Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:59:56 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 H.pz-vbc.UPF: wavefunction(s) 1S renormalized 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 446 446 109 14262 14262 1779 Max 448 448 110 14264 14264 1784 Sum 1789 1789 437 57051 57051 7123 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (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 = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 15.000000 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 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: PseudoPot. # 2 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 H 1.00 1.00000 H ( 1.00) C 4.00 12.00000 C ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 ) 2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 ) 3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 ) 4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 ) 5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 57051 G-vectors FFT dimensions: ( 48, 48, 48) Estimated max dynamical RAM per process > 9.03Mb Estimated total allocated dynamical RAM > 36.13Mb Initial potential from superposition of free atoms Check: negative starting charge= -0.004620 starting charge 7.99985, renormalised to 8.00000 negative rho (up, down): 4.620E-03 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.5 secs per-process dynamical memory: 13.5 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 6.281E-03 0.000E+00 total cpu time spent up to now is 0.6 secs total energy = -15.82854886 Ry Harris-Foulkes estimate = -16.28213775 Ry estimated scf accuracy < 0.76942180 Ry iteration # 2 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.62E-03, avg # of iterations = 2.0 negative rho (up, down): 6.337E-03 0.000E+00 total cpu time spent up to now is 0.6 secs total energy = -15.99743766 Ry Harris-Foulkes estimate = -16.01776857 Ry estimated scf accuracy < 0.04912825 Ry iteration # 3 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.14E-04, avg # of iterations = 2.0 negative rho (up, down): 8.618E-03 0.000E+00 total cpu time spent up to now is 0.7 secs total energy = -15.99959139 Ry Harris-Foulkes estimate = -16.00492495 Ry estimated scf accuracy < 0.01252355 Ry iteration # 4 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 2.0 negative rho (up, down): 7.756E-03 0.000E+00 total cpu time spent up to now is 0.8 secs total energy = -16.00001122 Ry Harris-Foulkes estimate = -16.00245728 Ry estimated scf accuracy < 0.00551034 Ry iteration # 5 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.89E-05, avg # of iterations = 1.0 negative rho (up, down): 7.782E-03 0.000E+00 total cpu time spent up to now is 0.8 secs total energy = -16.00029538 Ry Harris-Foulkes estimate = -16.00034009 Ry estimated scf accuracy < 0.00025415 Ry iteration # 6 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 3.0 negative rho (up, down): 7.868E-03 0.000E+00 total cpu time spent up to now is 0.9 secs total energy = -16.00035807 Ry Harris-Foulkes estimate = -16.00037516 Ry estimated scf accuracy < 0.00004042 Ry iteration # 7 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.05E-07, avg # of iterations = 2.0 negative rho (up, down): 7.884E-03 0.000E+00 total cpu time spent up to now is 1.0 secs total energy = -16.00036288 Ry Harris-Foulkes estimate = -16.00036503 Ry estimated scf accuracy < 0.00000878 Ry iteration # 8 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.0 negative rho (up, down): 7.882E-03 0.000E+00 total cpu time spent up to now is 1.0 secs total energy = -16.00036267 Ry Harris-Foulkes estimate = -16.00036399 Ry estimated scf accuracy < 0.00000520 Ry iteration # 9 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.51E-08, avg # of iterations = 1.0 negative rho (up, down): 7.884E-03 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -16.00036209 Ry Harris-Foulkes estimate = -16.00036273 Ry estimated scf accuracy < 0.00000238 Ry iteration # 10 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 1.0 negative rho (up, down): 7.886E-03 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -16.00036217 Ry Harris-Foulkes estimate = -16.00036225 Ry estimated scf accuracy < 0.00000051 Ry iteration # 11 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.33E-09, avg # of iterations = 1.0 negative rho (up, down): 7.889E-03 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -16.00036213 Ry Harris-Foulkes estimate = -16.00036219 Ry estimated scf accuracy < 0.00000032 Ry iteration # 12 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.00E-09, avg # of iterations = 2.0 negative rho (up, down): 7.892E-03 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -16.00036217 Ry Harris-Foulkes estimate = -16.00036216 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 negative rho (up, down): 7.897E-03 0.000E+00 total cpu time spent up to now is 1.4 secs total energy = -16.00036215 Ry Harris-Foulkes estimate = -16.00036217 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 negative rho (up, down): 7.907E-03 0.000E+00 total cpu time spent up to now is 1.4 secs total energy = -16.00036214 Ry Harris-Foulkes estimate = -16.00036215 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.22E-10, avg # of iterations = 1.0 negative rho (up, down): 7.904E-03 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -16.00036214 Ry Harris-Foulkes estimate = -16.00036215 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 1.0 negative rho (up, down): 7.901E-03 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -16.00036215 Ry Harris-Foulkes estimate = -16.00036214 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 1.0 negative rho (up, down): 7.905E-03 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -16.00036216 Ry Harris-Foulkes estimate = -16.00036215 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 1.0 negative rho (up, down): 7.903E-03 0.000E+00 total cpu time spent up to now is 1.7 secs total energy = -16.00036218 Ry Harris-Foulkes estimate = -16.00036216 Ry estimated scf accuracy < 0.00000006 Ry iteration # 19 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 2.0 negative rho (up, down): 7.911E-03 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -16.00036214 Ry Harris-Foulkes estimate = -16.00036218 Ry estimated scf accuracy < 0.00000011 Ry iteration # 20 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 3.0 negative rho (up, down): 7.912E-03 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -16.00036214 Ry Harris-Foulkes estimate = -16.00036215 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 1.0 negative rho (up, down): 7.905E-03 0.000E+00 total cpu time spent up to now is 1.9 secs total energy = -16.00036214 Ry Harris-Foulkes estimate = -16.00036214 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 2.0 negative rho (up, down): 7.905E-03 0.000E+00 total cpu time spent up to now is 2.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -16.4340 -8.9763 -8.9763 -8.9763 highest occupied level (ev): -8.9763 ! total energy = -16.00036214 Ry Harris-Foulkes estimate = -16.00036214 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -35.04004096 Ry hartree contribution = 18.32674272 Ry xc contribution = -6.11312708 Ry ewald contribution = 6.82606317 Ry convergence has been achieved in 22 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000465 0.00000465 0.00000465 atom 2 type 1 force = -0.00000465 -0.00000465 0.00000465 atom 3 type 1 force = 0.00000465 -0.00000465 -0.00000465 atom 4 type 1 force = -0.00000465 0.00000465 -0.00000465 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000016 Total SCF correction = 0.000012 SCF correction compared to forces is large: reduce conv_thr to get better values Writing output data file ch4.save init_run : 0.38s CPU 0.43s WALL ( 1 calls) electrons : 1.37s CPU 1.48s WALL ( 1 calls) forces : 0.06s CPU 0.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 0.34s CPU 0.37s WALL ( 22 calls) sum_band : 0.47s CPU 0.51s WALL ( 22 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 23 calls) newd : 0.31s CPU 0.33s WALL ( 23 calls) mix_rho : 0.14s CPU 0.15s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 45 calls) cegterg : 0.32s CPU 0.34s WALL ( 22 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 22 calls) addusdens : 0.35s CPU 0.35s WALL ( 22 calls) Called by *egterg: h_psi : 0.26s CPU 0.29s WALL ( 58 calls) s_psi : 0.02s CPU 0.01s WALL ( 58 calls) g_psi : 0.00s CPU 0.00s WALL ( 35 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 57 calls) Called by h_psi: h_psi:pot : 0.26s CPU 0.28s WALL ( 58 calls) h_psi:calbec : 0.01s CPU 0.02s WALL ( 58 calls) vloc_psi : 0.24s CPU 0.26s WALL ( 58 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 58 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 84 calls) fft : 0.12s CPU 0.15s WALL ( 139 calls) fftw : 0.25s CPU 0.28s WALL ( 542 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.12s CPU 0.14s WALL ( 681 calls) PWSCF : 1.96s CPU 2.14s WALL This run was terminated on: 10:59:59 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=