Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:57:36 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 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 file H.pz-vbc.UPF: wavefunction(s) 1S 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 342 342 86 9600 9600 1200 Max 343 343 88 9601 9601 1201 Sum 1369 1369 349 38401 38401 4801 bravais-lattice index = 1 lattice parameter (alat) = 10.3935 a.u. unit-cell volume = 1122.7530 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) nstep = 50 celldm(1)= 10.393490 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for C read from file: /home/pietro/espresso-svn/pseudo/C.pz-vbc.UPF MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for H read from file: /home/pietro/espresso-svn/pseudo/H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) H 1.00 1.00794 H ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.1154700 0.1154700 0.1154700 ) 3 H tau( 3) = ( 0.1154700 -0.1154700 -0.1154700 ) 4 H tau( 4) = ( -0.1154700 -0.1154700 0.1154700 ) 5 H tau( 5) = ( -0.1154700 0.1154700 -0.1154700 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 38401 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 6.05Mb Estimated total allocated dynamical RAM > 24.21Mb Initial potential from superposition of free atoms starting charge 7.99987, renormalised to 8.00000 negative rho (up, down): 6.754E-05 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 8.4 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.688E-05 0.000E+00 total cpu time spent up to now is 0.2 secs total energy = -15.72299284 Ry Harris-Foulkes estimate = -16.24167544 Ry estimated scf accuracy < 0.73970113 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-03, avg # of iterations = 2.0 negative rho (up, down): 1.126E-06 0.000E+00 total cpu time spent up to now is 0.3 secs total energy = -15.90104188 Ry Harris-Foulkes estimate = -16.05344036 Ry estimated scf accuracy < 0.28472888 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 2.0 negative rho (up, down): 2.632E-06 0.000E+00 total cpu time spent up to now is 0.3 secs total energy = -15.95829851 Ry Harris-Foulkes estimate = -15.96126239 Ry estimated scf accuracy < 0.00609483 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs total energy = -15.96003305 Ry Harris-Foulkes estimate = -15.96055139 Ry estimated scf accuracy < 0.00112167 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs total energy = -15.96010994 Ry Harris-Foulkes estimate = -15.96017876 Ry estimated scf accuracy < 0.00016814 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs total energy = -15.96010977 Ry Harris-Foulkes estimate = -15.96012796 Ry estimated scf accuracy < 0.00002086 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 0.5 secs total energy = -15.96010994 Ry Harris-Foulkes estimate = -15.96011051 Ry estimated scf accuracy < 0.00000119 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 3.0 total cpu time spent up to now is 0.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -15.8470 -8.3286 -8.3286 -8.3286 highest occupied level (ev): -8.3286 ! total energy = -15.96011028 Ry Harris-Foulkes estimate = -15.96011056 Ry estimated scf accuracy < 0.00000036 Ry The total energy is the sum of the following terms: one-electron contribution = -25.55950622 Ry hartree contribution = 13.80091180 Ry xc contribution = -6.15430396 Ry ewald contribution = 1.95278810 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00282754 -0.00282754 -0.00282754 atom 3 type 2 force = -0.00282754 0.00282754 0.00282754 atom 4 type 2 force = 0.00282754 0.00282754 -0.00282754 atom 5 type 2 force = 0.00282754 -0.00282754 0.00282754 Total force = 0.009795 Total SCF correction = 0.000349 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -15.9601102806 Ry new trust radius = 0.0048974469 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 H 0.115197951 0.115197951 0.115197951 H 0.115197951 -0.115197951 -0.115197951 H -0.115197951 -0.115197951 0.115197951 H -0.115197951 0.115197951 -0.115197951 Writing output data file ch4.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 1.249E-06 0.000E+00 total cpu time spent up to now is 0.7 secs per-process dynamical memory: 12.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 3.403E-08 0.000E+00 total cpu time spent up to now is 0.7 secs total energy = -15.96016073 Ry Harris-Foulkes estimate = -15.96018024 Ry estimated scf accuracy < 0.00002950 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.7 secs total energy = -15.96016925 Ry Harris-Foulkes estimate = -15.96017629 Ry estimated scf accuracy < 0.00001361 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -15.8648 -8.3383 -8.3383 -8.3383 highest occupied level (ev): -8.3383 ! total energy = -15.96017194 Ry Harris-Foulkes estimate = -15.96017192 Ry estimated scf accuracy < 0.00000006 Ry The total energy is the sum of the following terms: one-electron contribution = -25.63027657 Ry hartree contribution = 13.83561793 Ry xc contribution = -6.16077881 Ry ewald contribution = 1.99526551 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00086600 -0.00086600 -0.00086600 atom 3 type 2 force = -0.00086600 0.00086600 0.00086600 atom 4 type 2 force = 0.00086600 0.00086600 -0.00086600 atom 5 type 2 force = 0.00086600 -0.00086600 0.00086600 Total force = 0.003000 Total SCF correction = 0.000045 bfgs converged in 2 scf cycles and 1 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03) End of BFGS Geometry Optimization Final energy = -15.9601719377 Ry Begin final coordinates ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 H 0.115197951 0.115197951 0.115197951 H 0.115197951 -0.115197951 -0.115197951 H -0.115197951 -0.115197951 0.115197951 H -0.115197951 0.115197951 -0.115197951 End final coordinates Writing output data file ch4.save init_run : 0.11s CPU 0.15s WALL ( 1 calls) electrons : 0.34s CPU 0.45s WALL ( 2 calls) update_pot : 0.03s CPU 0.04s WALL ( 1 calls) forces : 0.04s CPU 0.04s WALL ( 2 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.20s CPU 0.24s WALL ( 11 calls) sum_band : 0.06s CPU 0.08s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls) mix_rho : 0.02s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 23 calls) cegterg : 0.20s CPU 0.23s WALL ( 11 calls) Called by sum_band: Called by *egterg: h_psi : 0.18s CPU 0.21s WALL ( 35 calls) g_psi : 0.00s CPU 0.00s WALL ( 23 calls) cdiaghg : 0.01s CPU 0.00s WALL ( 33 calls) Called by h_psi: h_psi:pot : 0.18s CPU 0.21s WALL ( 35 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls) vloc_psi : 0.18s CPU 0.21s WALL ( 35 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 43 calls) fft : 0.06s CPU 0.06s WALL ( 55 calls) fftw : 0.17s CPU 0.23s WALL ( 324 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 0.04s CPU 0.10s WALL ( 379 calls) PWSCF : 0.68s CPU 0.88s WALL This run was terminated on: 13:57:37 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=