Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:55:45 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 Serial multi-threaded version, running on 4 processor cores Reading input from relax.in 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 C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1649 1101 277 50541 27609 3407 bravais-lattice index = 1 lattice parameter (alat) = 12.0000 a.u. unit-cell volume = 1728.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 5 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 144.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) nstep = 50 celldm(1)= 12.000000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: /home/fs395/scratch/QE/espresso/test-suite/..//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 C read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 1.00000 O ( 1.00) C 4.00 1.00000 C ( 1.00) 8 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.1880000 0.0000000 0.0000000 ) 2 O tau( 2) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 25271 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13805 G-vectors FFT dimensions: ( 40, 40, 40) Estimated max dynamical RAM per process > 18.28MB Initial potential from superposition of free atoms Check: negative starting charge= -0.003742 starting charge 9.99996, renormalised to 10.00000 negative rho (up, down): 3.742E-03 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.9 secs per-process dynamical memory: 30.4 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 5.477E-03 0.000E+00 total cpu time spent up to now is 1.0 secs total energy = -43.00560028 Ry Harris-Foulkes estimate = -43.13946473 Ry estimated scf accuracy < 0.20142084 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 4.0 negative rho (up, down): 1.128E-02 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -42.97192905 Ry Harris-Foulkes estimate = -43.22189611 Ry estimated scf accuracy < 0.69794621 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 3.0 negative rho (up, down): 4.952E-03 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -43.09499395 Ry Harris-Foulkes estimate = -43.09749186 Ry estimated scf accuracy < 0.00768862 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-05, avg # of iterations = 2.0 negative rho (up, down): 4.579E-03 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -43.09571104 Ry Harris-Foulkes estimate = -43.09617585 Ry estimated scf accuracy < 0.00118904 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 3.0 negative rho (up, down): 4.609E-03 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -43.09622618 Ry Harris-Foulkes estimate = -43.09637952 Ry estimated scf accuracy < 0.00054718 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-06, avg # of iterations = 1.0 negative rho (up, down): 4.621E-03 0.000E+00 total cpu time spent up to now is 1.4 secs total energy = -43.09619459 Ry Harris-Foulkes estimate = -43.09625737 Ry estimated scf accuracy < 0.00019300 Ry iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 3.0 negative rho (up, down): 4.627E-03 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -43.09625490 Ry Harris-Foulkes estimate = -43.09626006 Ry estimated scf accuracy < 0.00001788 Ry iteration # 8 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 2.0 negative rho (up, down): 4.628E-03 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -43.09625733 Ry Harris-Foulkes estimate = -43.09625777 Ry estimated scf accuracy < 0.00000256 Ry iteration # 9 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 4.628E-03 0.000E+00 total cpu time spent up to now is 1.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -27.8990 -13.4027 -10.8557 -10.8557 -8.5036 highest occupied level (ev): -8.5036 ! total energy = -43.09625738 Ry Harris-Foulkes estimate = -43.09625770 Ry estimated scf accuracy < 0.00000039 Ry The total energy is the sum of the following terms: one-electron contribution = -64.82452638 Ry hartree contribution = 33.55448961 Ry xc contribution = -9.77042089 Ry ewald contribution = -2.05579972 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = -0.21576369 0.00000000 0.00000000 atom 2 type 1 force = 0.21576369 0.00000000 0.00000000 Total force = 0.215764 Total SCF correction = 0.000570 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -43.0962573845 Ry new trust radius = 0.2157636867 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) C 2.040236313 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003742 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003805 negative rho (up, down): 4.685E-03 0.000E+00 total cpu time spent up to now is 1.9 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 5.190E-03 0.000E+00 total cpu time spent up to now is 2.0 secs total energy = -43.09141135 Ry Harris-Foulkes estimate = -43.10570457 Ry estimated scf accuracy < 0.02450099 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 2.0 negative rho (up, down): 4.954E-03 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -43.09630706 Ry Harris-Foulkes estimate = -43.09720161 Ry estimated scf accuracy < 0.00178486 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 2.0 negative rho (up, down): 4.884E-03 0.000E+00 total cpu time spent up to now is 2.2 secs total energy = -43.09661885 Ry Harris-Foulkes estimate = -43.09674573 Ry estimated scf accuracy < 0.00022392 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 3.0 negative rho (up, down): 4.844E-03 0.000E+00 total cpu time spent up to now is 2.3 secs total energy = -43.09664778 Ry Harris-Foulkes estimate = -43.09675067 Ry estimated scf accuracy < 0.00024403 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 2.0 negative rho (up, down): 4.859E-03 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -43.09668898 Ry Harris-Foulkes estimate = -43.09668949 Ry estimated scf accuracy < 0.00000124 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 4.0 negative rho (up, down): 4.857E-03 0.000E+00 total cpu time spent up to now is 2.5 secs total energy = -43.09669227 Ry Harris-Foulkes estimate = -43.09669412 Ry estimated scf accuracy < 0.00000476 Ry iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 3.0 negative rho (up, down): 4.854E-03 0.000E+00 total cpu time spent up to now is 2.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -29.6418 -13.3815 -11.8945 -11.8945 -8.2531 highest occupied level (ev): -8.2531 ! total energy = -43.09669286 Ry Harris-Foulkes estimate = -43.09669292 Ry estimated scf accuracy < 0.00000009 Ry The total energy is the sum of the following terms: one-electron contribution = -68.53625446 Ry hartree contribution = 35.29035116 Ry xc contribution = -9.98595197 Ry ewald contribution = 0.13516241 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.27789836 0.00000000 0.00000000 atom 2 type 1 force = -0.27789836 0.00000000 0.00000000 Total force = 0.277898 Total SCF correction = 0.000159 number of scf cycles = 2 number of bfgs steps = 1 energy old = -43.0962573845 Ry energy new = -43.0966928607 Ry CASE: energy _new > energy _old new trust radius = 0.1089005231 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) C 2.147099477 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003805 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003773 negative rho (up, down): 4.841E-03 0.000E+00 total cpu time spent up to now is 2.8 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 4.521E-03 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -43.10822701 Ry Harris-Foulkes estimate = -43.11217514 Ry estimated scf accuracy < 0.00673031 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 2.0 negative rho (up, down): 4.658E-03 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -43.10959314 Ry Harris-Foulkes estimate = -43.10983938 Ry estimated scf accuracy < 0.00049914 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-06, avg # of iterations = 2.0 negative rho (up, down): 4.677E-03 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -43.10966909 Ry Harris-Foulkes estimate = -43.10974284 Ry estimated scf accuracy < 0.00013250 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 3.0 negative rho (up, down): 4.718E-03 0.000E+00 total cpu time spent up to now is 3.2 secs total energy = -43.10970218 Ry Harris-Foulkes estimate = -43.10971933 Ry estimated scf accuracy < 0.00004392 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-07, avg # of iterations = 2.0 negative rho (up, down): 4.714E-03 0.000E+00 total cpu time spent up to now is 3.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.7622 -13.3827 -11.3565 -11.3565 -8.3885 highest occupied level (ev): -8.3885 ! total energy = -43.10970947 Ry Harris-Foulkes estimate = -43.10970957 Ry estimated scf accuracy < 0.00000025 Ry The total energy is the sum of the following terms: one-electron contribution = -66.62199211 Ry hartree contribution = 34.39252108 Ry xc contribution = -9.87286653 Ry ewald contribution = -1.00737192 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = -0.01574650 0.00000000 0.00000000 atom 2 type 1 force = 0.01574650 0.00000000 0.00000000 Total force = 0.015747 Total SCF correction = 0.000229 number of scf cycles = 3 number of bfgs steps = 1 energy old = -43.0962573845 Ry energy new = -43.1097094714 Ry CASE: energy _new < energy _old new trust radius = 0.0085732739 bohr new conv_thr = 0.0000001575 Ry ATOMIC_POSITIONS (bohr) C 2.138526203 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003773 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003775 negative rho (up, down): 4.714E-03 0.000E+00 total cpu time spent up to now is 3.4 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 4.738E-03 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -43.10975406 Ry Harris-Foulkes estimate = -43.10978279 Ry estimated scf accuracy < 0.00004742 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-07, avg # of iterations = 2.0 negative rho (up, down): 4.729E-03 0.000E+00 total cpu time spent up to now is 3.6 secs total energy = -43.10976422 Ry Harris-Foulkes estimate = -43.10976717 Ry estimated scf accuracy < 0.00000538 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-08, avg # of iterations = 2.0 negative rho (up, down): 4.724E-03 0.000E+00 total cpu time spent up to now is 3.7 secs total energy = -43.10976529 Ry Harris-Foulkes estimate = -43.10976538 Ry estimated scf accuracy < 0.00000022 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 3.0 negative rho (up, down): 4.723E-03 0.000E+00 total cpu time spent up to now is 3.8 secs total energy = -43.10976536 Ry Harris-Foulkes estimate = -43.10976565 Ry estimated scf accuracy < 0.00000114 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 3.0 negative rho (up, down): 4.724E-03 0.000E+00 total cpu time spent up to now is 3.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.8307 -13.3815 -11.3975 -11.3975 -8.3772 highest occupied level (ev): -8.3772 ! total energy = -43.10976531 Ry Harris-Foulkes estimate = -43.10976544 Ry estimated scf accuracy < 0.00000014 Ry The total energy is the sum of the following terms: one-electron contribution = -66.76958990 Ry hartree contribution = 34.46140802 Ry xc contribution = -9.88149278 Ry ewald contribution = -0.92009065 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.00338484 0.00000000 0.00000000 atom 2 type 1 force = -0.00338484 0.00000000 0.00000000 Total force = 0.003385 Total SCF correction = 0.000432 SCF correction compared to forces is large: reduce conv_thr to get better values number of scf cycles = 4 number of bfgs steps = 2 energy old = -43.1097094714 Ry energy new = -43.1097653111 Ry CASE: energy _new < energy _old new trust radius = 0.0015168383 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (bohr) C 2.140043041 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003775 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003775 negative rho (up, down): 4.724E-03 0.000E+00 total cpu time spent up to now is 4.1 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 1.0 negative rho (up, down): 4.721E-03 0.000E+00 total cpu time spent up to now is 4.2 secs total energy = -43.10976725 Ry Harris-Foulkes estimate = -43.10976877 Ry estimated scf accuracy < 0.00000225 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 3.0 negative rho (up, down): 4.720E-03 0.000E+00 total cpu time spent up to now is 4.3 secs total energy = -43.10976734 Ry Harris-Foulkes estimate = -43.10976856 Ry estimated scf accuracy < 0.00000256 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 3.0 negative rho (up, down): 4.723E-03 0.000E+00 total cpu time spent up to now is 4.4 secs total energy = -43.10976795 Ry Harris-Foulkes estimate = -43.10976806 Ry estimated scf accuracy < 0.00000029 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 2.0 negative rho (up, down): 4.723E-03 0.000E+00 total cpu time spent up to now is 4.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.8190 -13.3823 -11.3907 -11.3907 -8.3784 highest occupied level (ev): -8.3784 ! total energy = -43.10976799 Ry Harris-Foulkes estimate = -43.10976799 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.74427692 Ry hartree contribution = 34.45022354 Ry xc contribution = -9.88012852 Ry ewald contribution = -0.93558609 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.00002275 0.00000000 0.00000000 atom 2 type 1 force = -0.00002275 0.00000000 0.00000000 Total force = 0.000023 Total SCF correction = 0.000054 SCF correction compared to forces is large: reduce conv_thr to get better values bfgs converged in 5 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) End of BFGS Geometry Optimization Final energy = -43.1097679883 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) C 2.140043041 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 End final coordinates Writing output data file pwscf.save init_run : 0.86s CPU 0.78s WALL ( 1 calls) electrons : 7.13s CPU 2.94s WALL ( 5 calls) update_pot : 0.31s CPU 0.28s WALL ( 4 calls) forces : 0.56s CPU 0.30s WALL ( 5 calls) Called by init_run: wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 0.86s CPU 0.73s WALL ( 31 calls) sum_band : 3.31s CPU 1.10s WALL ( 31 calls) v_of_rho : 0.63s CPU 0.20s WALL ( 35 calls) newd : 2.43s CPU 0.65s WALL ( 35 calls) mix_rho : 0.18s CPU 0.18s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.03s WALL ( 63 calls) regterg : 0.74s CPU 0.69s WALL ( 31 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 31 calls) addusdens : 2.42s CPU 0.68s WALL ( 31 calls) Called by *egterg: h_psi : 0.65s CPU 0.61s WALL ( 116 calls) s_psi : 0.01s CPU 0.01s WALL ( 116 calls) g_psi : 0.00s CPU 0.00s WALL ( 84 calls) rdiaghg : 0.00s CPU 0.01s WALL ( 110 calls) Called by h_psi: h_psi:pot : 0.64s CPU 0.61s WALL ( 116 calls) h_psi:calbec : 0.03s CPU 0.03s WALL ( 116 calls) vloc_psi : 0.60s CPU 0.57s WALL ( 116 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 116 calls) General routines calbec : 0.08s CPU 0.04s WALL ( 167 calls) fft : 0.97s CPU 0.67s WALL ( 313 calls) ffts : 0.21s CPU 0.09s WALL ( 66 calls) fftw : 0.83s CPU 0.57s WALL ( 679 calls) interpolate : 0.39s CPU 0.26s WALL ( 66 calls) davcio : 0.00s CPU 0.00s WALL ( 5 calls) PWSCF : 9.31s CPU 4.61s WALL This run was terminated on: 23:55:50 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=