Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:25:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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 O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 530 269 81 8627 3055 539 Max 531 270 82 8628 3056 542 Sum 1061 539 163 17255 6111 1081 bravais-lattice index = 0 lattice parameter (alat) = 8.1900 a.u. unit-cell volume = 274.6766 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 0.500000 1.000000 ) a(2) = ( 0.500000 1.000000 0.500000 ) a(3) = ( 1.000000 0.500000 0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.500000 -0.500000 1.500000 ) b(2) = ( -0.500000 1.500000 -0.500000 ) b(3) = ( 1.500000 -0.500000 -0.500000 ) PseudoPot. # 1 for O read from file: /home/pietro/espresso-svn/pseudo/O.pz-rrkjus.UPF MD5 check sum: 24fb942a68ef5d262e498166c462ef4a Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: 2e083728ad07023434bc1cc596eb954d Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: 2e083728ad07023434bc1cc596eb954d Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O1 6.00 1.00000 O ( 1.00) Fe1 8.00 1.00000 Fe( 1.00) Fe2 8.00 1.00000 Fe( 1.00) Starting magnetic structure atomic species magnetization O1 0.000 Fe1 0.500 Fe2 -0.500 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe1 2 0.0000 0.0000 0.0000 0.0000 Fe2 2 0.0000 0.0000 0.0000 0.0000 12 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 ) 3 Fe1 tau( 3) = ( 0.0000000 0.0000000 0.0000000 ) 4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 ) number of k points= 4 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000 k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000 k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 Dense grid: 17255 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 6111 G-vectors FFT dimensions: ( 36, 36, 36) Estimated max dynamical RAM per process > 15.53MB Estimated total allocated dynamical RAM > 31.07MB Generating pointlists ... new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 1 new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 2 new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 3 Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 27.99905, renormalised to 28.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 2) = 0.00000001 alpha( 2) = 0.00000000 U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 atomic mag. moment = 4.000000 atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 spin 1 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atomic mag. moment = -4.000000 N of occupied +U levels = 12.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 20 randomized atomic wfcs total cpu time spent up to now is 1.6 secs per-process dynamical memory: 47.7 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 --- enter write_ns --- LDA+U parameters: U( 2) = 0.00000001 alpha( 2) = 0.00000000 U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 4.96696 1.45740 6.42435 spin 1 eigenvalues: 0.987 0.987 0.997 0.997 0.998 eigenvectors: 0.026 0.897 0.063 0.015 0.000 0.046 0.006 0.420 0.194 0.333 0.031 0.021 0.003 0.611 0.333 0.897 0.026 0.015 0.063 0.000 0.001 0.050 0.498 0.116 0.333 occupations: 0.988 0.001 0.001 -0.000 0.002 0.001 0.997 0.001 0.002 -0.001 0.001 0.001 0.997 -0.002 -0.001 -0.000 0.002 -0.002 0.988 -0.000 0.002 -0.001 -0.001 -0.000 0.997 spin 2 eigenvalues: 0.200 0.200 0.336 0.336 0.385 eigenvectors: 0.154 0.841 0.005 0.000 0.000 0.003 0.000 0.089 0.574 0.333 0.001 0.002 0.257 0.406 0.333 0.841 0.154 0.000 0.005 0.000 0.001 0.003 0.649 0.015 0.333 occupations: 0.201 -0.004 -0.004 -0.000 -0.008 -0.004 0.352 0.017 -0.007 -0.017 -0.004 0.017 0.352 0.007 -0.017 -0.000 -0.007 0.007 0.201 -0.000 -0.008 -0.017 -0.017 -0.000 0.352 atomic mag. moment = 3.509564 atom 4 Tr[ns(na)] (up, down, total) = 1.45744 4.96708 6.42452 spin 1 eigenvalues: 0.200 0.200 0.336 0.336 0.385 eigenvectors: 0.190 0.805 0.005 0.000 0.000 0.003 0.000 0.066 0.597 0.333 0.001 0.002 0.292 0.371 0.333 0.805 0.190 0.000 0.005 0.000 0.001 0.003 0.636 0.027 0.333 occupations: 0.201 -0.004 -0.004 -0.000 -0.008 -0.004 0.352 0.017 -0.007 -0.017 -0.004 0.017 0.352 0.007 -0.017 -0.000 -0.007 0.007 0.201 -0.000 -0.008 -0.017 -0.017 -0.000 0.352 spin 2 eigenvalues: 0.987 0.987 0.997 0.997 0.998 eigenvectors: 0.009 0.911 0.061 0.019 0.000 0.044 0.009 0.452 0.161 0.333 0.035 0.018 0.000 0.613 0.333 0.911 0.009 0.019 0.061 0.000 0.001 0.053 0.468 0.146 0.333 occupations: 0.988 0.001 0.001 -0.000 0.002 0.001 0.997 0.001 0.002 -0.001 0.001 0.001 0.997 -0.002 -0.001 -0.000 0.002 -0.002 0.988 -0.000 0.002 -0.001 -0.001 -0.000 0.997 atomic mag. moment = -3.509639 N of occupied +U levels = 12.848876 --- exit write_ns --- total cpu time spent up to now is 2.2 secs total energy = -174.40798594 Ry Harris-Foulkes estimate = -175.24176134 Ry estimated scf accuracy < 1.85106616 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.81 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.61E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2.8 secs total energy = -174.79829999 Ry Harris-Foulkes estimate = -174.82744879 Ry estimated scf accuracy < 0.11103901 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 6.83 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 3.2 total cpu time spent up to now is 3.4 secs total energy = -174.81878469 Ry Harris-Foulkes estimate = -174.81825886 Ry estimated scf accuracy < 0.02176538 Ry total magnetization = 0.07 Bohr mag/cell absolute magnetization = 7.06 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.77E-05, avg # of iterations = 2.4 total cpu time spent up to now is 3.9 secs total energy = -174.81467390 Ry Harris-Foulkes estimate = -174.83256424 Ry estimated scf accuracy < 0.27024781 Ry total magnetization = -0.84 Bohr mag/cell absolute magnetization = 7.00 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.77E-05, avg # of iterations = 1.4 total cpu time spent up to now is 4.4 secs total energy = -174.82276848 Ry Harris-Foulkes estimate = -174.82306065 Ry estimated scf accuracy < 0.00195932 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 7.06 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.00E-06, avg # of iterations = 2.6 total cpu time spent up to now is 5.0 secs total energy = -174.82323863 Ry Harris-Foulkes estimate = -174.82308054 Ry estimated scf accuracy < 0.00035602 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 7.08 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 2.2 total cpu time spent up to now is 5.6 secs total energy = -174.82329069 Ry Harris-Foulkes estimate = -174.82331099 Ry estimated scf accuracy < 0.00025297 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 7.09 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 6.1 secs total energy = -174.82329899 Ry Harris-Foulkes estimate = -174.82333077 Ry estimated scf accuracy < 0.00050861 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 7.10 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 6.6 secs total energy = -174.82332433 Ry Harris-Foulkes estimate = -174.82333199 Ry estimated scf accuracy < 0.00016019 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 7.10 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 5.8164 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.8164 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.7011 magn: 3.2847 constr: 0.0000 atom: 4 charge: 5.7015 magn: -3.2843 constr: 0.0000 total cpu time spent up to now is 7.1 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 2) = 0.00000001 alpha( 2) = 0.00000000 U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 4.97127 1.96670 6.93796 spin 1 eigenvalues: 0.986 0.986 1.000 1.000 1.000 eigenvectors: 0.160 0.818 0.021 0.002 0.000 0.015 0.000 0.328 0.323 0.333 0.005 0.010 0.042 0.609 0.333 0.818 0.160 0.002 0.021 0.000 0.002 0.013 0.607 0.045 0.333 occupations: 0.986 0.001 0.001 -0.000 0.002 0.001 1.000 0.000 0.001 -0.000 0.001 0.000 1.000 -0.001 -0.000 -0.000 0.001 -0.001 0.986 -0.000 0.002 -0.000 -0.000 -0.000 1.000 spin 2 eigenvalues: 0.330 0.330 0.435 0.435 0.436 eigenvectors: 0.141 0.720 0.106 0.032 0.000 0.092 0.001 0.000 0.574 0.333 0.032 0.060 0.421 0.153 0.333 0.720 0.141 0.032 0.106 0.000 0.015 0.077 0.440 0.134 0.333 occupations: 0.345 -0.015 -0.015 -0.000 -0.030 -0.015 0.426 0.005 -0.026 -0.005 -0.015 0.005 0.426 0.026 -0.005 -0.000 -0.026 0.026 0.345 -0.000 -0.030 -0.005 -0.005 -0.000 0.426 atomic mag. moment = 3.004572 atom 4 Tr[ns(na)] (up, down, total) = 1.96715 4.97127 6.93842 spin 1 eigenvalues: 0.330 0.330 0.435 0.435 0.436 eigenvectors: 0.162 0.700 0.110 0.028 0.000 0.092 0.001 0.002 0.573 0.333 0.029 0.063 0.403 0.172 0.333 0.700 0.162 0.028 0.110 0.000 0.017 0.075 0.457 0.117 0.333 occupations: 0.345 -0.015 -0.015 -0.000 -0.030 -0.015 0.426 0.005 -0.026 -0.005 -0.015 0.005 0.426 0.026 -0.005 -0.000 -0.026 0.026 0.345 -0.000 -0.030 -0.005 -0.005 -0.000 0.426 spin 2 eigenvalues: 0.986 0.986 1.000 1.000 1.000 eigenvectors: 0.141 0.836 0.022 0.001 0.000 0.015 0.000 0.303 0.349 0.333 0.006 0.009 0.056 0.596 0.333 0.836 0.141 0.001 0.022 0.000 0.002 0.013 0.619 0.033 0.333 occupations: 0.986 0.001 0.001 -0.000 0.002 0.001 1.000 0.000 0.001 -0.000 0.001 0.000 1.000 -0.001 -0.000 -0.000 0.001 -0.001 0.986 -0.000 0.002 -0.000 -0.000 -0.000 1.000 atomic mag. moment = -3.004117 N of occupied +U levels = 13.876381 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.9512 -7.7445 2.7544 5.1263 5.1263 7.5790 7.6017 7.6017 7.7684 7.7684 8.0676 8.9347 8.9347 11.0568 11.0568 11.2575 11.5028 12.8917 12.8917 15.3700 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -7.7686 -7.7492 3.6512 3.9143 4.7738 5.3295 5.3830 6.0719 7.7201 8.2354 8.6429 9.6364 9.8378 10.4294 11.6988 11.8237 12.6002 12.6277 17.2953 17.6037 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.7598 -7.7482 2.7901 4.0534 5.1680 5.1903 6.4342 6.4464 7.1541 8.2239 8.5544 9.3797 9.6033 10.7255 11.7091 11.8174 13.0237 13.0937 15.3289 16.7006 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.4126 -8.3785 4.4382 4.8312 5.5330 5.5330 6.5054 6.5054 7.8392 7.8392 8.3022 9.9299 9.9299 10.9598 10.9727 10.9727 12.4945 12.4945 13.9947 14.2646 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.9512 -7.7445 2.7544 5.1263 5.1263 7.5790 7.6017 7.6017 7.7685 7.7685 8.0675 8.9347 8.9347 11.0570 11.0570 11.2576 11.5028 12.8919 12.8919 15.3700 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -7.7686 -7.7492 3.6513 3.9143 4.7738 5.3295 5.3830 6.0719 7.7201 8.2355 8.6429 9.6363 9.8378 10.4295 11.6991 11.8238 12.6003 12.6279 17.2953 17.6038 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.7598 -7.7482 2.7901 4.0534 5.1680 5.1903 6.4342 6.4464 7.1542 8.2239 8.5544 9.3798 9.6033 10.7256 11.7094 11.8176 13.0238 13.0938 15.3290 16.7006 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.4126 -8.3785 4.4383 4.8311 5.5330 5.5330 6.5054 6.5054 7.8392 7.8392 8.3021 9.9299 9.9299 10.9599 10.9730 10.9730 12.4946 12.4946 13.9946 14.2646 the Fermi energy is 10.9920 ev ! total energy = -174.82333009 Ry Harris-Foulkes estimate = -174.82332996 Ry estimated scf accuracy < 0.00000021 Ry The total energy is the sum of the following terms: one-electron contribution = 0.56318709 Ry hartree contribution = 27.85966822 Ry xc contribution = -65.73589346 Ry ewald contribution = -137.50929535 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = -0.00099660 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.10 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00003997 0.00003997 0.00003997 atom 2 type 1 force = -0.00003997 -0.00003997 -0.00003997 atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000098 Total SCF correction = 0.000719 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -236.72 -0.00160919 0.00016400 0.00016400 -236.72 24.12 24.12 0.00016400 -0.00160919 0.00016400 24.12 -236.72 24.12 0.00016400 0.00016400 -0.00160919 24.12 24.12 -236.72 Writing output data file feo_af.save init_run : 1.52s CPU 1.52s WALL ( 1 calls) electrons : 5.48s CPU 5.51s WALL ( 1 calls) forces : 0.29s CPU 0.29s WALL ( 1 calls) stress : 0.90s CPU 0.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.15s CPU 0.15s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 3.08s CPU 3.10s WALL ( 10 calls) sum_band : 1.46s CPU 1.46s WALL ( 10 calls) v_of_rho : 0.38s CPU 0.38s WALL ( 11 calls) newd : 0.60s CPU 0.60s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 272 calls) cegterg : 3.00s CPU 3.03s WALL ( 80 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 80 calls) addusdens : 0.78s CPU 0.77s WALL ( 10 calls) Called by *egterg: h_psi : 2.62s CPU 2.60s WALL ( 241 calls) s_psi : 0.14s CPU 0.17s WALL ( 329 calls) g_psi : 0.01s CPU 0.00s WALL ( 153 calls) cdiaghg : 0.15s CPU 0.15s WALL ( 233 calls) Called by h_psi: h_psi:pot : 2.57s CPU 2.55s WALL ( 241 calls) h_psi:calbec : 0.14s CPU 0.14s WALL ( 241 calls) vloc_psi : 2.27s CPU 2.29s WALL ( 241 calls) add_vuspsi : 0.16s CPU 0.12s WALL ( 241 calls) vhpsi : 0.04s CPU 0.05s WALL ( 241 calls) General routines calbec : 0.46s CPU 0.48s WALL ( 2074 calls) fft : 0.16s CPU 0.18s WALL ( 187 calls) ffts : 0.01s CPU 0.02s WALL ( 42 calls) fftw : 2.51s CPU 2.54s WALL ( 8860 calls) interpolate : 0.06s CPU 0.07s WALL ( 42 calls) davcio : 0.00s CPU 0.00s WALL ( 16 calls) Parallel routines fft_scatter : 0.18s CPU 0.22s WALL ( 9089 calls) Hubbard U routines new_ns : 0.02s CPU 0.01s WALL ( 10 calls) vhpsi : 0.04s CPU 0.05s WALL ( 241 calls) force_hub : 0.06s CPU 0.06s WALL ( 1 calls) stres_hub : 0.42s CPU 0.42s WALL ( 1 calls) PWSCF : 8.34s CPU 8.39s WALL This run was terminated on: 9:25:46 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=