Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16:21 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 Serial version Reading input from uspp1-coulomb.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 ============================================================ | pseudopotential report for atomic species: 1 | | pseudo potential version 7 3 2 | ------------------------------------------------------------ | oxygen PBE exchange-corr | | z = 8. zv( 1) = 6. exfact = 5.00000 | | ifpcor = 0 atomic energy = -31.58351 Ry | | index orbital occupation energy | | 1 200 2.00 -1.76 | | 2 210 4.00 -0.66 | | rinner = 0.7000 0.7000 0.7000 | | new generation scheme: | | nbeta = 4 kkbeta = 519 rcloc = 1.0000 | | ibeta l epsilon rcut | | 1 0 -1.76 1.20 | | 2 0 -0.66 1.20 | | 3 1 -1.76 1.20 | | 4 1 -0.66 1.20 | ============================================================ gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 3181 3181 793 135043 135043 16879 bravais-lattice index = 1 lattice parameter (alat) = 20.0000 a.u. unit-cell volume = 8000.0000 (a.u.)^3 number of atoms/cell = 3 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-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 20.000000 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 ox read from file: /home/giannozz/trunk/espresso/test-suite/..//pseudo/O_US.van MD5 check sum: 7e325307d184e51bd80757047dcf04f9 Pseudo is Ultrasoft, Zval = 6.0 Generated by Vanderbilt code, v. 7.3.2 Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.700 0.700 0.700 PseudoPot. # 2 for H read from file: /home/giannozz/trunk/espresso/test-suite/..//pseudo/H.coulomb-ae.UPF MD5 check sum: 77822c82c66c143e367914000e4b9459 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1451 points, 0 beta functions with: atomic species valence mass pseudopotential O 6.00 16.00000 ox( 1.00) H 1.00 2.00000 H ( 1.00) 4 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 2 H tau( 2) = ( 0.5866250 0.4837850 0.5000000 ) 3 H tau( 3) = ( 0.4837850 0.5866250 0.5000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 67522 G-vectors FFT dimensions: ( 64, 64, 64) Estimated max dynamical RAM per process > 103.17 MB Initial potential from superposition of free atoms Check: negative starting charge= -0.065614 starting charge 7.99998, renormalised to 8.00000 negative rho (up, down): 6.561E-02 0.000E+00 Starting wfc are 4 randomized atomic wfcs total cpu time spent up to now is 1.0 secs per-process dynamical memory: 42.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 6.002E-02 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -34.11645167 Ry Harris-Foulkes estimate = -34.52232240 Ry estimated scf accuracy < 0.55238556 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.90E-03, avg # of iterations = 3.0 negative rho (up, down): 5.161E-02 0.000E+00 total cpu time spent up to now is 2.2 secs total energy = -34.22925987 Ry Harris-Foulkes estimate = -34.52746502 Ry estimated scf accuracy < 0.63710179 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.90E-03, avg # of iterations = 2.0 negative rho (up, down): 6.240E-02 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -34.35967400 Ry Harris-Foulkes estimate = -34.36268724 Ry estimated scf accuracy < 0.00664156 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.30E-05, avg # of iterations = 2.0 negative rho (up, down): 6.003E-02 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -34.36203858 Ry Harris-Foulkes estimate = -34.36247182 Ry estimated scf accuracy < 0.00121371 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 1.0 negative rho (up, down): 6.000E-02 0.000E+00 total cpu time spent up to now is 4.1 secs total energy = -34.36205087 Ry Harris-Foulkes estimate = -34.36209384 Ry estimated scf accuracy < 0.00012691 Ry iteration # 6 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 2.0 negative rho (up, down): 6.023E-02 0.000E+00 total cpu time spent up to now is 4.7 secs total energy = -34.36206330 Ry Harris-Foulkes estimate = -34.36206349 Ry estimated scf accuracy < 0.00000126 Ry iteration # 7 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 3.0 negative rho (up, down): 6.021E-02 0.000E+00 total cpu time spent up to now is 5.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev): -25.4732 -13.5022 -8.8357 -7.1781 highest occupied level (ev): -7.1781 ! total energy = -34.36206338 Ry Harris-Foulkes estimate = -34.36206373 Ry estimated scf accuracy < 0.00000089 Ry The total energy is the sum of the following terms: one-electron contribution = -65.19442528 Ry hartree contribution = 34.05257706 Ry xc contribution = -8.46886465 Ry ewald contribution = 5.24864950 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.09645906 -0.09645906 0.00000000 atom 2 type 2 force = 0.10483288 -0.00837382 0.00000000 atom 3 type 2 force = -0.00837382 0.10483288 0.00000000 Total force = 0.201814 Total SCF correction = 0.000494 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.33 0.00000523 -0.00000613 0.00000000 0.77 -0.90 0.00 -0.00000613 0.00000523 -0.00000000 -0.90 0.77 -0.00 0.00000000 -0.00000000 -0.00001714 0.00 -0.00 -2.52 Writing output data file pwscf.save init_run : 0.89s CPU 0.92s WALL ( 1 calls) electrons : 4.16s CPU 4.37s WALL ( 1 calls) forces : 0.29s CPU 0.31s WALL ( 1 calls) stress : 0.62s CPU 0.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.04s CPU 0.04s WALL ( 1 calls) potinit : 0.37s CPU 0.39s WALL ( 1 calls) Called by electrons: c_bands : 0.74s CPU 0.74s WALL ( 7 calls) sum_band : 0.78s CPU 0.88s WALL ( 7 calls) v_of_rho : 2.35s CPU 2.37s WALL ( 8 calls) newd : 0.46s CPU 0.55s WALL ( 8 calls) mix_rho : 0.17s CPU 0.17s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 15 calls) regterg : 0.71s CPU 0.71s WALL ( 7 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 7 calls) addusdens : 0.47s CPU 0.56s WALL ( 7 calls) Called by *egterg: h_psi : 0.68s CPU 0.67s WALL ( 23 calls) s_psi : 0.00s CPU 0.01s WALL ( 23 calls) g_psi : 0.00s CPU 0.00s WALL ( 15 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 22 calls) Called by h_psi: h_psi:pot : 0.68s CPU 0.67s WALL ( 23 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 23 calls) vloc_psi : 0.65s CPU 0.64s WALL ( 23 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 23 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 35 calls) fft : 1.28s CPU 1.28s WALL ( 111 calls) fftw : 0.69s CPU 0.66s WALL ( 100 calls) PWSCF : 6.09s CPU 6.43s WALL This run was terminated on: 10:16:27 12Jul2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=