74s CPU 107.00s WALL ( 7600 calls) addusdens : 6.95s CPU 4.74s WALL ( 100 calls) Called by *egterg: h_psi : 19724.71s CPU 14961.04s WALL ( 58459 calls) s_psi : 905.29s CPU 908.92s WALL ( 58459 calls) g_psi : 15.44s CPU 16.32s WALL ( 50781 calls) cdiaghg : 7565.83s CPU 7588.53s WALL ( 58383 calls) cegterg:over : 1302.44s CPU 1302.20s WALL ( 50781 calls) cegterg:upda : 892.61s CPU 890.82s WALL ( 50781 calls) cegterg:last : 537.02s CPU 536.96s WALL ( 11178 calls) cdiaghg:chol : 367.78s CPU 370.85s WALL ( 58383 calls) cdiaghg:inve : 310.18s CPU 310.84s WALL ( 58383 calls) cdiaghg:para : 627.37s CPU 635.01s WALL ( 116766 calls) Called by h_psi: h_psi:vloc : 17223.46s CPU 12456.23s WALL ( 58459 calls) h_psi:vnl : 2456.62s CPU 2468.68s WALL ( 58459 calls) add_vuspsi : 1276.20s CPU 1289.18s WALL ( 58459 calls) General routines calbec : 1985.13s CPU 1589.62s WALL ( 66059 calls) fft : 5.51s CPU 3.05s WALL ( 1919 calls) fftw : 20433.76s CPU 13940.20s WALL (31186988 calls) davcio : 0.13s CPU 4.91s WALL ( 94 calls) Parallel routines fft_scatter : 10924.08s CPU 8880.09s WALL (31188907 calls) PWSCF : 10h20m CPU 8h13m WALL This run was terminated on: 10: 2: 1 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=