Program PWSCF v.5.1 starts on 7Oct2014 at 9:15:27 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 Parallel version (MPI), running on 1 processors Reading input from test Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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 Program PWSCF v.5.1 starts on 7Oct2014 at 9:15:27 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 Parallel version (MPI), running on 1 processors Reading input from test Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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 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 253 253 85 2733 2733 531 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 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) celldm(1)= 10.200000 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 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: /home/abbasnejad/test/example01/Si.rel-pbe-rrkj.UPF MD5 check sum: ca11b4d55ae68281b492616f935c6016 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4) NL pseudopotentials 0.04 Mb ( 350, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2733) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 4, 4) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.98 Mb ( 8000, 8) 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 253 253 85 2733 2733 531 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 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) celldm(1)= 10.200000 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 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: /home/abbasnejad/test/example01/Si.rel-pbe-rrkj.UPF MD5 check sum: ca11b4d55ae68281b492616f935c6016 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4) NL pseudopotentials 0.04 Mb ( 350, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2733) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 4, 4) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 7.99890, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs Initial potential from superposition of free atoms starting charge 7.99890, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 CG style diagonalization total cpu time spent up to now is 0.2 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 7.36E-04, avg # of iterations = 2.0 ethr = 7.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs total energy = -15.74675904 Ry Harris-Foulkes estimate = -15.76076525 Ry estimated scf accuracy < 0.05841760 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 CG style diagonalization total cpu time spent up to now is 0.4 secs total energy = -15.74675904 Ry Harris-Foulkes estimate = -15.76076525 Ry estimated scf accuracy < 0.05841760 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 CG style diagonalization ethr = 7.30E-04, avg # of iterations = 3.0 ethr = 7.30E-04, avg # of iterations = 3.0 total cpu time spent up to now is 0.5 secs total energy = -15.74899484 Ry Harris-Foulkes estimate = -15.74902123 Ry estimated scf accuracy < 0.00264746 Ry iteration # 3 ecut= 18.00 Ry beta=0.70 CG style diagonalization total cpu time spent up to now is 0.5 secs total energy = -15.74899484 Ry Harris-Foulkes estimate = -15.74902123 Ry estimated scf accuracy < 0.00264746 Ry iteration # 3 ecut= 18.00 Ry beta=0.70 CG style diagonalization ethr = 3.31E-05, avg # of iterations = 3.4 ethr = 3.31E-05, avg # of iterations = 3.4 total cpu time spent up to now is 0.6 secs total energy = -15.74931624 Ry Harris-Foulkes estimate = -15.74933240 Ry estimated scf accuracy < 0.00005743 Ry iteration # 4 ecut= 18.00 Ry beta=0.70 CG style diagonalization total cpu time spent up to now is 0.6 secs total energy = -15.74931624 Ry Harris-Foulkes estimate = -15.74933240 Ry estimated scf accuracy < 0.00005743 Ry iteration # 4 ecut= 18.00 Ry beta=0.70 CG style diagonalization ethr = 7.18E-07, avg # of iterations = 4.2 ethr = 7.18E-07, avg # of iterations = 4.2 total cpu time spent up to now is 0.7 secs total energy = -15.74933798 Ry Harris-Foulkes estimate = -15.74933889 Ry estimated scf accuracy < 0.00000328 Ry iteration # 5 ecut= 18.00 Ry beta=0.70 CG style diagonalization total cpu time spent up to now is 0.7 secs total energy = -15.74933798 Ry Harris-Foulkes estimate = -15.74933889 Ry estimated scf accuracy < 0.00000328 Ry iteration # 5 ecut= 18.00 Ry beta=0.70 CG style diagonalization ethr = 4.10E-08, avg # of iterations = 3.8 ethr = 4.10E-08, avg # of iterations = 3.8 total cpu time spent up to now is 0.8 secs total energy = -15.74933864 Ry Harris-Foulkes estimate = -15.74933867 Ry estimated scf accuracy < 0.00000009 Ry iteration # 6 ecut= 18.00 Ry beta=0.70 CG style diagonalization total cpu time spent up to now is 0.8 secs total energy = -15.74933864 Ry Harris-Foulkes estimate = -15.74933867 Ry estimated scf accuracy < 0.00000009 Ry iteration # 6 ecut= 18.00 Ry beta=0.70 CG style diagonalization ethr = 1.14E-09, avg # of iterations = 4.3 ethr = 1.14E-09, avg # of iterations = 4.3 total cpu time spent up to now is 0.9 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -5.4563 4.8273 6.1412 6.1412 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -4.9096 3.1916 5.0928 5.1792 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -3.8401 1.4680 3.7189 4.1893 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.3139 -0.4444 2.9352 3.7072 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -4.3915 1.7681 4.0881 5.6516 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.4046 0.5440 3.0610 4.4721 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -2.1304 -0.5505 2.2979 3.4194 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -2.6838 -0.2686 2.3742 4.5178 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -3.9389 0.4186 5.3335 5.3335 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.1969 -0.3933 4.1273 4.8490 highest occupied level (ev): 6.1412 ! total energy = -15.74933867 Ry Harris-Foulkes estimate = -15.74933868 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.91266536 Ry hartree contribution = 1.07833920 Ry xc contribution = -4.84058457 Ry ewald contribution = -16.89975867 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): total cpu time spent up to now is 0.9 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -5.4563 4.8273 6.1412 6.1412 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -4.9096 3.1916 5.0928 5.1792 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -3.8401 1.4680 3.7189 4.1893 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.3139 -0.4444 2.9352 3.7072 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -4.3915 1.7681 4.0881 5.6516 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.4046 0.5440 3.0610 4.4721 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -2.1304 -0.5505 2.2979 3.4194 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -2.6838 -0.2686 2.3742 4.5178 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -3.9389 0.4186 5.3335 5.3335 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.1969 -0.3933 4.1273 4.8490 highest occupied level (ev): 6.1412 ! total energy = -15.74933867 Ry Harris-Foulkes estimate = -15.74933868 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.91266536 Ry hartree contribution = 1.07833920 Ry xc contribution = -4.84058457 Ry ewald contribution = -16.89975867 Ry convergence has been achieved in 6 iterations 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 entering subroutine stress ... Forces acting on atoms (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 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 27.30 0.00018560 -0.00000000 -0.00000000 27.30 -0.00 -0.00 -0.00000000 0.00018560 0.00000000 -0.00 27.30 0.00 -0.00000000 0.00000000 0.00018560 -0.00 0.00 27.30 Writing output data file silicon.save total stress (Ry/bohr**3) (kbar) P= 27.30 0.00018560 -0.00000000 -0.00000000 27.30 -0.00 -0.00 -0.00000000 0.00018560 0.00000000 -0.00 27.30 0.00 -0.00000000 0.00000000 0.00018560 -0.00 0.00 27.30 Writing output data file silicon.save init_run : 0.16s CPU 0.17s WALL ( 1 calls) electrons : 0.69s CPU 0.72s WALL ( 1 calls) forces : 0.01s CPU 0.01s WALL ( 1 calls) stress : 0.05s CPU 0.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.05s CPU 0.05s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 0.53s CPU 0.55s WALL ( 7 calls) sum_band : 0.09s CPU 0.09s WALL ( 7 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 170 calls) ccgdiagg : 0.41s CPU 0.43s WALL ( 70 calls) wfcrot : 0.16s CPU 0.15s WALL ( 60 calls) Called by *cgdiagg: h_psi : 0.53s CPU 0.54s WALL ( 806 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 60 calls) Called by h_psi: add_vuspsi : 0.02s CPU 0.01s WALL ( 806 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 1572 calls) fft : 0.03s CPU 0.03s WALL ( 86 calls) fftw : 0.50s CPU 0.52s WALL ( 2332 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.03s CPU 0.03s WALL ( 2418 calls) PWSCF : 1.07s CPU 1.10s WALL This run was terminated on: 9:15:28 7Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= init_run : 0.17s CPU 0.17s WALL ( 1 calls) electrons : 0.70s CPU 0.71s WALL ( 1 calls) forces : 0.01s CPU 0.01s WALL ( 1 calls) stress : 0.06s CPU 0.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.05s CPU 0.05s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 0.53s CPU 0.54s WALL ( 7 calls) sum_band : 0.10s CPU 0.09s WALL ( 7 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 170 calls) ccgdiagg : 0.41s CPU 0.42s WALL ( 70 calls) wfcrot : 0.16s CPU 0.15s WALL ( 60 calls) Called by *cgdiagg: h_psi : 0.53s CPU 0.53s WALL ( 806 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 60 calls) Called by h_psi: add_vuspsi : 0.02s CPU 0.01s WALL ( 806 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 1572 calls) fft : 0.03s CPU 0.03s WALL ( 86 calls) fftw : 0.49s CPU 0.52s WALL ( 2332 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.02s CPU 0.03s WALL ( 2418 calls) PWSCF : 1.10s CPU 1.11s WALL This run was terminated on: 9:15:28 7Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=