Program PWSCF v.6.0 (svn rev. 13079) starts on 29Sep2020 at 18:25:57 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 methane_scf.in 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 gamma-point specific algorithms are used 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 2869 2869 717 115313 115313 14363 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= 5 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 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: ./H.pz-vbc.UPF MD5 check sum: b4742c37e165d3c4b97552e3cd66ffd5 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: ./C.pz-vbc.UPF MD5 check sum: f697e42eaa1e52b77fcf7925dd36a1dd 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 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) = ( 0.0798803 0.0798803 0.0798803 ) 2 H tau( 2) = ( -0.0798803 -0.0798803 0.0798803 ) 3 H tau( 3) = ( 0.0798803 -0.0798803 -0.0798803 ) 4 H tau( 4) = ( -0.0798803 0.0798803 -0.0798803 ) 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: 57657 G-vectors FFT dimensions: ( 64, 64, 64) Estimated max dynamical RAM per process > 42.63Mb Initial potential from superposition of free atoms Check: negative starting charge= -0.002917 starting charge 7.99987, renormalised to 8.00000 negative rho (up, down): 2.917E-03 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: 36.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.4 negative rho (up, down): 1.387E-03 0.000E+00 total cpu time spent up to now is 0.5 secs total energy = -15.84831737 Ry Harris-Foulkes estimate = -16.24065623 Ry estimated scf accuracy < 0.68376691 Ry iteration # 2 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 8.55E-03, avg # of iterations = 3.8 negative rho (up, down): 6.236E-04 0.000E+00 total cpu time spent up to now is 0.7 secs total energy = -15.96813607 Ry Harris-Foulkes estimate = -15.98167586 Ry estimated scf accuracy < 0.03639764 Ry iteration # 3 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 4.55E-04, avg # of iterations = 3.4 total cpu time spent up to now is 0.9 secs total energy = -15.96646185 Ry Harris-Foulkes estimate = -15.97054993 Ry estimated scf accuracy < 0.00852859 Ry iteration # 4 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.07E-04, avg # of iterations = 3.8 negative rho (up, down): 3.459E-05 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -15.96717854 Ry Harris-Foulkes estimate = -15.96871149 Ry estimated scf accuracy < 0.00279378 Ry iteration # 5 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 3.49E-05, avg # of iterations = 3.8 negative rho (up, down): 3.822E-07 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -15.96776388 Ry Harris-Foulkes estimate = -15.96779320 Ry estimated scf accuracy < 0.00006468 Ry iteration # 6 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 8.08E-07, avg # of iterations = 4.0 negative rho (up, down): 1.449E-08 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -15.96778318 Ry Harris-Foulkes estimate = -15.96778420 Ry estimated scf accuracy < 0.00000332 Ry iteration # 7 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 4.15E-08, avg # of iterations = 3.8 total cpu time spent up to now is 1.8 secs total energy = -15.96778309 Ry Harris-Foulkes estimate = -15.96778382 Ry estimated scf accuracy < 0.00000162 Ry iteration # 8 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.02E-08, avg # of iterations = 3.6 total cpu time spent up to now is 2.0 secs total energy = -15.96778323 Ry Harris-Foulkes estimate = -15.96778328 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.56E-09, avg # of iterations = 3.8 total cpu time spent up to now is 2.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7182 PWs) bands (ev): -16.6119 -9.1111 -9.1111 -9.1111 -0.5651 highest occupied, lowest unoccupied level (ev): -9.1111 -0.5651 ! total energy = -15.96778326 Ry Harris-Foulkes estimate = -15.96778326 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.26102175 Ry hartree contribution = 18.41287276 Ry xc contribution = -6.14148717 Ry ewald contribution = 7.02185290 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00003507 0.00003507 0.00003507 atom 2 type 1 force = -0.00003507 -0.00003507 0.00003507 atom 3 type 1 force = 0.00003507 -0.00003507 -0.00003507 atom 4 type 1 force = -0.00003507 0.00003507 -0.00003507 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000121 Total SCF correction = 0.000031 SCF correction compared to forces is large: reduce conv_thr to get better values Writing output data file ch4.save init_run : 0.16s CPU 0.21s WALL ( 1 calls) electrons : 2.44s CPU 1.99s WALL ( 1 calls) forces : 0.08s CPU 0.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.05s CPU 0.04s WALL ( 1 calls) potinit : 0.05s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 1.40s CPU 1.12s WALL ( 9 calls) sum_band : 0.33s CPU 0.26s WALL ( 9 calls) v_of_rho : 0.45s CPU 0.40s WALL ( 10 calls) mix_rho : 0.23s CPU 0.21s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 19 calls) rcgdiagg : 1.21s CPU 0.93s WALL ( 9 calls) wfcrot : 0.23s CPU 0.21s WALL ( 9 calls) Called by sum_band: Called by *cgdiagg: h_psi : 1.33s CPU 1.09s WALL ( 136 calls) rdiaghg : 0.01s CPU 0.00s WALL ( 9 calls) Called by h_psi: h_psi:pot : 1.33s CPU 1.09s WALL ( 136 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 136 calls) vloc_psi : 1.33s CPU 1.07s WALL ( 136 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 136 calls) h_1psi : 1.12s CPU 0.89s WALL ( 127 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 267 calls) fft : 0.36s CPU 0.29s WALL ( 41 calls) fftw : 1.26s CPU 1.01s WALL ( 337 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.62s CPU 0.51s WALL ( 378 calls) PWSCF : 2.75s CPU 2.36s WALL This run was terminated on: 18:25:59 29Sep2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=