Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:13:19 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 version Reading input from paw-vcbfgs.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 Ge.pbe-kjpaw.UPF: wavefunction(s) 4S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 313 313 109 3839 3839 749 bravais-lattice index = 0 lattice parameter (alat) = 7.7324 a.u. unit-cell volume = 326.9062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 80.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 7.732372 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) = ( 0.000000 0.707107 0.707107 ) a(2) = ( 0.707107 0.000000 0.707107 ) a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.707107 0.707107 0.707107 ) b(2) = ( 0.707107 -0.707107 0.707107 ) b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for Ge read from file: /home/giannozz/trunk/espresso/test-suite/..//pseudo/Ge.pbe-kjpaw.UPF MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1207 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 Ge 4.00 72.61000 Ge( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0883883 0.0883883 0.0883883), wk = 0.0625000 k( 2) = ( 0.2651650 0.2651650 -0.0883883), wk = 0.1875000 k( 3) = ( -0.2651650 -0.2651650 0.4419417), wk = 0.1875000 k( 4) = ( -0.0883883 -0.0883883 0.2651650), wk = 0.1875000 k( 5) = ( 0.4419417 0.0883883 0.0883883), wk = 0.1875000 k( 6) = ( -0.0883883 -0.4419417 0.6187184), wk = 0.3750000 k( 7) = ( 0.0883883 -0.2651650 0.4419417), wk = 0.3750000 k( 8) = ( -0.6187184 0.0883883 0.0883883), wk = 0.1875000 k( 9) = ( 0.2651650 0.2651650 0.2651650), wk = 0.0625000 k( 10) = ( -0.2651650 -0.2651650 0.7954951), wk = 0.1875000 Dense grid: 3839 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 6.62 MB Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.021245 starting charge 7.99847, renormalised to 8.00000 negative rho (up, down): 2.125E-02 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 1.3 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 1.8 negative rho (up, down): 3.951E-02 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -328.23170489 Ry Harris-Foulkes estimate = -328.23757398 Ry estimated scf accuracy < 0.03036788 Ry iteration # 2 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 1.0 negative rho (up, down): 4.622E-02 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -328.23221901 Ry Harris-Foulkes estimate = -328.23239412 Ry estimated scf accuracy < 0.00179906 Ry iteration # 3 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 1.9 negative rho (up, down): 4.583E-02 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -328.23228606 Ry Harris-Foulkes estimate = -328.23228284 Ry estimated scf accuracy < 0.00001149 Ry iteration # 4 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 3.0 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 2.7 secs End of self-consistent calculation k = 0.0884 0.0884 0.0884 ( 513 PWs) bands (ev): -6.8762 2.7542 4.9215 4.9215 6.0125 8.2132 8.2132 8.5858 k = 0.2652 0.2652-0.0884 ( 501 PWs) bands (ev): -5.9805 -0.2092 2.8444 4.3685 6.6694 8.9758 9.1526 10.7856 k =-0.2652-0.2652 0.4419 ( 492 PWs) bands (ev): -5.0472 -2.0032 2.7175 3.6023 6.4777 8.7824 9.6777 12.3240 k =-0.0884-0.0884 0.2652 ( 498 PWs) bands (ev): -6.4115 1.0178 3.8036 3.9041 7.0577 7.6964 9.7151 10.0130 k = 0.4419 0.0884 0.0884 ( 490 PWs) bands (ev): -5.5029 -0.7997 2.5791 3.0188 6.5570 7.8588 10.8642 11.5350 k =-0.0884-0.4419 0.6187 ( 494 PWs) bands (ev): -4.1071 -2.6352 1.3966 2.3769 7.5093 9.3290 10.2822 12.0931 k = 0.0884-0.2652 0.4419 ( 494 PWs) bands (ev): -5.1637 -1.4673 1.9259 3.2883 7.5389 8.6175 10.1160 11.2503 k =-0.6187 0.0884 0.0884 ( 486 PWs) bands (ev): -4.2034 -2.5746 1.9318 2.5450 6.2053 7.2026 12.8217 13.2751 k = 0.2652 0.2652 0.2652 ( 492 PWs) bands (ev): -5.6244 -1.2493 4.0527 4.0527 5.3610 9.0089 9.0089 12.4683 k =-0.2652-0.2652 0.7955 ( 495 PWs) bands (ev): -4.6005 -2.1914 1.3709 3.3003 6.8247 10.0928 10.8039 11.8078 the Fermi energy is 5.0366 ev ! total energy = -328.23229381 Ry Harris-Foulkes estimate = -328.23229390 Ry estimated scf accuracy < 0.00000063 Ry total all-electron energy = -8395.997053 Ry The total energy is the sum of the following terms: one-electron contribution = 4.98589730 Ry hartree contribution = 1.21038135 Ry xc contribution = -32.27010673 Ry ewald contribution = -15.76351071 Ry one-center paw contrib. = -286.39499538 Ry smearing contrib. (-TS) = 0.00004036 Ry convergence has been achieved in 4 iterations negative rho (up, down): 4.519E-02 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure negative rho (up, down): 4.519E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.77 -0.00000524 0.00000000 0.00000000 -0.77 0.00 0.00 -0.00000000 -0.00000524 0.00000000 -0.00 -0.77 0.00 -0.00000000 0.00000000 -0.00000524 -0.00 0.00 -0.77 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -328.2322938106 Ry new trust radius = 0.0004736136 bohr new conv_thr = 0.0000010000 Ry new unit-cell volume = 326.77779 a.u.^3 ( 48.42347 Ang^3 ) density = 4.97989 g/cm^3 CELL_PARAMETERS (angstrom) -0.000000000 2.892956989 2.892956989 2.892956989 0.000000000 2.892956989 2.892956989 2.892956989 0.000000000 ATOMIC_POSITIONS (crystal) Ge 0.000000000 0.000000000 0.000000000 Ge 0.250000000 0.250000000 0.250000000 Writing output data file pwscf.save Check: negative starting charge= -0.021245 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000010 0.000000 Check: negative starting charge= -0.021243 negative rho (up, down): 4.518E-02 0.000E+00 extrapolated charge 7.99686, renormalised to 8.00000 total cpu time spent up to now is 4.5 secs per-process dynamical memory: 6.9 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 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 = 6.05E-11, avg # of iterations = 2.0 negative rho (up, down): 4.520E-02 0.000E+00 total cpu time spent up to now is 5.0 secs End of self-consistent calculation k = 0.0884 0.0884 0.0884 ( 513 PWs) bands (ev): -6.8737 2.7601 4.9263 4.9263 6.0195 8.2189 8.2189 8.5925 k = 0.2652 0.2652-0.0884 ( 501 PWs) bands (ev): -5.9777 -0.2045 2.8487 4.3731 6.6762 8.9816 9.1590 10.7932 k =-0.2652-0.2652 0.4420 ( 492 PWs) bands (ev): -5.0440 -1.9993 2.7219 3.6066 6.4843 8.7885 9.6837 12.3319 k =-0.0884-0.0884 0.2652 ( 498 PWs) bands (ev): -6.4088 1.0231 3.8082 3.9085 7.0642 7.7028 9.7214 10.0198 k = 0.4420 0.0884 0.0884 ( 490 PWs) bands (ev): -5.5000 -0.7950 2.5832 3.0229 6.5629 7.8653 10.8713 11.5419 k =-0.0884-0.4420 0.6188 ( 494 PWs) bands (ev): -4.1036 -2.6312 1.4003 2.3808 7.5156 9.3359 10.2891 12.1007 k = 0.0884-0.2652 0.4420 ( 494 PWs) bands (ev): -5.1606 -1.4630 1.9299 3.2925 7.5456 8.6238 10.1228 11.2573 k =-0.6188 0.0884 0.0884 ( 486 PWs) bands (ev): -4.2000 -2.5705 1.9356 2.5489 6.2112 7.2087 12.8299 13.2828 k = 0.2652 0.2652 0.2652 ( 492 PWs) bands (ev): -5.6215 -1.2452 4.0572 4.0572 5.3679 9.0146 9.0146 12.4766 k =-0.2652-0.2652 0.7956 ( 495 PWs) bands (ev): -4.5971 -2.1873 1.3747 3.3045 6.8309 10.1001 10.8104 11.8156 the Fermi energy is 5.0414 ev ! total energy = -328.23229451 Ry Harris-Foulkes estimate = -328.23039182 Ry estimated scf accuracy < 4.9E-09 Ry total all-electron energy = -8395.997053 Ry The total energy is the sum of the following terms: one-electron contribution = 4.98876100 Ry hartree contribution = 1.21013938 Ry xc contribution = -32.27054208 Ry ewald contribution = -15.76557558 Ry one-center paw contrib. = -286.39511735 Ry smearing contrib. (-TS) = 0.00004012 Ry convergence has been achieved in 1 iterations negative rho (up, down): 4.520E-02 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure negative rho (up, down): 4.520E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.49 -0.00000330 0.00000000 0.00000000 -0.49 0.00 0.00 0.00000000 -0.00000330 0.00000000 0.00 -0.49 0.00 0.00000000 0.00000000 -0.00000330 0.00 0.00 -0.49 bfgs converged in 2 scf cycles and 1 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) End of BFGS Geometry Optimization Final enthalpy = -328.2322945116 Ry Begin final coordinates new unit-cell volume = 326.77779 a.u.^3 ( 48.42347 Ang^3 ) density = 4.97989 g/cm^3 CELL_PARAMETERS (angstrom) -0.000000000 2.892956989 2.892956989 2.892956989 0.000000000 2.892956989 2.892956989 2.892956989 0.000000000 ATOMIC_POSITIONS (crystal) Ge 0.000000000 0.000000000 0.000000000 Ge 0.250000000 0.250000000 0.250000000 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 313 313 109 3839 3839 749 bravais-lattice index = 0 lattice parameter (alat) = 7.7324 a.u. unit-cell volume = 326.7778 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 80.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 7.732372 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) = ( -0.000000 0.707014 0.707014 ) a(2) = ( 0.707014 0.000000 0.707014 ) a(3) = ( 0.707014 0.707014 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.707199 0.707199 0.707199 ) b(2) = ( 0.707199 -0.707199 0.707199 ) b(3) = ( 0.707199 0.707199 -0.707199 ) PseudoPot. # 1 for Ge read from file: /home/giannozz/trunk/espresso/test-suite/..//pseudo/Ge.pbe-kjpaw.UPF MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1207 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 Ge 4.00 72.61000 Ge( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.3535071 0.3535071 0.3535071 ) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0883999 0.0883999 0.0883999), wk = 0.0625000 k( 2) = ( 0.2651998 0.2651998 -0.0883999), wk = 0.1875000 k( 3) = ( -0.2651998 -0.2651998 0.4419996), wk = 0.1875000 k( 4) = ( -0.0883999 -0.0883999 0.2651998), wk = 0.1875000 k( 5) = ( 0.4419996 0.0883999 0.0883999), wk = 0.1875000 k( 6) = ( -0.0883999 -0.4419996 0.6187995), wk = 0.3750000 k( 7) = ( 0.0883999 -0.2651998 0.4419996), wk = 0.3750000 k( 8) = ( -0.6187995 0.0883999 0.0883999), wk = 0.1875000 k( 9) = ( 0.2651998 0.2651998 0.2651998), wk = 0.0625000 k( 10) = ( -0.2651998 -0.2651998 0.7955993), wk = 0.1875000 Dense grid: 3839 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 6.65 MB Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.021243 starting charge 7.99847, renormalised to 8.00000 negative rho (up, down): 2.125E-02 0.000E+00 Starting wfc are 8 randomized atomic wfcs Writing output data file pwscf.save total cpu time spent up to now is 6.9 secs per-process dynamical memory: 8.1 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.9 negative rho (up, down): 3.927E-02 0.000E+00 total cpu time spent up to now is 7.4 secs total energy = -328.23169771 Ry Harris-Foulkes estimate = -328.23808677 Ry estimated scf accuracy < 0.03099255 Ry iteration # 2 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.87E-04, avg # of iterations = 1.0 negative rho (up, down): 4.600E-02 0.000E+00 total cpu time spent up to now is 7.7 secs total energy = -328.23222929 Ry Harris-Foulkes estimate = -328.23242147 Ry estimated scf accuracy < 0.00171376 Ry iteration # 3 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 1.0 negative rho (up, down): 4.583E-02 0.000E+00 total cpu time spent up to now is 8.0 secs total energy = -328.23228817 Ry Harris-Foulkes estimate = -328.23228322 Ry estimated scf accuracy < 0.00001342 Ry iteration # 4 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 2.3 negative rho (up, down): 4.522E-02 0.000E+00 total cpu time spent up to now is 8.3 secs End of self-consistent calculation k = 0.0884 0.0884 0.0884 ( 513 PWs) bands (ev): -6.8748 2.7592 4.9255 4.9255 6.0183 8.2177 8.2177 8.5910 k = 0.2652 0.2652-0.0884 ( 501 PWs) bands (ev): -5.9787 -0.2055 2.8475 4.3723 6.6749 8.9804 9.1573 10.7912 k =-0.2652-0.2652 0.4420 ( 492 PWs) bands (ev): -5.0449 -2.0004 2.7207 3.6057 6.4828 8.7867 9.6824 12.3296 k =-0.0884-0.0884 0.2652 ( 498 PWs) bands (ev): -6.4098 1.0222 3.8072 3.9076 7.0627 7.7015 9.7203 10.0182 k = 0.4420 0.0884 0.0884 ( 490 PWs) bands (ev): -5.5009 -0.7959 2.5820 3.0219 6.5608 7.8636 10.8696 11.5408 k =-0.0884-0.4420 0.6188 ( 494 PWs) bands (ev): -4.1045 -2.6320 1.3989 2.3796 7.5137 9.3343 10.2870 12.0991 k = 0.0884-0.2652 0.4420 ( 494 PWs) bands (ev): -5.1615 -1.4639 1.9285 3.2915 7.5442 8.6221 10.1207 11.2559 k =-0.6188 0.0884 0.0884 ( 486 PWs) bands (ev): -4.2009 -2.5714 1.9343 2.5479 6.2089 7.2067 12.8283 13.2817 k = 0.2652 0.2652 0.2652 ( 492 PWs) bands (ev): -5.6224 -1.2463 4.0563 4.0563 5.3662 9.0133 9.0133 12.4736 k =-0.2652-0.2652 0.7956 ( 495 PWs) bands (ev): -4.5980 -2.1883 1.3732 3.3035 6.8291 10.0984 10.8092 11.8139 the Fermi energy is 5.0406 ev ! total energy = -328.23229450 Ry Harris-Foulkes estimate = -328.23229453 Ry estimated scf accuracy < 0.00000054 Ry total all-electron energy = -8395.997053 Ry The total energy is the sum of the following terms: one-electron contribution = 4.98883334 Ry hartree contribution = 1.20999621 Ry xc contribution = -32.27046829 Ry ewald contribution = -15.76557558 Ry one-center paw contrib. = -286.39512037 Ry smearing contrib. (-TS) = 0.00004021 Ry convergence has been achieved in 4 iterations negative rho (up, down): 4.522E-02 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure negative rho (up, down): 4.522E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.52 -0.00000356 0.00000000 0.00000000 -0.52 0.00 0.00 0.00000000 -0.00000356 0.00000000 0.00 -0.52 0.00 0.00000000 0.00000000 -0.00000356 0.00 0.00 -0.52 Writing output data file pwscf.save init_run : 1.86s CPU 1.87s WALL ( 2 calls) electrons : 3.25s CPU 3.32s WALL ( 3 calls) update_pot : 0.60s CPU 0.60s WALL ( 1 calls) forces : 0.68s CPU 0.68s WALL ( 3 calls) stress : 1.36s CPU 1.36s WALL ( 3 calls) Called by init_run: wfcinit : 0.09s CPU 0.10s WALL ( 2 calls) potinit : 0.43s CPU 0.44s WALL ( 2 calls) Called by electrons: c_bands : 1.41s CPU 1.42s WALL ( 11 calls) sum_band : 0.32s CPU 0.31s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 12 calls) newd : 0.04s CPU 0.04s WALL ( 12 calls) PAW_pot : 1.97s CPU 1.98s WALL ( 13 calls) mix_rho : 0.00s CPU 0.00s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 310 calls) cegterg : 1.38s CPU 1.38s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 120 calls) addusdens : 0.04s CPU 0.04s WALL ( 11 calls) Called by *egterg: h_psi : 1.23s CPU 1.20s WALL ( 409 calls) s_psi : 0.03s CPU 0.04s WALL ( 409 calls) g_psi : 0.01s CPU 0.01s WALL ( 279 calls) cdiaghg : 0.05s CPU 0.06s WALL ( 359 calls) Called by h_psi: h_psi:pot : 1.23s CPU 1.20s WALL ( 409 calls) h_psi:calbec : 0.05s CPU 0.05s WALL ( 409 calls) vloc_psi : 1.12s CPU 1.11s WALL ( 409 calls) add_vuspsi : 0.05s CPU 0.04s WALL ( 409 calls) General routines calbec : 0.09s CPU 0.09s WALL ( 679 calls) fft : 0.09s CPU 0.07s WALL ( 235 calls) fftw : 1.18s CPU 1.19s WALL ( 6098 calls) PWSCF : 8.43s CPU 8.52s WALL This run was terminated on: 10:13:28 12Jul2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=