Program PWSCF v.5.0.2 (svn rev. 9392) starts on 5Feb2014 at 11:59:49 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 = 3.00 number of Kohn-Sham states= 6 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 = PBE ( 1 4 3 4 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.pbe-s-rrkjus_psl.0.2.1.UPF MD5 check sum: 85e69c2af498d015ba224604e87b64cc Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1017 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 Li 3.00 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 0.04 Mb ( 414, 6) NL pseudopotentials 0.05 Mb ( 414, 8) 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 ( 6, 6) Each matrix 0.00 Mb ( 8, 6) Arrays for rho mixing 3.30 Mb ( 27000, 8) Initial potential from superposition of free atoms starting charge 2.99539, renormalised to 3.00000 Starting wfc are 2 randomized atomic wfcs total cpu time spent up to now is 2.1 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 3.36E-05, avg # of iterations = 4.9 total cpu time spent up to now is 8.0 secs total energy = -14.82515784 Ry Harris-Foulkes estimate = -14.82615132 Ry estimated scf accuracy < 0.00170924 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 5.70E-05, avg # of iterations = 3.0 total cpu time spent up to now is 9.8 secs total energy = -14.82515814 Ry Harris-Foulkes estimate = -14.82521992 Ry estimated scf accuracy < 0.00010920 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 3.64E-06, avg # of iterations = 3.5 total cpu time spent up to now is 11.8 secs total energy = -14.82521167 Ry Harris-Foulkes estimate = -14.82521576 Ry estimated scf accuracy < 0.00000632 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 2.11E-07, avg # of iterations = 3.2 total cpu time spent up to now is 13.7 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 0.8742 ev ! total energy = -14.82521305 Ry Harris-Foulkes estimate = -14.82521304 Ry estimated scf accuracy < 0.00000015 Ry The total energy is the sum of the following terms: one-electron contribution = -10.34534287 Ry hartree contribution = 4.03724297 Ry xc contribution = -3.55217967 Ry ewald contribution = -4.96484782 Ry smearing contrib. (-TS) = -0.00008566 Ry convergence has been achieved in 4 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= -44.52 -0.00030262 -0.00000000 -0.00000000 -44.52 -0.00 -0.00 -0.00000000 -0.00030262 -0.00000000 -0.00 -44.52 -0.00 -0.00000000 -0.00000000 -0.00030262 -0.00 -0.00 -44.52 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -14.8252130510 Ry new trust radius = 0.0181292083 bohr new conv_thr = 0.0000010000 Ry new unit-cell volume = 140.31848 a.u.^3 ( 20.79305 Ang^3 ) CELL_PARAMETERS (alat= 6.59700000) -0.496217194 0.496217194 0.496217194 0.496217194 -0.496217194 0.496217194 0.496217194 0.496217194 -0.496217194 ATOMIC_POSITIONS (alat) Li 0.000000000 0.000000000 0.000000000 Writing output data file files_vcrelax.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 2.93097, renormalised to 3.00000 total cpu time spent up to now is 17.1 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 4.4 total cpu time spent up to now is 19.3 secs total energy = -14.82581985 Ry Harris-Foulkes estimate = -14.90478584 Ry estimated scf accuracy < 0.00009233 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 3.08E-06, avg # of iterations = 4.8 total cpu time spent up to now is 21.7 secs total energy = -14.82615033 Ry Harris-Foulkes estimate = -14.82616381 Ry estimated scf accuracy < 0.00002570 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 8.57E-07, avg # of iterations = 3.0 total cpu time spent up to now is 23.4 secs total energy = -14.82614623 Ry Harris-Foulkes estimate = -14.82615108 Ry estimated scf accuracy < 0.00000642 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 2.14E-07, avg # of iterations = 3.2 total cpu time spent up to now is 25.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 0.9421 ev ! total energy = -14.82614738 Ry Harris-Foulkes estimate = -14.82614742 Ry estimated scf accuracy < 0.00000006 Ry The total energy is the sum of the following terms: one-electron contribution = -10.29067775 Ry hartree contribution = 4.02459271 Ry xc contribution = -3.55727956 Ry ewald contribution = -5.00269628 Ry smearing contrib. (-TS) = -0.00008650 Ry convergence has been achieved in 4 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= -40.25 -0.00027359 -0.00000000 -0.00000000 -40.25 -0.00 -0.00 -0.00000000 -0.00027359 -0.00000000 -0.00 -40.25 -0.00 -0.00000000 -0.00000000 -0.00027359 -0.00 -0.00 -40.25 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -14.8252130510 Ry enthalpy new = -14.8261473820 Ry CASE: enthalpy_new < enthalpy_old WARNING: bfgs curvature condition failed, Theta= 0.898 new trust radius = 0.0270907482 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 135.55972 a.u.^3 ( 20.08788 Ang^3 ) CELL_PARAMETERS (alat= 6.59700000) -0.490542984 0.490542984 0.490542984 0.490542984 -0.490542984 0.490542984 0.490542984 0.490542984 -0.490542984 ATOMIC_POSITIONS (alat) Li 0.000000000 0.000000000 0.000000000 Writing output data file files_vcrelax.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 2.89485, renormalised to 3.00000 total cpu time spent up to now is 27.8 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 4.5 total cpu time spent up to now is 30.2 secs total energy = -14.82658188 Ry Harris-Foulkes estimate = -14.94419303 Ry estimated scf accuracy < 0.00022224 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 7.41E-06, avg # of iterations = 4.8 total cpu time spent up to now is 32.6 secs total energy = -14.82734627 Ry Harris-Foulkes estimate = -14.82737772 Ry estimated scf accuracy < 0.00005953 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.98E-06, avg # of iterations = 3.0 total cpu time spent up to now is 34.2 secs total energy = -14.82733707 Ry Harris-Foulkes estimate = -14.82734810 Ry estimated scf accuracy < 0.00001463 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 4.88E-07, avg # of iterations = 3.2 total cpu time spent up to now is 36.0 secs total energy = -14.82733982 Ry Harris-Foulkes estimate = -14.82733994 Ry estimated scf accuracy < 0.00000018 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 5.90E-09, avg # of iterations = 3.4 total cpu time spent up to now is 37.8 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 1.0483 ev ! total energy = -14.82734025 Ry Harris-Foulkes estimate = -14.82734025 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -10.20681032 Ry hartree contribution = 4.00511493 Ry xc contribution = -3.56499349 Ry ewald contribution = -5.06056348 Ry smearing contrib. (-TS) = -0.00008789 Ry convergence has been achieved in 5 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= -33.38 -0.00022689 0.00000000 0.00000000 -33.38 0.00 0.00 0.00000000 -0.00022689 0.00000000 0.00 -33.38 0.00 0.00000000 0.00000000 -0.00022689 0.00 0.00 -33.38 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -14.8261473820 Ry enthalpy new = -14.8273402543 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0404031187 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 128.62523 a.u.^3 ( 19.06029 Ang^3 ) CELL_PARAMETERS (alat= 6.59700000) -0.482031669 0.482031669 0.482031669 0.482031669 -0.482031669 0.482031669 0.482031669 0.482031669 -0.482031669 ATOMIC_POSITIONS (alat) Li 0.000000000 0.000000000 0.000000000 Writing output data file files_vcrelax.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 2.83851, renormalised to 3.00000 total cpu time spent up to now is 41.3 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 4.9 total cpu time spent up to now is 43.8 secs total energy = -14.82686379 Ry Harris-Foulkes estimate = -15.00115496 Ry estimated scf accuracy < 0.00055301 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.84E-05, avg # of iterations = 4.8 total cpu time spent up to now is 46.2 secs total energy = -14.82866592 Ry Harris-Foulkes estimate = -14.82874107 Ry estimated scf accuracy < 0.00014121 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 4.71E-06, avg # of iterations = 3.0 total cpu time spent up to now is 47.8 secs total energy = -14.82864513 Ry Harris-Foulkes estimate = -14.82867069 Ry estimated scf accuracy < 0.00003395 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.13E-06, avg # of iterations = 3.2 total cpu time spent up to now is 49.5 secs total energy = -14.82865194 Ry Harris-Foulkes estimate = -14.82865230 Ry estimated scf accuracy < 0.00000051 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.69E-08, avg # of iterations = 3.4 total cpu time spent up to now is 51.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 1.2158 ev ! total energy = -14.82865310 Ry Harris-Foulkes estimate = -14.82865309 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -10.07673904 Ry hartree contribution = 3.97481400 Ry xc contribution = -3.57671912 Ry ewald contribution = -5.14991870 Ry smearing contrib. (-TS) = -0.00009024 Ry convergence has been achieved in 5 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= -22.16 -0.00015061 0.00000000 0.00000000 -22.16 0.00 0.00 0.00000000 -0.00015061 0.00000000 0.00 -22.16 0.00 0.00000000 0.00000000 -0.00015061 0.00 0.00 -22.16 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -14.8273402543 Ry enthalpy new = -14.8286530957 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0600766074 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 118.67332 a.u.^3 ( 17.58557 Ang^3 ) CELL_PARAMETERS (alat= 6.59700000) -0.469264697 0.469264697 0.469264697 0.469264697 -0.469264697 0.469264697 0.469264697 0.469264697 -0.469264697 ATOMIC_POSITIONS (alat) Li 0.000000000 0.000000000 0.000000000 Writing output data file files_vcrelax.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 2.74881, renormalised to 3.00000 total cpu time spent up to now is 53.9 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 5.4 total cpu time spent up to now is 56.5 secs total energy = -14.82524839 Ry Harris-Foulkes estimate = -15.08095768 Ry estimated scf accuracy < 0.00144444 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 4.81E-05, avg # of iterations = 4.8 total cpu time spent up to now is 58.9 secs total energy = -14.82954871 Ry Harris-Foulkes estimate = -14.82973265 Ry estimated scf accuracy < 0.00034145 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.14E-05, avg # of iterations = 3.1 total cpu time spent up to now is 60.6 secs total energy = -14.82950292 Ry Harris-Foulkes estimate = -14.82956196 Ry estimated scf accuracy < 0.00007880 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 2.63E-06, avg # of iterations = 3.3 total cpu time spent up to now is 62.3 secs total energy = -14.82952145 Ry Harris-Foulkes estimate = -14.82952173 Ry estimated scf accuracy < 0.00000140 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 4.66E-08, avg # of iterations = 3.4 total cpu time spent up to now is 64.1 secs total energy = -14.82952485 Ry Harris-Foulkes estimate = -14.82952479 Ry estimated scf accuracy < 0.00000101 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 3.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 65.9 secs total energy = -14.82952408 Ry Harris-Foulkes estimate = -14.82952487 Ry estimated scf accuracy < 0.00000111 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 3.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 67.6 secs total energy = -14.82952411 Ry Harris-Foulkes estimate = -14.82952412 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.64E-09, avg # of iterations = 3.4 total cpu time spent up to now is 69.6 secs total energy = -14.82952413 Ry Harris-Foulkes estimate = -14.82952414 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 4.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 71.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 1.4879 ev ! total energy = -14.82952413 Ry Harris-Foulkes estimate = -14.82952413 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.87139105 Ry hartree contribution = 3.92654477 Ry xc contribution = -3.59455434 Ry ewald contribution = -5.29002911 Ry smearing contrib. (-TS) = -0.00009439 Ry convergence has been achieved in 9 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= -2.99 -0.00002033 0.00000000 0.00000000 -2.99 0.00 0.00 0.00000000 -0.00002033 0.00000000 0.00 -2.99 0.00 0.00000000 0.00000000 -0.00002033 0.00 0.00 -2.99 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -14.8286530957 Ry enthalpy new = -14.8295241322 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0086940435 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 117.25832 a.u.^3 ( 17.37589 Ang^3 ) CELL_PARAMETERS (alat= 6.59700000) -0.467392149 0.467392149 0.467392149 0.467392149 -0.467392149 0.467392149 0.467392149 0.467392149 -0.467392149 ATOMIC_POSITIONS (alat) Li 0.000000000 0.000000000 0.000000000 Writing output data file files_vcrelax.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 2.96385, renormalised to 3.00000 total cpu time spent up to now is 74.2 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 3.6 total cpu time spent up to now is 76.1 secs total energy = -14.82944646 Ry Harris-Foulkes estimate = -14.86797748 Ry estimated scf accuracy < 0.00002420 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 8.07E-07, avg # of iterations = 4.5 total cpu time spent up to now is 78.4 secs total energy = -14.82953909 Ry Harris-Foulkes estimate = -14.82954356 Ry estimated scf accuracy < 0.00000880 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 2.93E-07, avg # of iterations = 3.0 total cpu time spent up to now is 80.1 secs total energy = -14.82953762 Ry Harris-Foulkes estimate = -14.82953937 Ry estimated scf accuracy < 0.00000237 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 7.89E-08, avg # of iterations = 3.1 total cpu time spent up to now is 81.7 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 1.5298 ev ! total energy = -14.82953799 Ry Harris-Foulkes estimate = -14.82953799 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -9.84005529 Ry hartree contribution = 3.91890836 Ry xc contribution = -3.59707304 Ry ewald contribution = -5.31122296 Ry smearing contrib. (-TS) = -0.00009506 Ry convergence has been achieved in 4 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= -0.19 -0.00000130 0.00000000 0.00000000 -0.19 0.00 0.00 0.00000000 -0.00000130 0.00000000 0.00 -0.19 0.00 0.00000000 0.00000000 -0.00000130 0.00 0.00 -0.19 bfgs converged in 6 scf cycles and 5 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00) End of BFGS Geometry Optimization Final enthalpy = -14.8295379910 Ry Begin final coordinates new unit-cell volume = 117.25832 a.u.^3 ( 17.37589 Ang^3 ) CELL_PARAMETERS (alat= 6.59700000) -0.467392149 0.467392149 0.467392149 0.467392149 -0.467392149 0.467392149 0.467392149 0.467392149 -0.467392149 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 523 261 95 7395 2587 603 Title: li-metal bravais-lattice index = 3 lattice parameter (alat) = 6.5970 a.u. unit-cell volume = 117.2583 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 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 = PBE ( 1 4 3 4 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) = ( -0.467392 0.467392 0.467392 ) a(2) = ( 0.467392 -0.467392 0.467392 ) a(3) = ( 0.467392 0.467392 -0.467392 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.000000 1.069766 1.069766 ) b(2) = ( 1.069766 -0.000000 1.069766 ) b(3) = ( 1.069766 1.069766 -0.000000 ) PseudoPot. # 1 for Li read from file: /share/apps/espresso-5.0.2/pseudo/Li.pbe-s-rrkjus_psl.0.2.1.UPF MD5 check sum: 85e69c2af498d015ba224604e87b64cc Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1017 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 Li 3.00 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: 7395 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 2587 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 337, 6) NL pseudopotentials 0.04 Mb ( 337, 8) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.06 Mb ( 7395) G-vector shells 0.00 Mb ( 108) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 6, 6) Each matrix 0.00 Mb ( 8, 6) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 2.99539, renormalised to 3.00000 Starting wfc are 2 randomized atomic wfcs Writing output data file files_vcrelax.save total cpu time spent up to now is 86.1 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 CG style diagonalization c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 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: 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: 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: 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: 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: 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: 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 ethr = 1.00E-06, avg # of iterations = 13.0 total cpu time spent up to now is 91.6 secs total energy = -14.82140987 Ry Harris-Foulkes estimate = -14.82244692 Ry estimated scf accuracy < 0.00179986 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 6.00E-05, avg # of iterations = 3.0 total cpu time spent up to now is 93.1 secs total energy = -14.82141285 Ry Harris-Foulkes estimate = -14.82147489 Ry estimated scf accuracy < 0.00011349 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 3.78E-06, avg # of iterations = 3.4 total cpu time spent up to now is 94.8 secs total energy = -14.82146070 Ry Harris-Foulkes estimate = -14.82146441 Ry estimated scf accuracy < 0.00000576 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 1.92E-07, avg # of iterations = 3.2 total cpu time spent up to now is 96.4 secs total energy = -14.82146214 Ry Harris-Foulkes estimate = -14.82146207 Ry estimated scf accuracy < 0.00000020 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 6.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 97.9 secs total energy = -14.82146209 Ry Harris-Foulkes estimate = -14.82146215 Ry estimated scf accuracy < 0.00000009 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 CG style diagonalization ethr = 2.96E-09, avg # of iterations = 3.2 total cpu time spent up to now is 99.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 1.5442 ev ! total energy = -14.82146211 Ry Harris-Foulkes estimate = -14.82146211 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -9.81587216 Ry hartree contribution = 3.88724419 Ry xc contribution = -3.58150739 Ry ewald contribution = -5.31122296 Ry smearing contrib. (-TS) = -0.00010379 Ry convergence has been achieved in 6 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= -17.85 -0.00012131 0.00000000 0.00000000 -17.85 0.00 0.00 0.00000000 -0.00012131 0.00000000 0.00 -17.85 0.00 0.00000000 0.00000000 -0.00012131 0.00 0.00 -17.85 Writing output data file files_vcrelax.save init_run : 3.05s CPU 3.20s WALL ( 2 calls) electrons : 64.90s CPU 78.02s WALL ( 7 calls) update_pot : 1.64s CPU 1.69s WALL ( 5 calls) forces : 1.30s CPU 1.36s WALL ( 7 calls) stress : 4.57s CPU 4.74s WALL ( 7 calls) Called by init_run: wfcinit : 0.87s CPU 1.00s WALL ( 2 calls) potinit : 0.17s CPU 0.17s WALL ( 2 calls) Called by electrons: c_bands : 54.67s CPU 66.34s WALL ( 38 calls) sum_band : 8.98s CPU 10.04s WALL ( 38 calls) v_of_rho : 0.93s CPU 1.01s WALL ( 44 calls) newd : 0.34s CPU 0.41s WALL ( 44 calls) mix_rho : 0.06s CPU 0.07s WALL ( 38 calls) Called by c_bands: init_us_2 : 2.96s CPU 2.98s WALL ( 26312 calls) ccgdiagg : 39.72s CPU 49.08s WALL ( 10868 calls) wfcrot : 14.02s CPU 15.69s WALL ( 10868 calls) Called by *cgdiagg: h_psi : 46.53s CPU 54.00s WALL ( 205598 calls) s_psi : 1.26s CPU 2.46s WALL ( 400328 calls) cdiaghg : 0.83s CPU 0.85s WALL ( 10868 calls) Called by h_psi: add_vuspsi : 1.27s CPU 1.83s WALL ( 205598 calls) General routines calbec : 2.44s CPU 3.57s WALL ( 415200 calls) fft : 0.57s CPU 0.63s WALL ( 741 calls) ffts : 0.01s CPU 0.01s WALL ( 82 calls) fftw : 36.90s CPU 41.17s WALL ( 585084 calls) interpolate : 0.07s CPU 0.11s WALL ( 82 calls) davcio : 0.21s CPU 1.12s WALL ( 37180 calls) Parallel routines fft_scatter : 4.06s CPU 5.59s WALL ( 585907 calls) PWSCF : 1m19.33s CPU 1m41.49s WALL This run was terminated on: 12: 1:30 5Feb2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=