Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:26 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 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 ============================================================ | pseudopotential report for atomic species: 1 | | pseudo potential version 7 3 2 | ------------------------------------------------------------ | hydrogen PBE exchange-corr | | z = 1. zv( 1) = 1. exfact = 5.00000 | | ifpcor = 0 atomic energy = -0.91772 Ry | | index orbital occupation energy | | 1 100 1.00 -0.48 | | rinner = 0.5000 | | new generation scheme: | | nbeta = 1 kkbeta = 271 rcloc = 0.6000 | | ibeta l epsilon rcut | | 1 0 -0.48 0.80 | ============================================================ 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 152 152 44 4138 4138 602 Max 153 153 45 4141 4141 603 Sum 305 305 89 8279 8279 1205 bravais-lattice index = 6 lattice parameter (alat) = 7.0000 a.u. unit-cell volume = 686.0000 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 80.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.000000 celldm(2)= 0.000000 celldm(3)= 2.000000 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 2.000000 ) 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 0.500000 ) PseudoPot. # 1 for hy read from file: /home/pietro/espresso-svn/pseudo/H_US.van MD5 check sum: a9a9bfe98ff56cf4de197d71fc46bb44 Pseudo is Ultrasoft, Zval = 1.0 Generated by Vanderbilt code, v. 7.3.2 Using radial grid of 399 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.500 atomic species valence mass pseudopotential H 1.00 1.00000 hy( 1.00) 4 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.0000000 0.0000000 0.2000000 ) 3 H tau( 3) = ( 0.0000000 0.0000000 0.4000000 ) 4 H tau( 4) = ( 0.0000000 0.0000000 0.6000000 ) 5 H tau( 5) = ( 0.0000000 0.0000000 0.8000000 ) 6 H tau( 6) = ( 0.0000000 0.0000000 1.0000000 ) 7 H tau( 7) = ( 0.0000000 0.0000000 1.2000000 ) 8 H tau( 8) = ( 0.0000000 0.0000000 1.4000000 ) 9 H tau( 9) = ( 0.0000000 0.0000000 1.6000000 ) 10 H tau( 10) = ( 0.0000000 0.0000000 1.8000000 ) 11 H tau( 11) = ( 0.3500000 0.3500000 0.8900000 ) 12 H tau( 12) = ( 0.3500000 0.3500000 1.1100000 ) number of k points= 4 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0312500), wk = 0.5000000 k( 2) = ( 0.0000000 0.0000000 0.0937500), wk = 0.5000000 k( 3) = ( 0.0000000 0.0000000 0.1562500), wk = 0.5000000 k( 4) = ( 0.0000000 0.0000000 0.2187500), wk = 0.5000000 Dense grid: 8279 G-vectors FFT dimensions: ( 20, 20, 40) Estimated max dynamical RAM per process > 4.56MB Estimated total allocated dynamical RAM > 9.11MB Initial potential from superposition of free atoms starting charge 11.99989, renormalised to 12.00000 Starting wfc are 12 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 0.1 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 1.109E-04 0.000E+00 total cpu time spent up to now is 0.2 secs total energy = -12.99472039 Ry Harris-Foulkes estimate = -13.38022909 Ry estimated scf accuracy < 0.77782810 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-03, avg # of iterations = 1.5 negative rho (up, down): 5.799E-04 0.000E+00 total cpu time spent up to now is 0.3 secs total energy = -13.03353463 Ry Harris-Foulkes estimate = -13.04201887 Ry estimated scf accuracy < 0.01567711 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 4.8 negative rho (up, down): 4.543E-04 0.000E+00 total cpu time spent up to now is 0.4 secs total energy = -13.03556787 Ry Harris-Foulkes estimate = -13.03583588 Ry estimated scf accuracy < 0.00048510 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-06, avg # of iterations = 3.0 negative rho (up, down): 4.086E-04 0.000E+00 total cpu time spent up to now is 0.4 secs total energy = -13.03567989 Ry Harris-Foulkes estimate = -13.03568801 Ry estimated scf accuracy < 0.00003342 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 1.8 negative rho (up, down): 4.189E-04 0.000E+00 total cpu time spent up to now is 0.5 secs total energy = -13.03568507 Ry Harris-Foulkes estimate = -13.03568648 Ry estimated scf accuracy < 0.00000254 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 2.0 negative rho (up, down): 4.072E-04 0.000E+00 total cpu time spent up to now is 0.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0312 ( 992 PWs) bands (ev): -15.1943 -12.8508 -12.1686 -7.2633 -4.8728 -3.5369 2.3015 2.8210 5.1364 6.0037 7.1421 7.7923 7.9918 8.4950 8.5145 9.1384 9.7517 10.4370 10.6357 10.8908 k = 0.0000 0.0000 0.0938 ( 1004 PWs) bands (ev): -15.1106 -13.4331 -11.4217 -7.3596 -6.0287 -2.1086 2.0476 3.2040 5.1630 6.0867 6.3675 6.8335 7.7514 8.2180 8.4690 8.8390 9.8791 10.1349 11.6622 12.1492 k = 0.0000 0.0000 0.1562 ( 1008 PWs) bands (ev): -14.9457 -13.9357 -10.5899 -7.8107 -6.7465 -0.5863 1.8528 3.6234 4.4961 5.2801 6.2503 6.4798 7.2932 7.8482 8.2903 9.3816 9.6763 10.7476 12.0414 12.6903 k = 0.0000 0.0000 0.2188 ( 1008 PWs) bands (ev): -14.6976 -14.3516 -9.6902 -8.7035 -6.9227 1.0049 1.7625 2.7694 3.9425 5.1343 6.4755 6.6286 6.9065 7.1337 8.3940 9.4030 10.2293 11.2236 11.6799 12.6990 the Fermi energy is 1.1303 ev ! total energy = -13.03568553 Ry Harris-Foulkes estimate = -13.03568600 Ry estimated scf accuracy < 0.00000072 Ry The total energy is the sum of the following terms: one-electron contribution = -14.15363172 Ry hartree contribution = 8.96498480 Ry xc contribution = -9.17963693 Ry ewald contribution = 1.33219057 Ry smearing contrib. (-TS) = 0.00040775 Ry convergence has been achieved in 6 iterations Writing output data file chainH2.save init_run : 0.05s CPU 0.05s WALL ( 1 calls) electrons : 0.46s CPU 0.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.39s CPU 0.41s WALL ( 6 calls) sum_band : 0.04s CPU 0.03s WALL ( 6 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 7 calls) newd : 0.00s CPU 0.00s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 52 calls) cegterg : 0.39s CPU 0.40s WALL ( 24 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 24 calls) addusdens : 0.00s CPU 0.00s WALL ( 6 calls) Called by *egterg: h_psi : 0.18s CPU 0.16s WALL ( 108 calls) s_psi : 0.00s CPU 0.01s WALL ( 108 calls) g_psi : 0.00s CPU 0.00s WALL ( 80 calls) cdiaghg : 0.07s CPU 0.09s WALL ( 104 calls) Called by h_psi: h_psi:pot : 0.18s CPU 0.15s WALL ( 108 calls) h_psi:calbec : 0.01s CPU 0.02s WALL ( 108 calls) vloc_psi : 0.15s CPU 0.13s WALL ( 108 calls) add_vuspsi : 0.02s CPU 0.01s WALL ( 108 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 132 calls) fft : 0.01s CPU 0.01s WALL ( 89 calls) fftw : 0.13s CPU 0.12s WALL ( 3186 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) Parallel routines fft_scatter : 0.04s CPU 0.04s WALL ( 3275 calls) PWSCF : 0.55s CPU 0.57s WALL This run was terminated on: 10:10:26 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=