Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:28:16 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input 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 C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 40 15 1683 362 82 Max 119 41 16 1684 366 83 Sum 475 163 61 6735 1459 331 bravais-lattice index = 2 lattice parameter (alat) = 6.7400 a.u. unit-cell volume = 76.5455 (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 = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Noncollinear calculation without spin-orbit celldm(1)= 6.740000 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 C read from file: /home/pietro/espresso-svn/pseudo/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 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 C 4.00 12.01070 C ( 1.00) 24 Sym. Ops. (no inversion) found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0468750 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0468750 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0468750 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0468750 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0468750 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0468750 k( 11) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0156250 k( 12) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0468750 k( 13) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0468750 k( 14) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0468750 k( 15) = ( 0.1250000 -0.6250000 -0.1250000), wk = 0.0468750 k( 16) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0937500 k( 17) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0937500 k( 18) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0468750 k( 19) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0156250 k( 20) = ( -0.3750000 0.3750000 -1.1250000), wk = 0.0468750 Dense grid: 6735 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 3.51Mb Estimated total allocated dynamical RAM > 14.02Mb Generating pointlists ... new r_m : 0.1786 (alat units) 1.2039 (a.u.) for type 1 Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 1.870572 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 1.872300 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 0.3 secs per-process dynamical memory: 7.7 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs total energy = -22.84004924 Ry Harris-Foulkes estimate = -22.90701459 Ry estimated scf accuracy < 0.12568323 Ry total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 1.9 total cpu time spent up to now is 0.5 secs total energy = -22.85131507 Ry Harris-Foulkes estimate = -22.85209427 Ry estimated scf accuracy < 0.00235639 Ry total magnetization = 0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.0 total cpu time spent up to now is 0.6 secs total energy = -22.85265219 Ry Harris-Foulkes estimate = -22.85267629 Ry estimated scf accuracy < 0.00007747 Ry total magnetization = -0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-07, avg # of iterations = 2.9 total cpu time spent up to now is 0.7 secs total energy = -22.85267864 Ry Harris-Foulkes estimate = -22.85268075 Ry estimated scf accuracy < 0.00000526 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-08, avg # of iterations = 2.5 total cpu time spent up to now is 0.9 secs total energy = -22.85267985 Ry Harris-Foulkes estimate = -22.85267990 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 3.8 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.015361 magnetization : 0.000000 0.000000 -0.000000 magnetization/charge: 0.000000 0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.017746 magnetization : 0.000000 0.000000 -0.000000 magnetization/charge: 0.000000 0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 1.0 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.7827 -7.7827 10.6912 10.6912 12.4236 12.4236 12.4236 12.4236 k =-0.3750 0.3750-0.1250 ( 181 PWs) bands (ev): -5.5206 -5.5206 5.3915 5.3915 8.7413 8.7413 11.2473 11.2473 k = 0.3750-0.3750 0.6250 ( 180 PWs) bands (ev): -2.4639 -2.4639 0.5847 0.5847 8.9664 8.9664 9.5633 9.5633 k = 0.1250-0.1250 0.3750 ( 177 PWs) bands (ev): -6.6422 -6.6422 8.0492 8.0492 10.2076 10.2076 11.0839 11.0839 k =-0.1250 0.6250 0.1250 ( 184 PWs) bands (ev): -4.4058 -4.4058 5.6716 5.6716 7.8969 7.8969 8.2341 8.2341 k = 0.6250-0.1250 0.8750 ( 186 PWs) bands (ev): -0.4375 -0.4375 2.0554 2.0554 4.6831 4.6831 6.7284 6.7284 k = 0.3750 0.1250 0.6250 ( 183 PWs) bands (ev): -3.3480 -3.3480 3.3283 3.3283 6.8465 6.8465 9.0100 9.0100 k =-0.1250-0.8750 0.1250 ( 186 PWs) bands (ev): -1.2048 -1.2048 2.5837 2.5837 5.7348 5.7348 7.1641 7.1641 k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev): -4.4319 -4.4319 2.4871 2.4871 10.5598 10.5598 10.5598 10.5598 k = 0.3750-0.3750 1.1250 ( 181 PWs) bands (ev): -1.4666 -1.4666 1.5720 1.5720 5.3845 5.3845 8.8837 8.8837 k = 0.1250-0.1250-0.1250 ( 172 PWs) bands (ev): -7.7827 -7.7827 10.6912 10.6912 12.4236 12.4236 12.4236 12.4236 k = 0.3750-0.3750 0.1250 ( 181 PWs) bands (ev): -5.5206 -5.5206 5.3915 5.3915 8.7413 8.7413 11.2473 11.2473 k =-0.3750 0.3750-0.6250 ( 180 PWs) bands (ev): -2.4639 -2.4639 0.5847 0.5847 8.9664 8.9664 9.5633 9.5633 k =-0.1250 0.1250-0.3750 ( 177 PWs) bands (ev): -6.6422 -6.6422 8.0492 8.0492 10.2076 10.2076 11.0839 11.0839 k = 0.1250-0.6250-0.1250 ( 184 PWs) bands (ev): -4.4058 -4.4058 5.6716 5.6716 7.8969 7.8969 8.2341 8.2341 k =-0.6250 0.1250-0.8750 ( 186 PWs) bands (ev): -0.4375 -0.4375 2.0554 2.0554 4.6831 4.6831 6.7284 6.7284 k =-0.3750-0.1250-0.6250 ( 183 PWs) bands (ev): -3.3480 -3.3480 3.3283 3.3283 6.8465 6.8465 9.0100 9.0100 k = 0.1250 0.8750-0.1250 ( 186 PWs) bands (ev): -1.2048 -1.2048 2.5837 2.5837 5.7348 5.7348 7.1641 7.1641 k = 0.3750-0.3750-0.3750 ( 177 PWs) bands (ev): -4.4319 -4.4319 2.4871 2.4871 10.5598 10.5598 10.5598 10.5598 k =-0.3750 0.3750-1.1250 ( 181 PWs) bands (ev): -1.4666 -1.4666 1.5720 1.5720 5.3845 5.3845 8.8837 8.8837 highest occupied level (ev): 12.4236 ! total energy = -22.85267993 Ry Harris-Foulkes estimate = -22.85267993 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 7.88011919 Ry hartree contribution = 1.91299837 Ry xc contribution = -7.07049520 Ry ewald contribution = -25.57530229 Ry total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 6 iterations Writing output data file carbon.save init_run : 0.16s CPU 0.24s WALL ( 1 calls) electrons : 0.60s CPU 0.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.06s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.44s CPU 0.50s WALL ( 6 calls) sum_band : 0.10s CPU 0.11s WALL ( 6 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 7 calls) newd : 0.03s CPU 0.03s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 260 calls) cegterg : 0.43s CPU 0.48s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 120 calls) addusdens : 0.04s CPU 0.04s WALL ( 6 calls) Called by *egterg: h_psi : 0.24s CPU 0.33s WALL ( 463 calls) s_psi : 0.01s CPU 0.02s WALL ( 463 calls) g_psi : 0.01s CPU 0.00s WALL ( 323 calls) cdiaghg : 0.11s CPU 0.08s WALL ( 443 calls) Called by h_psi: h_psi:pot : 0.24s CPU 0.33s WALL ( 463 calls) h_psi:calbec : 0.01s CPU 0.03s WALL ( 463 calls) vloc_psi : 0.20s CPU 0.28s WALL ( 463 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 463 calls) General routines calbec : 0.01s CPU 0.03s WALL ( 583 calls) fft : 0.03s CPU 0.04s WALL ( 208 calls) ffts : 0.00s CPU 0.00s WALL ( 52 calls) fftw : 0.16s CPU 0.23s WALL ( 15268 calls) interpolate : 0.02s CPU 0.01s WALL ( 52 calls) davcio : 0.00s CPU 0.00s WALL ( 20 calls) Parallel routines fft_scatter : 0.09s CPU 0.13s WALL ( 15528 calls) PWSCF : 0.92s CPU 1.09s WALL This run was terminated on: 16:28:17 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=