Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:52:57 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 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) = 1.8897 a.u. unit-cell volume = 326.9061 (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)= 1.889726 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 2.893336 2.893336 ) a(2) = ( 2.893336 0.000000 2.893336 ) a(3) = ( 2.893336 2.893336 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.172811 0.172811 0.172811 ) b(2) = ( 0.172811 -0.172811 0.172811 ) b(3) = ( 0.172811 0.172811 -0.172811 ) PseudoPot. # 1 for Ge read from file: /home/fs395/scratch/QE/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) = ( 1.4466680 1.4466680 1.4466680 ) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0216014 0.0216014 0.0216014), wk = 0.0625000 k( 2) = ( 0.0648041 0.0648041 -0.0216014), wk = 0.1875000 k( 3) = ( -0.0648041 -0.0648041 0.1080068), wk = 0.1875000 k( 4) = ( -0.0216014 -0.0216014 0.0648041), wk = 0.1875000 k( 5) = ( 0.1080068 0.0216014 0.0216014), wk = 0.1875000 k( 6) = ( -0.0216014 -0.1080068 0.1512095), wk = 0.3750000 k( 7) = ( 0.0216014 -0.0648041 0.1080068), wk = 0.3750000 k( 8) = ( -0.1512095 0.0216014 0.0216014), wk = 0.1875000 k( 9) = ( 0.0648041 0.0648041 0.0648041), wk = 0.0625000 k( 10) = ( -0.0648041 -0.0648041 0.1944123), wk = 0.1875000 Dense grid: 3839 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 3.79MB 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 0.7 secs per-process dynamical memory: 4.4 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 1.0 secs total energy = -328.23132086 Ry Harris-Foulkes estimate = -328.23718998 Ry estimated scf accuracy < 0.03036775 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 1.2 secs total energy = -328.23183496 Ry Harris-Foulkes estimate = -328.23201008 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 1.4 secs total energy = -328.23190201 Ry Harris-Foulkes estimate = -328.23189879 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 1.6 secs End of self-consistent calculation k = 0.0216 0.0216 0.0216 ( 513 PWs) bands (ev): -6.8762 2.7542 4.9215 4.9215 6.0125 8.2132 8.2132 8.5858 k = 0.0648 0.0648-0.0216 ( 501 PWs) bands (ev): -5.9805 -0.2092 2.8444 4.3685 6.6694 8.9758 9.1526 10.7856 k =-0.0648-0.0648 0.1080 ( 492 PWs) bands (ev): -5.0472 -2.0032 2.7175 3.6023 6.4777 8.7824 9.6777 12.3240 k =-0.0216-0.0216 0.0648 ( 498 PWs) bands (ev): -6.4115 1.0178 3.8036 3.9041 7.0577 7.6964 9.7151 10.0130 k = 0.1080 0.0216 0.0216 ( 490 PWs) bands (ev): -5.5029 -0.7997 2.5791 3.0188 6.5570 7.8588 10.8642 11.5350 k =-0.0216-0.1080 0.1512 ( 494 PWs) bands (ev): -4.1071 -2.6352 1.3966 2.3769 7.5093 9.3290 10.2822 12.0931 k = 0.0216-0.0648 0.1080 ( 494 PWs) bands (ev): -5.1637 -1.4673 1.9259 3.2883 7.5389 8.6175 10.1160 11.2503 k =-0.1512 0.0216 0.0216 ( 486 PWs) bands (ev): -4.2034 -2.5746 1.9318 2.5450 6.2053 7.2026 12.8217 13.2751 k = 0.0648 0.0648 0.0648 ( 492 PWs) bands (ev): -5.6244 -1.2493 4.0527 4.0527 5.3610 9.0089 9.0089 12.4683 k =-0.0648-0.0648 0.1944 ( 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 = -328.23190976 Ry Harris-Foulkes estimate = -328.23190985 Ry estimated scf accuracy < 0.00000063 Ry total all-electron energy = -8395.996669 Ry The total energy is the sum of the following terms: one-electron contribution = 4.98589848 Ry hartree contribution = 1.21037935 Ry xc contribution = -32.27007031 Ry ewald contribution = -15.76351191 Ry one-center paw contrib. = -286.39464573 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 = -328.2319097620 Ry new trust radius = 0.0004739637 bohr new conv_thr = 0.0000010000 Ry new unit-cell volume = 326.77762 a.u.^3 ( 48.42345 Ang^3 ) density = 4.97989 g/cm^3 CELL_PARAMETERS (alat= 1.88972599) -0.000000000 2.892956709 2.892956709 2.892956709 -0.000000000 2.892956709 2.892956709 2.892956709 -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 7.99685, renormalised to 8.00000 total cpu time spent up to now is 2.8 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 = 1.21E-10, avg # of iterations = 2.0 negative rho (up, down): 4.525E-02 0.000E+00 total cpu time spent up to now is 3.1 secs End of self-consistent calculation k = 0.0216 0.0216 0.0216 ( 513 PWs) bands (ev): -6.8728 2.7612 4.9266 4.9266 6.0205 8.2191 8.2191 8.5929 k = 0.0648 0.0648-0.0216 ( 501 PWs) bands (ev): -5.9768 -0.2036 2.8490 4.3734 6.6770 8.9818 9.1593 10.7936 k =-0.0648-0.0648 0.1080 ( 492 PWs) bands (ev): -5.0430 -1.9985 2.7223 3.6069 6.4851 8.7887 9.6839 12.3322 k =-0.0216-0.0216 0.0648 ( 498 PWs) bands (ev): -6.4079 1.0241 3.8086 3.9087 7.0648 7.7034 9.7217 10.0201 k = 0.1080 0.0216 0.0216 ( 490 PWs) bands (ev): -5.4990 -0.7939 2.5835 3.0231 6.5633 7.8659 10.8717 11.5422 k =-0.0216-0.1080 0.1512 ( 494 PWs) bands (ev): -4.1026 -2.6301 1.4005 2.3810 7.5160 9.3364 10.2893 12.1011 k = 0.0216-0.0648 0.1080 ( 494 PWs) bands (ev): -5.1596 -1.4620 1.9301 3.2928 7.5462 8.6241 10.1230 11.2576 k =-0.1512 0.0216 0.0216 ( 486 PWs) bands (ev): -4.1990 -2.5695 1.9358 2.5491 6.2115 7.2091 12.8303 13.2831 k = 0.0648 0.0648 0.0648 ( 492 PWs) bands (ev): -5.6205 -1.2444 4.0574 4.0574 5.3689 9.0148 9.0148 12.4768 k =-0.0648-0.0648 0.1944 ( 495 PWs) bands (ev): -4.5961 -2.1864 1.3749 3.3047 6.8315 10.1006 10.8106 11.8160 the Fermi energy is 5.0417 ev ! total energy = -328.23191048 Ry Harris-Foulkes estimate = -328.23000653 Ry estimated scf accuracy < 9.8E-09 Ry total all-electron energy = -8395.996669 Ry The total energy is the sum of the following terms: one-electron contribution = 4.98859345 Ry hartree contribution = 1.21001549 Ry xc contribution = -32.27025092 Ry ewald contribution = -15.76557831 Ry one-center paw contrib. = -286.39473022 Ry smearing contrib. (-TS) = 0.00004003 Ry convergence has been achieved in 1 iterations negative rho (up, down): 4.525E-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): 4.525E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.65 -0.00000442 -0.00000000 -0.00000000 -0.65 -0.00 -0.00 -0.00000000 -0.00000442 -0.00000000 -0.00 -0.65 -0.00 -0.00000000 -0.00000000 -0.00000442 -0.00 -0.00 -0.65 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -328.2319097620 Ry enthalpy new = -328.2319104843 Ry CASE: enthalpy_new < enthalpy_old WARNING: bfgs curvature condition failed, Theta= 0.949 new trust radius = 0.0007108989 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 326.58490 a.u.^3 ( 48.39489 Ang^3 ) density = 4.98283 g/cm^3 CELL_PARAMETERS (alat= 1.88972599) -0.000000000 2.892387865 2.892387865 2.892387865 -0.000000000 2.892387865 2.892387865 2.892387865 -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= -0.021243 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000010 0.000000 Check: negative starting charge= -0.021240 negative rho (up, down): 4.525E-02 0.000E+00 extrapolated charge 7.99528, renormalised to 8.00000 total cpu time spent up to now is 4.3 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 = 7.93E-11, avg # of iterations = 2.0 negative rho (up, down): 4.528E-02 0.000E+00 total cpu time spent up to now is 4.6 secs End of self-consistent calculation k = 0.0216 0.0216 0.0216 ( 513 PWs) bands (ev): -6.8707 2.7685 4.9322 4.9322 6.0292 8.2259 8.2259 8.6009 k = 0.0648 0.0648-0.0216 ( 501 PWs) bands (ev): -5.9741 -0.1982 2.8537 4.3787 6.6854 8.9889 9.1668 10.8025 k =-0.0648-0.0648 0.1080 ( 492 PWs) bands (ev): -5.0397 -1.9944 2.7273 3.6118 6.4930 8.7956 9.6911 12.3411 k =-0.0216-0.0216 0.0648 ( 498 PWs) bands (ev): -6.4055 1.0305 3.8138 3.9138 7.0725 7.7112 9.7294 10.0281 k = 0.1080 0.0216 0.0216 ( 490 PWs) bands (ev): -5.4961 -0.7884 2.5878 3.0276 6.5697 7.8736 10.8801 11.5508 k =-0.0216-0.1080 0.1513 ( 494 PWs) bands (ev): -4.0988 -2.6256 1.4041 2.3852 7.5232 9.3446 10.2971 12.1104 k = 0.0216-0.0648 0.1080 ( 494 PWs) bands (ev): -5.1565 -1.4571 1.9343 3.2975 7.5544 8.6315 10.1306 11.2661 k =-0.1513 0.0216 0.0216 ( 486 PWs) bands (ev): -4.1953 -2.5649 1.9397 2.5534 6.2178 7.2159 12.8404 13.2929 k = 0.0648 0.0648 0.0648 ( 492 PWs) bands (ev): -5.6176 -1.2399 4.0626 4.0626 5.3771 9.0217 9.0217 12.4859 k =-0.0648-0.0648 0.1945 ( 495 PWs) bands (ev): -4.5926 -2.1819 1.3786 3.3094 6.8386 10.1093 10.8186 11.8254 the Fermi energy is 5.0473 ev ! total energy = -328.23191110 Ry Harris-Foulkes estimate = -328.22905334 Ry estimated scf accuracy < 6.4E-09 Ry total all-electron energy = -8395.996670 Ry The total energy is the sum of the following terms: one-electron contribution = 4.99296827 Ry hartree contribution = 1.20961005 Ry xc contribution = -32.27091514 Ry ewald contribution = -15.76867892 Ry one-center paw contrib. = -286.39493512 Ry smearing contrib. (-TS) = 0.00003975 Ry convergence has been achieved in 1 iterations negative rho (up, down): 4.528E-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): 4.528E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.23 -0.00000159 -0.00000000 0.00000000 -0.23 -0.00 0.00 -0.00000000 -0.00000159 0.00000000 -0.00 -0.23 0.00 0.00000000 0.00000000 -0.00000159 0.00 0.00 -0.23 bfgs converged in 3 scf cycles and 2 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) End of BFGS Geometry Optimization Final enthalpy = -328.2319111033 Ry Begin final coordinates new unit-cell volume = 326.58490 a.u.^3 ( 48.39489 Ang^3 ) density = 4.98283 g/cm^3 CELL_PARAMETERS (alat= 1.88972599) -0.000000000 2.892387865 2.892387865 2.892387865 -0.000000000 2.892387865 2.892387865 2.892387865 -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) = 1.8897 a.u. unit-cell volume = 326.5849 (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-08 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)= 1.889726 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 2.892388 2.892388 ) a(2) = ( 2.892388 -0.000000 2.892388 ) a(3) = ( 2.892388 2.892388 -0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.172868 0.172868 0.172868 ) b(2) = ( 0.172868 -0.172868 0.172868 ) b(3) = ( 0.172868 0.172868 -0.172868 ) PseudoPot. # 1 for Ge read from file: /home/fs395/scratch/QE/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) = ( 1.4461939 1.4461939 1.4461939 ) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0216084 0.0216084 0.0216084), wk = 0.0625000 k( 2) = ( 0.0648253 0.0648253 -0.0216084), wk = 0.1875000 k( 3) = ( -0.0648253 -0.0648253 0.1080422), wk = 0.1875000 k( 4) = ( -0.0216084 -0.0216084 0.0648253), wk = 0.1875000 k( 5) = ( 0.1080422 0.0216084 0.0216084), wk = 0.1875000 k( 6) = ( -0.0216084 -0.1080422 0.1512591), wk = 0.3750000 k( 7) = ( 0.0216084 -0.0648253 0.1080422), wk = 0.3750000 k( 8) = ( -0.1512591 0.0216084 0.0216084), wk = 0.1875000 k( 9) = ( 0.0648253 0.0648253 0.0648253), wk = 0.0625000 k( 10) = ( -0.0648253 -0.0648253 0.1944760), wk = 0.1875000 Dense grid: 3839 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 3.78MB Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.021240 starting charge 7.99847, renormalised to 8.00000 negative rho (up, down): 2.124E-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 5.8 secs per-process dynamical memory: 6.2 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.1 negative rho (up, down): 3.927E-02 0.000E+00 total cpu time spent up to now is 6.1 secs total energy = -328.23127196 Ry Harris-Foulkes estimate = -328.23767359 Ry estimated scf accuracy < 0.03101454 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 1.0 negative rho (up, down): 4.599E-02 0.000E+00 total cpu time spent up to now is 6.3 secs total energy = -328.23180487 Ry Harris-Foulkes estimate = -328.23199722 Ry estimated scf accuracy < 0.00171387 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): 4.582E-02 0.000E+00 total cpu time spent up to now is 6.5 secs total energy = -328.23186386 Ry Harris-Foulkes estimate = -328.23185890 Ry estimated scf accuracy < 0.00001344 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): 4.526E-02 0.000E+00 total cpu time spent up to now is 6.6 secs total energy = -328.23187016 Ry Harris-Foulkes estimate = -328.23187020 Ry estimated scf accuracy < 0.00000054 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-09, avg # of iterations = 2.0 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 6.8 secs total energy = -328.23187025 Ry Harris-Foulkes estimate = -328.23187027 Ry estimated scf accuracy < 0.00000005 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-10, avg # of iterations = 2.0 negative rho (up, down): 4.520E-02 0.000E+00 total cpu time spent up to now is 7.0 secs End of self-consistent calculation k = 0.0216 0.0216 0.0216 ( 513 PWs) bands (ev): -6.8719 2.7675 4.9321 4.9321 6.0279 8.2249 8.2249 8.5997 k = 0.0648 0.0648-0.0216 ( 497 PWs) bands (ev): -5.9752 -0.1989 2.8528 4.3787 6.6840 8.9879 9.1675 10.8012 k =-0.0648-0.0648 0.1080 ( 492 PWs) bands (ev): -5.0408 -1.9955 2.7263 3.6114 6.4915 8.7939 9.6897 12.3391 k =-0.0216-0.0216 0.0648 ( 498 PWs) bands (ev): -6.4067 1.0296 3.8131 3.9133 7.0711 7.7099 9.7285 10.0268 k = 0.1080 0.0216 0.0216 ( 490 PWs) bands (ev): -5.4973 -0.7893 2.5869 3.0270 6.5676 7.8718 10.8787 11.5500 k =-0.0216-0.1080 0.1513 ( 494 PWs) bands (ev): -4.0998 -2.6266 1.4029 2.3843 7.5213 9.3431 10.2953 12.1092 k = 0.0216-0.0648 0.1080 ( 490 PWs) bands (ev): -5.1575 -1.4580 1.9334 3.2969 7.5531 8.6303 10.1290 11.2656 k =-0.1513 0.0216 0.0216 ( 482 PWs) bands (ev): -4.1963 -2.5658 1.9388 2.5528 6.2155 7.2162 12.8398 13.2933 k = 0.0648 0.0648 0.0648 ( 492 PWs) bands (ev): -5.6187 -1.2411 4.0623 4.0623 5.3751 9.0203 9.0203 12.4835 k =-0.0648-0.0648 0.1945 ( 487 PWs) bands (ev): -4.5935 -2.1826 1.3776 3.3092 6.8380 10.1098 10.8201 11.8261 the Fermi energy is 5.0472 ev ! total energy = -328.23187026 Ry Harris-Foulkes estimate = -328.23187026 Ry estimated scf accuracy < 4.9E-10 Ry total all-electron energy = -8395.996629 Ry The total energy is the sum of the following terms: one-electron contribution = 4.99330785 Ry hartree contribution = 1.20913996 Ry xc contribution = -32.27082136 Ry ewald contribution = -15.76867892 Ry one-center paw contrib. = -286.39485774 Ry smearing contrib. (-TS) = 0.00003995 Ry convergence has been achieved in 6 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= -0.30 -0.00000205 0.00000000 0.00000000 -0.30 0.00 0.00 0.00000000 -0.00000205 -0.00000000 0.00 -0.30 -0.00 -0.00000000 -0.00000000 -0.00000205 -0.00 -0.00 -0.30 Writing output data file pwscf.save init_run : 1.49s CPU 0.93s WALL ( 2 calls) electrons : 10.12s CPU 2.73s WALL ( 4 calls) update_pot : 0.96s CPU 0.72s WALL ( 2 calls) forces : 0.81s CPU 0.66s WALL ( 4 calls) stress : 2.02s CPU 1.64s WALL ( 4 calls) Called by init_run: wfcinit : 0.32s CPU 0.08s WALL ( 2 calls) potinit : 0.44s CPU 0.19s WALL ( 2 calls) Called by electrons: c_bands : 6.52s CPU 1.65s WALL ( 15 calls) sum_band : 1.28s CPU 0.35s WALL ( 15 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 16 calls) newd : 0.15s CPU 0.04s WALL ( 16 calls) PAW_pot : 2.98s CPU 0.86s WALL ( 18 calls) mix_rho : 0.00s CPU 0.00s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.05s WALL ( 420 calls) cegterg : 6.20s CPU 1.56s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.00s WALL ( 170 calls) addusdens : 0.14s CPU 0.04s WALL ( 15 calls) Called by *egterg: h_psi : 5.32s CPU 1.34s WALL ( 531 calls) s_psi : 0.20s CPU 0.05s WALL ( 531 calls) g_psi : 0.03s CPU 0.01s WALL ( 361 calls) cdiaghg : 0.23s CPU 0.06s WALL ( 461 calls) Called by h_psi: h_psi:pot : 5.30s CPU 1.33s WALL ( 531 calls) h_psi:calbec : 0.19s CPU 0.05s WALL ( 531 calls) vloc_psi : 4.90s CPU 1.23s WALL ( 531 calls) add_vuspsi : 0.20s CPU 0.05s WALL ( 531 calls) General routines calbec : 0.36s CPU 0.09s WALL ( 901 calls) fft : 0.18s CPU 0.08s WALL ( 315 calls) fftw : 5.18s CPU 1.30s WALL ( 7996 calls) davcio : 0.00s CPU 0.00s WALL ( 20 calls) PWSCF : 16.02s CPU 7.14s WALL This run was terminated on: 23:53: 4 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=