Program PWSCF v.5.0.2 (svn rev. 9392) starts on 5Feb2014 at 12: 3: 4 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.php Parallel version (MPI), running on 1 processors 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 Waiting for input... Reading input from standard input Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 587 291 99 8949 3151 675 Title: li-metal bravais-lattice index = 3 lattice parameter (alat) = 6.5970 a.u. unit-cell volume = 143.5521 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 1.00 number of Kohn-Sham states= 5 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW GGX GGC ( 1 4 2 2 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 6.597000 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 0.500000 ) a(2) = ( 0.500000 -0.500000 0.500000 ) a(3) = ( 0.500000 0.500000 -0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.000000 1.000000 1.000000 ) b(2) = ( 1.000000 0.000000 1.000000 ) b(3) = ( 1.000000 1.000000 0.000000 ) PseudoPot. # 1 for Li read from file: /share/apps/espresso-5.0.2/pseudo/Li.pw91-n-van.UPF MD5 check sum: 119145f12e703cd36c61614d14ad57ce Pseudo is Ultrasoft + core correction, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 751 points, 2 beta functions with: l(1) = 1 l(2) = 1 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 atomic species valence mass pseudopotential Li 1.00 6.94100 Li( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 286 Marzari-Vanderbilt smearing, width (Ry)= 0.0150 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 8949 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 3151 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 414, 5) NL pseudopotentials 0.04 Mb ( 414, 6) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.07 Mb ( 8949) G-vector shells 0.07 Mb ( 8949) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 5, 5) Each matrix 0.00 Mb ( 6, 5) Arrays for rho mixing 3.30 Mb ( 27000, 8) Initial potential from superposition of free atoms starting charge 0.99497, renormalised to 1.00000 Starting wfc are 4 randomized atomic wfcs total cpu time spent up to now is 1.4 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.45E-05, avg # of iterations = 7.1 total cpu time spent up to now is 6.2 secs total energy = -1.82426283 Ry Harris-Foulkes estimate = -1.82431720 Ry estimated scf accuracy < 0.00014989 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.50E-05, avg # of iterations = 3.0 total cpu time spent up to now is 7.6 secs total energy = -1.82426153 Ry Harris-Foulkes estimate = -1.82426587 Ry estimated scf accuracy < 0.00001235 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.24E-06, avg # of iterations = 3.2 total cpu time spent up to now is 8.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 0.6263 ev ! total energy = -1.82426227 Ry Harris-Foulkes estimate = -1.82426227 Ry estimated scf accuracy < 6.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 0.41549396 Ry hartree contribution = 0.00139177 Ry xc contribution = -1.68943047 Ry ewald contribution = -0.55164976 Ry smearing contrib. (-TS) = -0.00006778 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 5.41 0.00003675 -0.00000000 -0.00000000 5.41 -0.00 -0.00 -0.00000000 0.00003675 -0.00000000 -0.00 5.41 -0.00 -0.00000000 -0.00000000 0.00003675 -0.00 -0.00 5.41 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -1.8242622721 Ry new trust radius = 0.0022016403 bohr new conv_thr = 0.0000010000 Ry new unit-cell volume = 143.94811 a.u.^3 ( 21.33091 Ang^3 ) CELL_PARAMETERS (alat= 6.59700000) -0.500459390 0.500459390 0.500459390 0.500459390 -0.500459390 0.500459390 0.500459390 0.500459390 -0.500459390 ATOMIC_POSITIONS (alat) Li 0.000000000 0.000000000 0.000000000 Writing output data file files_vcrelax2.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 1.00274, renormalised to 1.00000 total cpu time spent up to now is 11.8 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 4.08E-11, avg # of iterations = 3.5 total cpu time spent up to now is 14.6 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 0.6136 ev ! total energy = -1.82427667 Ry Harris-Foulkes estimate = -1.82557396 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.41466111 Ry hartree contribution = 0.00138029 Ry xc contribution = -1.68910699 Ry ewald contribution = -0.55114338 Ry smearing contrib. (-TS) = -0.00006770 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 5.06 0.00003442 0.00000000 0.00000000 5.06 0.00 0.00 0.00000000 0.00003442 0.00000000 0.00 5.06 0.00 0.00000000 0.00000000 0.00003442 0.00 0.00 5.06 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -1.8242622721 Ry enthalpy new = -1.8242766730 Ry CASE: enthalpy_new < enthalpy_old WARNING: bfgs curvature condition failed, Theta= 0.853 new trust radius = 0.0024229166 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 144.38460 a.u.^3 ( 21.39559 Ang^3 ) CELL_PARAMETERS (alat= 6.59700000) -0.500964719 0.500964719 0.500964719 0.500964719 -0.500964719 0.500964719 0.500964719 0.500964719 -0.500964719 ATOMIC_POSITIONS (alat) Li 0.000000000 0.000000000 0.000000000 Writing output data file files_vcrelax2.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 1.00301, renormalised to 1.00000 total cpu time spent up to now is 17.3 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 1.80E-10, avg # of iterations = 3.3 total cpu time spent up to now is 20.0 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 0.6046 ev ! total energy = -1.82429108 Ry Harris-Foulkes estimate = -1.82571529 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 0.41371829 Ry hartree contribution = 0.00137350 Ry xc contribution = -1.68872782 Ry ewald contribution = -0.55058743 Ry smearing contrib. (-TS) = -0.00006762 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 4.64 0.00003155 -0.00000000 -0.00000000 4.64 -0.00 -0.00 -0.00000000 0.00003155 -0.00000000 -0.00 4.64 -0.00 -0.00000000 -0.00000000 0.00003155 -0.00 -0.00 4.64 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -1.8242766730 Ry enthalpy new = -1.8242910789 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0036362093 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 145.04098 a.u.^3 ( 21.49286 Ang^3 ) CELL_PARAMETERS (alat= 6.59700000) -0.501722713 0.501722713 0.501722713 0.501722713 -0.501722713 0.501722713 0.501722713 0.501722713 -0.501722713 ATOMIC_POSITIONS (alat) Li 0.000000000 0.000000000 0.000000000 Writing output data file files_vcrelax2.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 1.00450, renormalised to 1.00000 total cpu time spent up to now is 22.7 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 4.11E-10, avg # of iterations = 3.3 total cpu time spent up to now is 25.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 0.5893 ev ! total energy = -1.82431041 Ry Harris-Foulkes estimate = -1.82643979 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.41230980 Ry hartree contribution = 0.00136340 Ry xc contribution = -1.68816050 Ry ewald contribution = -0.54975562 Ry smearing contrib. (-TS) = -0.00006750 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 4.02 0.00002729 0.00000000 0.00000000 4.02 0.00 0.00 0.00000000 0.00002729 0.00000000 0.00 4.02 0.00 0.00000000 0.00000000 0.00002729 0.00 0.00 4.02 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -1.8242910789 Ry enthalpy new = -1.8243104059 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0054584388 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 146.02928 a.u.^3 ( 21.63931 Ang^3 ) CELL_PARAMETERS (alat= 6.59700000) -0.502859703 0.502859703 0.502859703 0.502859703 -0.502859703 0.502859703 0.502859703 0.502859703 -0.502859703 ATOMIC_POSITIONS (alat) Li 0.000000000 0.000000000 0.000000000 Writing output data file files_vcrelax2.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 1.00673, renormalised to 1.00000 total cpu time spent up to now is 28.1 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 5.39E-10, avg # of iterations = 3.3 total cpu time spent up to now is 30.8 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 0.5664 ev ! total energy = -1.82433432 Ry Harris-Foulkes estimate = -1.82751289 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.41021041 Ry hartree contribution = 0.00134835 Ry xc contribution = -1.68731317 Ry ewald contribution = -0.54851259 Ry smearing contrib. (-TS) = -0.00006732 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 3.10 0.00002104 0.00000000 0.00000000 3.10 0.00 0.00 0.00000000 0.00002104 0.00000000 0.00 3.10 0.00 0.00000000 0.00000000 0.00002104 0.00 0.00 3.10 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -1.8243104059 Ry enthalpy new = -1.8243343222 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0081969303 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 147.52013 a.u.^3 ( 21.86023 Ang^3 ) CELL_PARAMETERS (alat= 6.59700000) -0.504565189 0.504565189 0.504565189 0.504565189 -0.504565189 0.504565189 0.504565189 0.504565189 -0.504565189 ATOMIC_POSITIONS (alat) Li 0.000000000 0.000000000 0.000000000 Writing output data file files_vcrelax2.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 1.01006, renormalised to 1.00000 total cpu time spent up to now is 33.6 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 9.44E-10, avg # of iterations = 3.3 total cpu time spent up to now is 36.3 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 0.5325 ev ! total energy = -1.82435898 Ry Harris-Foulkes estimate = -1.82909226 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.40709082 Ry hartree contribution = 0.00132598 Ry xc contribution = -1.68605016 Ry ewald contribution = -0.54665856 Ry smearing contrib. (-TS) = -0.00006706 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 1.76 0.00001195 0.00000000 0.00000000 1.76 0.00 0.00 0.00000000 0.00001195 0.00000000 0.00 1.76 0.00 0.00000000 0.00000000 0.00001195 0.00 0.00 1.76 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -1.8243343222 Ry enthalpy new = -1.8243589751 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0109650847 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 149.52686 a.u.^3 ( 22.15759 Ang^3 ) CELL_PARAMETERS (alat= 6.59700000) -0.506842769 0.506842769 0.506842769 0.506842769 -0.506842769 0.506842769 0.506842769 0.506842769 -0.506842769 ATOMIC_POSITIONS (alat) Li 0.000000000 0.000000000 0.000000000 Writing output data file files_vcrelax2.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 1.01335, renormalised to 1.00000 total cpu time spent up to now is 39.2 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 1.22E-09, avg # of iterations = 3.2 total cpu time spent up to now is 42.0 secs total energy = -1.82437141 Ry Harris-Foulkes estimate = -1.83063302 Ry estimated scf accuracy < 0.00000001 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.03E-09, avg # of iterations = 3.2 total cpu time spent up to now is 43.3 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 0.5132 ev ! total energy = -1.82437144 Ry Harris-Foulkes estimate = -1.82437144 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.40299038 Ry hartree contribution = 0.00129502 Ry xc contribution = -1.68438801 Ry ewald contribution = -0.54420206 Ry smearing contrib. (-TS) = -0.00006677 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.07 0.00000048 0.00000000 0.00000000 0.07 0.00 0.00 0.00000000 0.00000048 0.00000000 0.00 0.07 0.00 0.00000000 0.00000000 0.00000048 0.00 0.00 0.07 bfgs converged in 7 scf cycles and 6 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00) End of BFGS Geometry Optimization Final enthalpy = -1.8243714358 Ry Begin final coordinates new unit-cell volume = 149.52686 a.u.^3 ( 22.15759 Ang^3 ) CELL_PARAMETERS (alat= 6.59700000) -0.506842769 0.506842769 0.506842769 0.506842769 -0.506842769 0.506842769 0.506842769 0.506842769 -0.506842769 ATOMIC_POSITIONS (alat) Li 0.000000000 0.000000000 0.000000000 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 607 303 103 9405 3319 683 Title: li-metal bravais-lattice index = 3 lattice parameter (alat) = 6.5970 a.u. unit-cell volume = 149.5269 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 1.00 number of Kohn-Sham states= 5 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW GGX GGC ( 1 4 2 2 0) EXX-fraction = 0.00 celldm(1)= 6.597000 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) = ( -0.506843 0.506843 0.506843 ) a(2) = ( 0.506843 -0.506843 0.506843 ) a(3) = ( 0.506843 0.506843 -0.506843 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.000000 0.986499 0.986499 ) b(2) = ( 0.986499 0.000000 0.986499 ) b(3) = ( 0.986499 0.986499 0.000000 ) PseudoPot. # 1 for Li read from file: /share/apps/espresso-5.0.2/pseudo/Li.pw91-n-van.UPF MD5 check sum: 119145f12e703cd36c61614d14ad57ce Pseudo is Ultrasoft + core correction, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 751 points, 2 beta functions with: l(1) = 1 l(2) = 1 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 atomic species valence mass pseudopotential Li 1.00 6.94100 Li( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 286 Marzari-Vanderbilt smearing, width (Ry)= 0.0150 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 9405 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 3319 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 428, 5) NL pseudopotentials 0.04 Mb ( 428, 6) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.07 Mb ( 9405) G-vector shells 0.00 Mb ( 126) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 5, 5) Each matrix 0.00 Mb ( 6, 5) Arrays for rho mixing 3.30 Mb ( 27000, 8) Initial potential from superposition of free atoms starting charge 0.99497, renormalised to 1.00000 Starting wfc are 4 randomized atomic wfcs Writing output data file files_vcrelax2.save total cpu time spent up to now is 47.5 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 15.6 total cpu time spent up to now is 62.7 secs total energy = -1.82440510 Ry Harris-Foulkes estimate = -1.82444889 Ry estimated scf accuracy < 0.00013557 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.36E-05, avg # of iterations = 3.2 total cpu time spent up to now is 66.3 secs total energy = -1.82440146 Ry Harris-Foulkes estimate = -1.82440591 Ry estimated scf accuracy < 0.00001143 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.14E-06, avg # of iterations = 3.2 total cpu time spent up to now is 69.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 0.5132 ev ! total energy = -1.82440168 Ry Harris-Foulkes estimate = -1.82440168 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 0.40294146 Ry hartree contribution = 0.00129801 Ry xc contribution = -1.68437225 Ry ewald contribution = -0.54420206 Ry smearing contrib. (-TS) = -0.00006685 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.10 0.00000067 0.00000000 0.00000000 0.10 0.00 0.00 0.00000000 0.00000067 0.00000000 0.00 0.10 0.00 0.00000000 0.00000000 0.00000067 0.00 0.00 0.10 Writing output data file files_vcrelax2.save init_run : 2.74s CPU 2.82s WALL ( 2 calls) electrons : 45.35s CPU 47.75s WALL ( 8 calls) update_pot : 2.13s CPU 2.19s WALL ( 6 calls) forces : 2.12s CPU 2.17s WALL ( 8 calls) stress : 6.12s CPU 6.22s WALL ( 8 calls) Called by init_run: wfcinit : 1.34s CPU 1.39s WALL ( 2 calls) potinit : 0.14s CPU 0.15s WALL ( 2 calls) Called by electrons: c_bands : 40.01s CPU 42.12s WALL ( 20 calls) sum_band : 4.94s CPU 5.15s WALL ( 20 calls) v_of_rho : 0.46s CPU 0.51s WALL ( 21 calls) newd : 0.10s CPU 0.13s WALL ( 21 calls) mix_rho : 0.01s CPU 0.01s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.27s CPU 1.30s WALL ( 16588 calls) ccgdiagg : 31.82s CPU 33.43s WALL ( 5720 calls) wfcrot : 8.73s CPU 9.03s WALL ( 5720 calls) Called by *cgdiagg: h_psi : 36.12s CPU 37.82s WALL ( 97823 calls) s_psi : 1.02s CPU 1.02s WALL ( 189926 calls) cdiaghg : 0.29s CPU 0.31s WALL ( 5720 calls) Called by h_psi: add_vuspsi : 0.78s CPU 0.80s WALL ( 97823 calls) General routines calbec : 1.55s CPU 1.48s WALL ( 200222 calls) fft : 0.39s CPU 0.43s WALL ( 538 calls) ffts : 0.01s CPU 0.01s WALL ( 41 calls) fftw : 30.49s CPU 31.93s WALL ( 270006 calls) interpolate : 0.04s CPU 0.05s WALL ( 41 calls) davcio : 0.15s CPU 0.48s WALL ( 22308 calls) Parallel routines fft_scatter : 2.86s CPU 3.24s WALL ( 270585 calls) PWSCF : 1m 2.72s CPU 1m11.98s WALL This run was terminated on: 12: 4:16 5Feb2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=