Program PWSCF v.5.4.0 starts on 20Mar2017 at 23: 8:20 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 38 37 10 2103 2063 302 Max 39 38 11 2111 2084 309 Sum 2737 2709 753 151835 149019 21945 bravais-lattice index = 14 lattice parameter (alat) = 10.3812 a.u. unit-cell volume = 1541.6232 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 150.00 number of Kohn-Sham states= 180 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)= 10.381210 celldm(2)= 0.984382 celldm(3)= 1.709865 celldm(4)= 0.574264 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.984382 0.000000 ) a(3) = ( 0.000000 0.981914 1.399816 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.015866 -0.712589 ) b(3) = ( 0.000000 0.000000 0.714380 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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) O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4909570 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6999079 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4909570 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6999079 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2381266), wk = 0.0333333 k( 3) = ( 0.0000000 0.2031733 -0.1425178), wk = 0.0333333 k( 4) = ( 0.0000000 0.2031733 0.0956088), wk = 0.0333333 k( 5) = ( 0.0000000 0.2031733 -0.3806444), wk = 0.0333333 k( 6) = ( 0.0000000 0.4063465 -0.2850356), wk = 0.0333333 k( 7) = ( 0.0000000 0.4063465 -0.0469090), wk = 0.0333333 k( 8) = ( 0.0000000 0.4063465 -0.5231622), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2381266), wk = 0.0666667 k( 11) = ( 0.2500000 0.2031733 -0.1425178), wk = 0.0666667 k( 12) = ( 0.2500000 0.2031733 0.0956088), wk = 0.0666667 k( 13) = ( 0.2500000 0.2031733 -0.3806444), wk = 0.0666667 k( 14) = ( 0.2500000 0.4063465 -0.2850356), wk = 0.0666667 k( 15) = ( 0.2500000 0.4063465 -0.0469090), wk = 0.0666667 k( 16) = ( 0.2500000 0.4063465 -0.5231622), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2381266), wk = 0.0333333 k( 19) = ( -0.5000000 0.2031733 -0.1425178), wk = 0.0333333 k( 20) = ( -0.5000000 0.2031733 0.0956088), wk = 0.0333333 k( 21) = ( -0.5000000 0.2031733 -0.3806444), wk = 0.0333333 k( 22) = ( -0.5000000 0.4063465 -0.2850356), wk = 0.0333333 k( 23) = ( -0.5000000 0.4063465 -0.0469090), wk = 0.0333333 k( 24) = ( -0.5000000 0.4063465 -0.5231622), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0666667 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0666667 k( 14) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0666667 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 Dense grid: 151835 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 149019 G-vectors FFT dimensions: ( 60, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.51 Mb ( 550, 180) NL pseudopotentials 1.85 Mb ( 275, 440) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2110) G-vector shells 0.02 Mb ( 2069) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.04 Mb ( 550, 720) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 2.42 Mb ( 440, 2, 180) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 149.97657, renormalised to 150.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 20.5 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 86.5 secs total energy = -1060.91086700 Ry Harris-Foulkes estimate = -1075.41480171 Ry estimated scf accuracy < 17.42194472 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 176.3 secs total energy = -1061.19077113 Ry Harris-Foulkes estimate = -1104.40220867 Ry estimated scf accuracy < 140.30923088 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 244.5 secs total energy = -1072.63744320 Ry Harris-Foulkes estimate = -1073.09818611 Ry estimated scf accuracy < 1.19923656 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-04, avg # of iterations = 4.3 total cpu time spent up to now is 302.2 secs total energy = -1072.77792669 Ry Harris-Foulkes estimate = -1072.84620516 Ry estimated scf accuracy < 0.30290351 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 8.0 negative rho (up, down): 3.365E-04 0.000E+00 total cpu time spent up to now is 398.2 secs total energy = -1072.91483795 Ry Harris-Foulkes estimate = -1072.94872570 Ry estimated scf accuracy < 0.16682302 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.11E-04, avg # of iterations = 2.2 negative rho (up, down): 1.134E-02 0.000E+00 total cpu time spent up to now is 444.0 secs total energy = -1072.91773887 Ry Harris-Foulkes estimate = -1072.93590304 Ry estimated scf accuracy < 0.05613479 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-05, avg # of iterations = 7.1 negative rho (up, down): 3.125E-02 0.000E+00 total cpu time spent up to now is 522.8 secs total energy = -1072.93833897 Ry Harris-Foulkes estimate = -1072.93664979 Ry estimated scf accuracy < 0.03639021 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 2.2 negative rho (up, down): 3.041E-02 0.000E+00 total cpu time spent up to now is 572.3 secs total energy = -1072.94440975 Ry Harris-Foulkes estimate = -1072.94485112 Ry estimated scf accuracy < 0.01730268 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 1.0 negative rho (up, down): 6.238E-03 0.000E+00 total cpu time spent up to now is 613.5 secs total energy = -1072.92302442 Ry Harris-Foulkes estimate = -1072.94454504 Ry estimated scf accuracy < 0.01722337 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 2.8 negative rho (up, down): 3.765E-03 0.000E+00 total cpu time spent up to now is 667.6 secs total energy = -1072.92711768 Ry Harris-Foulkes estimate = -1072.93147848 Ry estimated scf accuracy < 0.00438265 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 8.1 negative rho (up, down): 4.626E-03 0.000E+00 total cpu time spent up to now is 765.1 secs total energy = -1072.93122195 Ry Harris-Foulkes estimate = -1072.93079271 Ry estimated scf accuracy < 0.00464067 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 2.0 negative rho (up, down): 8.613E-04 0.000E+00 total cpu time spent up to now is 810.9 secs total energy = -1072.92659781 Ry Harris-Foulkes estimate = -1072.93146591 Ry estimated scf accuracy < 0.00431214 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 2.0 negative rho (up, down): 5.734E-06 0.000E+00 total cpu time spent up to now is 862.2 secs total energy = -1072.92619027 Ry Harris-Foulkes estimate = -1072.92857740 Ry estimated scf accuracy < 0.00371176 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 2.0 total cpu time spent up to now is 909.8 secs total energy = -1072.92685213 Ry Harris-Foulkes estimate = -1072.92734395 Ry estimated scf accuracy < 0.00304543 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 949.1 secs total energy = -1072.92640982 Ry Harris-Foulkes estimate = -1072.92697006 Ry estimated scf accuracy < 0.00276364 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 2.0 total cpu time spent up to now is 990.1 secs total energy = -1072.92512491 Ry Harris-Foulkes estimate = -1072.92652087 Ry estimated scf accuracy < 0.00153758 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 5.5 total cpu time spent up to now is 1074.8 secs total energy = -1072.92637590 Ry Harris-Foulkes estimate = -1072.92616300 Ry estimated scf accuracy < 0.00043335 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 2.8 negative rho (up, down): 3.074E-04 0.000E+00 total cpu time spent up to now is 1131.2 secs total energy = -1072.92708587 Ry Harris-Foulkes estimate = -1072.92657993 Ry estimated scf accuracy < 0.00053893 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 2.5 negative rho (up, down): 2.957E-05 0.000E+00 total cpu time spent up to now is 1184.6 secs total energy = -1072.92641818 Ry Harris-Foulkes estimate = -1072.92741579 Ry estimated scf accuracy < 0.00082495 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1236.2 secs total energy = -1072.92531287 Ry Harris-Foulkes estimate = -1072.92672851 Ry estimated scf accuracy < 0.00080262 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1292.4 secs total energy = -1072.92583208 Ry Harris-Foulkes estimate = -1072.92631211 Ry estimated scf accuracy < 0.00023397 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1342.9 secs total energy = -1072.92579937 Ry Harris-Foulkes estimate = -1072.92599316 Ry estimated scf accuracy < 0.00012527 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1395.3 secs total energy = -1072.92580724 Ry Harris-Foulkes estimate = -1072.92587735 Ry estimated scf accuracy < 0.00007634 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 2.7 total cpu time spent up to now is 1448.7 secs total energy = -1072.92590702 Ry Harris-Foulkes estimate = -1072.92588124 Ry estimated scf accuracy < 0.00003316 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1497.2 secs total energy = -1072.92587146 Ry Harris-Foulkes estimate = -1072.92591354 Ry estimated scf accuracy < 0.00004247 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 2.1 total cpu time spent up to now is 1546.2 secs total energy = -1072.92574517 Ry Harris-Foulkes estimate = -1072.92588202 Ry estimated scf accuracy < 0.00005318 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1602.0 secs total energy = -1072.92582112 Ry Harris-Foulkes estimate = -1072.92582340 Ry estimated scf accuracy < 0.00000630 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1652.7 secs total energy = -1072.92582558 Ry Harris-Foulkes estimate = -1072.92582380 Ry estimated scf accuracy < 0.00000286 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.8 total cpu time spent up to now is 1706.9 secs total energy = -1072.92582462 Ry Harris-Foulkes estimate = -1072.92582896 Ry estimated scf accuracy < 0.00000452 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1753.1 secs total energy = -1072.92581926 Ry Harris-Foulkes estimate = -1072.92582551 Ry estimated scf accuracy < 0.00000451 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1807.6 secs total energy = -1072.92582850 Ry Harris-Foulkes estimate = -1072.92582809 Ry estimated scf accuracy < 0.00000647 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1850.6 secs total energy = -1072.92582030 Ry Harris-Foulkes estimate = -1072.92582985 Ry estimated scf accuracy < 0.00000518 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1896.6 secs total energy = -1072.92581823 Ry Harris-Foulkes estimate = -1072.92582359 Ry estimated scf accuracy < 0.00000359 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.1 total cpu time spent up to now is 1947.3 secs total energy = -1072.92582177 Ry Harris-Foulkes estimate = -1072.92582170 Ry estimated scf accuracy < 0.00000158 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1996.5 secs total energy = -1072.92582196 Ry Harris-Foulkes estimate = -1072.92582218 Ry estimated scf accuracy < 0.00000140 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-10, avg # of iterations = 1.3 total cpu time spent up to now is 2038.5 secs total energy = -1072.92582099 Ry Harris-Foulkes estimate = -1072.92582198 Ry estimated scf accuracy < 0.00000133 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2084.2 secs total energy = -1072.92582071 Ry Harris-Foulkes estimate = -1072.92582124 Ry estimated scf accuracy < 0.00000108 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 2.9 total cpu time spent up to now is 2137.6 secs total energy = -1072.92582220 Ry Harris-Foulkes estimate = -1072.92582180 Ry estimated scf accuracy < 0.00000167 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2186.2 secs total energy = -1072.92582061 Ry Harris-Foulkes estimate = -1072.92582245 Ry estimated scf accuracy < 0.00000141 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2234.4 secs total energy = -1072.92581879 Ry Harris-Foulkes estimate = -1072.92582119 Ry estimated scf accuracy < 0.00000108 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 2.7 total cpu time spent up to now is 2287.6 secs total energy = -1072.92582037 Ry Harris-Foulkes estimate = -1072.92582025 Ry estimated scf accuracy < 0.00000028 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2339.0 secs total energy = -1072.92582051 Ry Harris-Foulkes estimate = -1072.92582061 Ry estimated scf accuracy < 0.00000049 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2384.9 secs total energy = -1072.92581964 Ry Harris-Foulkes estimate = -1072.92582052 Ry estimated scf accuracy < 0.00000053 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.9 total cpu time spent up to now is 2440.2 secs total energy = -1072.92582043 Ry Harris-Foulkes estimate = -1072.92582028 Ry estimated scf accuracy < 0.00000041 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2497.6 secs total energy = -1072.92582105 Ry Harris-Foulkes estimate = -1072.92582110 Ry estimated scf accuracy < 0.00000086 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2543.3 secs total energy = -1072.92582077 Ry Harris-Foulkes estimate = -1072.92582107 Ry estimated scf accuracy < 0.00000089 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2588.4 secs total energy = -1072.92581975 Ry Harris-Foulkes estimate = -1072.92582081 Ry estimated scf accuracy < 0.00000075 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2645.1 secs total energy = -1072.92582025 Ry Harris-Foulkes estimate = -1072.92582032 Ry estimated scf accuracy < 0.00000041 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2693.3 secs total energy = -1072.92582027 Ry Harris-Foulkes estimate = -1072.92582033 Ry estimated scf accuracy < 0.00000035 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2736.4 secs total energy = -1072.92582029 Ry Harris-Foulkes estimate = -1072.92582032 Ry estimated scf accuracy < 0.00000039 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2782.0 secs total energy = -1072.92582055 Ry Harris-Foulkes estimate = -1072.92582046 Ry estimated scf accuracy < 0.00000057 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2830.8 secs total energy = -1072.92582076 Ry Harris-Foulkes estimate = -1072.92582067 Ry estimated scf accuracy < 0.00000055 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2880.1 secs total energy = -1072.92582094 Ry Harris-Foulkes estimate = -1072.92582086 Ry estimated scf accuracy < 0.00000080 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.1 total cpu time spent up to now is 2932.9 secs total energy = -1072.92582147 Ry Harris-Foulkes estimate = -1072.92582118 Ry estimated scf accuracy < 0.00000082 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.6 total cpu time spent up to now is 2987.2 secs total energy = -1072.92582135 Ry Harris-Foulkes estimate = -1072.92582182 Ry estimated scf accuracy < 0.00000147 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.8 total cpu time spent up to now is 3044.5 secs total energy = -1072.92582185 Ry Harris-Foulkes estimate = -1072.92582172 Ry estimated scf accuracy < 0.00000115 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3093.6 secs total energy = -1072.92582198 Ry Harris-Foulkes estimate = -1072.92582198 Ry estimated scf accuracy < 0.00000147 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3139.7 secs total energy = -1072.92582211 Ry Harris-Foulkes estimate = -1072.92582201 Ry estimated scf accuracy < 0.00000144 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3188.1 secs total energy = -1072.92582263 Ry Harris-Foulkes estimate = -1072.92582227 Ry estimated scf accuracy < 0.00000175 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3256.5 secs total energy = -1072.92582370 Ry Harris-Foulkes estimate = -1072.92582342 Ry estimated scf accuracy < 0.00000336 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.3 total cpu time spent up to now is 3307.9 secs total energy = -1072.92582176 Ry Harris-Foulkes estimate = -1072.92582392 Ry estimated scf accuracy < 0.00000250 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3372.4 secs total energy = -1072.92582367 Ry Harris-Foulkes estimate = -1072.92582372 Ry estimated scf accuracy < 0.00000411 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.8 total cpu time spent up to now is 3426.8 secs total energy = -1072.92582379 Ry Harris-Foulkes estimate = -1072.92582429 Ry estimated scf accuracy < 0.00000291 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.1 total cpu time spent up to now is 3491.6 secs total energy = -1072.92582593 Ry Harris-Foulkes estimate = -1072.92582611 Ry estimated scf accuracy < 0.00000490 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3551.9 secs total energy = -1072.92582577 Ry Harris-Foulkes estimate = -1072.92582664 Ry estimated scf accuracy < 0.00000368 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3606.0 secs total energy = -1072.92582620 Ry Harris-Foulkes estimate = -1072.92582660 Ry estimated scf accuracy < 0.00000367 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3655.7 secs total energy = -1072.92582618 Ry Harris-Foulkes estimate = -1072.92582683 Ry estimated scf accuracy < 0.00000362 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.1 total cpu time spent up to now is 3720.8 secs total energy = -1072.92582803 Ry Harris-Foulkes estimate = -1072.92582826 Ry estimated scf accuracy < 0.00000636 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3792.8 secs total energy = -1072.92582988 Ry Harris-Foulkes estimate = -1072.92583342 Ry estimated scf accuracy < 0.00000737 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.5 total cpu time spent up to now is 3862.8 secs total energy = -1072.92582790 Ry Harris-Foulkes estimate = -1072.92583088 Ry estimated scf accuracy < 0.00001114 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 5.0 total cpu time spent up to now is 3943.7 secs total energy = -1072.92583785 Ry Harris-Foulkes estimate = -1072.92583694 Ry estimated scf accuracy < 0.00001138 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3992.9 secs total energy = -1072.92583869 Ry Harris-Foulkes estimate = -1072.92583796 Ry estimated scf accuracy < 0.00001120 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.2 total cpu time spent up to now is 4062.7 secs total energy = -1072.92584358 Ry Harris-Foulkes estimate = -1072.92584463 Ry estimated scf accuracy < 0.00001459 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4118.9 secs total energy = -1072.92584453 Ry Harris-Foulkes estimate = -1072.92584413 Ry estimated scf accuracy < 0.00001372 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4176.4 secs total energy = -1072.92584574 Ry Harris-Foulkes estimate = -1072.92584598 Ry estimated scf accuracy < 0.00001447 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4225.4 secs total energy = -1072.92585375 Ry Harris-Foulkes estimate = -1072.92584581 Ry estimated scf accuracy < 0.00001436 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.1 total cpu time spent up to now is 4304.6 secs total energy = -1072.92586540 Ry Harris-Foulkes estimate = -1072.92586045 Ry estimated scf accuracy < 0.00003209 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4379.0 secs total energy = -1072.92587289 Ry Harris-Foulkes estimate = -1072.92587725 Ry estimated scf accuracy < 0.00003455 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.3 total cpu time spent up to now is 4452.7 secs total energy = -1072.92589450 Ry Harris-Foulkes estimate = -1072.92587982 Ry estimated scf accuracy < 0.00004530 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 5.2 total cpu time spent up to now is 4530.5 secs total energy = -1072.92590355 Ry Harris-Foulkes estimate = -1072.92590055 Ry estimated scf accuracy < 0.00005318 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.1 total cpu time spent up to now is 4575.6 secs total energy = -1072.92589522 Ry Harris-Foulkes estimate = -1072.92590382 Ry estimated scf accuracy < 0.00005241 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.2 total cpu time spent up to now is 4656.0 secs total energy = -1072.92592707 Ry Harris-Foulkes estimate = -1072.92591955 Ry estimated scf accuracy < 0.00006428 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4722.1 secs total energy = -1072.92586302 Ry Harris-Foulkes estimate = -1072.92592968 Ry estimated scf accuracy < 0.00006202 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4803.6 secs total energy = -1072.92585977 Ry Harris-Foulkes estimate = -1072.92589388 Ry estimated scf accuracy < 0.00005662 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4884.8 secs total energy = -1072.92573634 Ry Harris-Foulkes estimate = -1072.92586734 Ry estimated scf accuracy < 0.00004857 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 5.0 total cpu time spent up to now is 4966.8 secs total energy = -1072.92581354 Ry Harris-Foulkes estimate = -1072.92583149 Ry estimated scf accuracy < 0.00002533 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 5.0 total cpu time spent up to now is 5055.3 secs total energy = -1072.92586743 Ry Harris-Foulkes estimate = -1072.92586178 Ry estimated scf accuracy < 0.00003642 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 5120.9 secs total energy = -1072.92582788 Ry Harris-Foulkes estimate = -1072.92586934 Ry estimated scf accuracy < 0.00002590 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 5.0 total cpu time spent up to now is 5210.9 secs total energy = -1072.92582922 Ry Harris-Foulkes estimate = -1072.92585617 Ry estimated scf accuracy < 0.00003476 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 5.0 total cpu time spent up to now is 5300.4 secs total energy = -1072.92583940 Ry Harris-Foulkes estimate = -1072.92583978 Ry estimated scf accuracy < 0.00001505 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.2 total cpu time spent up to now is 5370.4 secs total energy = -1072.92583984 Ry Harris-Foulkes estimate = -1072.92584090 Ry estimated scf accuracy < 0.00001274 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 5415.3 secs total energy = -1072.92583094 Ry Harris-Foulkes estimate = -1072.92584021 Ry estimated scf accuracy < 0.00001308 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.1 total cpu time spent up to now is 5479.1 secs total energy = -1072.92583666 Ry Harris-Foulkes estimate = -1072.92583553 Ry estimated scf accuracy < 0.00001076 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.2 total cpu time spent up to now is 5545.6 secs total energy = -1072.92583751 Ry Harris-Foulkes estimate = -1072.92583998 Ry estimated scf accuracy < 0.00001625 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 5604.3 secs total energy = -1072.92583679 Ry Harris-Foulkes estimate = -1072.92583877 Ry estimated scf accuracy < 0.00001258 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.0 total cpu time spent up to now is 5677.0 secs total energy = -1072.92585186 Ry Harris-Foulkes estimate = -1072.92585181 Ry estimated scf accuracy < 0.00002925 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 5743.0 secs total energy = -1072.92583998 Ry Harris-Foulkes estimate = -1072.92585547 Ry estimated scf accuracy < 0.00002077 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.0 total cpu time spent up to now is 5815.0 secs total energy = -1072.92583466 Ry Harris-Foulkes estimate = -1072.92585090 Ry estimated scf accuracy < 0.00002341 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.5 total cpu time spent up to now is 5887.9 secs total energy = -1072.92584486 Ry Harris-Foulkes estimate = -1072.92585321 Ry estimated scf accuracy < 0.00001998 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.9 total cpu time spent up to now is 5960.3 secs total energy = -1072.92582536 Ry Harris-Foulkes estimate = -1072.92584648 Ry estimated scf accuracy < 0.00002281 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Ca2CrSbO6.save init_run : 26.02s CPU 17.61s WALL ( 1 calls) electrons : 7684.04s CPU 5939.95s WALL ( 1 calls) Called by init_run: wfcinit : 23.97s CPU 16.39s WALL ( 1 calls) potinit : 0.47s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 6069.38s CPU 5109.86s WALL ( 100 calls) sum_band : 1553.21s CPU 798.22s WALL ( 100 calls) v_of_rho : 5.01s CPU 2.60s WALL ( 101 calls) v_h : 1.15s CPU 0.60s WALL ( 101 calls) v_xc : 3.86s CPU 2.00s WALL ( 101 calls) newd : 49.31s CPU 25.46s WALL ( 101 calls) mix_rho : 4.47s CPU 2.32s WALL ( 100 calls) Called by c_bands: init_us_2 : 11.78s CPU 6.11s WALL ( 4824 calls) cegterg : 5928.54s CPU 5036.64s WALL ( 2400 calls) Called by sum_band: sum_band:bec : 74.94s CPU 38.09s WALL ( 2400 calls) addusdens : 12.77s CPU 8.33s WALL ( 100 calls) Called by *egterg: h_psi : 4155.46s CPU 3282.07s WALL ( 9912 calls) s_psi : 156.97s CPU 156.67s WALL ( 9912 calls) g_psi : 2.59s CPU 2.64s WALL ( 7488 calls) cdiaghg : 1173.28s CPU 1176.53s WALL ( 9888 calls) cegterg:over : 178.96s CPU 178.57s WALL ( 7488 calls) cegterg:upda : 112.45s CPU 112.19s WALL ( 7488 calls) cegterg:last : 46.93s CPU 46.94s WALL ( 2458 calls) cdiaghg:chol : 38.04s CPU 38.85s WALL ( 9888 calls) cdiaghg:inve : 33.40s CPU 33.45s WALL ( 9888 calls) cdiaghg:para : 87.62s CPU 88.30s WALL ( 19776 calls) Called by h_psi: h_psi:vloc : 3816.99s CPU 2944.46s WALL ( 9912 calls) h_psi:vnl : 332.69s CPU 332.66s WALL ( 9912 calls) add_vuspsi : 152.97s CPU 153.21s WALL ( 9912 calls) General routines calbec : 343.85s CPU 263.12s WALL ( 12312 calls) fft : 13.15s CPU 6.87s WALL ( 3123 calls) ffts : 2.12s CPU 1.13s WALL ( 804 calls) fftw : 4999.03s CPU 3532.07s WALL ( 5674672 calls) interpolate : 4.32s CPU 2.24s WALL ( 804 calls) davcio : 0.06s CPU 0.36s WALL ( 42 calls) Parallel routines fft_scatter : 3816.89s CPU 2892.90s WALL ( 5678599 calls) PWSCF : 2h 8m CPU 1h39m WALL This run was terminated on: 0:47:43 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=