Program PWSCF v.5.0.2 (svn rev. 9392) starts on 12Nov2013 at 15: 2:44 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.php Parallel version (MPI & OpenMP), running on 8 processor cores Number of MPI processes: 8 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 8 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 Waiting for input... Reading input from standard input file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 794 396 98 57322 20250 2534 Max 798 398 100 57324 20278 2541 Sum 6369 3181 793 458581 162113 20303 Tot 3185 1591 397 bravais-lattice index = 6 lattice parameter (alat) = 20.0000 a.u. unit-cell volume = 9600.0000 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Effective Screening Medium Method ================================= field strength (Ry/a.u.) = 0.00 ESM offset from cell edge (a.u.) = 0.00 grid points for fit at edges = 4 Ordinary Periodic Boundary Conditions celldm(1)= 20.000000 celldm(2)= 0.000000 celldm(3)= 1.200000 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 1.200000 ) 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 0.833333 ) PseudoPot. # 1 for H read from file: /opt/shared/progs/qe-4.3.2/pseudo/H.pbe-rrkjus.UPF MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1061 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /opt/shared/progs/qe-4.3.2/pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 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 1.00794 H ( 1.00) O 6.00 55.84700 O ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.5000000 0.0000000 ) 2 H tau( 2) = ( 0.0431388 0.4310286 0.0430783 ) 3 H tau( 3) = ( 0.0366354 0.5764064 0.0359492 ) number of k points= 1 gaussian smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 229291 G-vectors FFT dimensions: ( 96, 96, 120) Smooth grid: 81057 G-vectors FFT dimensions: ( 64, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 1267, 8) NL pseudopotentials 0.23 Mb ( 1267, 12) Each V/rho on FFT grid 2.11 Mb ( 138240) Each G-vector array 0.22 Mb ( 28661) G-vector shells 0.06 Mb ( 8035) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 1267, 32) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 12, 8) Arrays for rho mixing 16.88 Mb ( 138240, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.001104 starting charge 7.80759, renormalised to 8.00000 negative rho (up, down): 0.113E-02 0.000E+00 Starting wfc are 6 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 23.3 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 negative rho (up, down): 0.623E-03 0.000E+00 total cpu time spent up to now is 19.5 secs total energy = -34.15557379 Ry Harris-Foulkes estimate = -34.57481941 Ry estimated scf accuracy < 0.66669472 Ry iteration # 2 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.33E-03, avg # of iterations = 2.0 negative rho (up, down): 0.151E-02 0.000E+00 total cpu time spent up to now is 25.0 secs total energy = -34.24877734 Ry Harris-Foulkes estimate = -34.29906650 Ry estimated scf accuracy < 0.12014699 Ry iteration # 3 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 2.0 negative rho (up, down): 0.126E-02 0.000E+00 total cpu time spent up to now is 30.2 secs total energy = -34.25170394 Ry Harris-Foulkes estimate = -34.26168840 Ry estimated scf accuracy < 0.01765084 Ry iteration # 4 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 5.0 negative rho (up, down): 0.570E-03 0.000E+00 total cpu time spent up to now is 36.4 secs total energy = -34.25343208 Ry Harris-Foulkes estimate = -34.25349959 Ry estimated scf accuracy < 0.00042391 Ry iteration # 5 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.30E-06, avg # of iterations = 6.0 negative rho (up, down): 0.543E-03 0.000E+00 total cpu time spent up to now is 42.6 secs total energy = -34.25355847 Ry Harris-Foulkes estimate = -34.25352803 Ry estimated scf accuracy < 0.00003759 Ry iteration # 6 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 7.0 negative rho (up, down): 0.402E-03 0.000E+00 total cpu time spent up to now is 48.4 secs total energy = -34.25356918 Ry Harris-Foulkes estimate = -34.25356717 Ry estimated scf accuracy < 0.00000362 Ry iteration # 7 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.52E-08, avg # of iterations = 2.0 negative rho (up, down): 0.290E-03 0.000E+00 total cpu time spent up to now is 50.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10152 PWs) bands (ev): -25.2556 -13.0543 -9.1759 -7.1534 -0.9888 0.2064 0.6283 0.6579 the Fermi energy is -4.0776 ev ! total energy = -34.25356992 Ry Harris-Foulkes estimate = -34.25357026 Ry estimated scf accuracy < 0.00000086 Ry The total energy is the sum of the following terms: one-electron contribution = -65.18301382 Ry hartree contribution = 34.02243491 Ry xc contribution = -8.39484762 Ry ewald contribution = 5.30185662 Ry smearing contrib. (-TS) = 0.00000000 Ry ESM Charge and Potential ======================== z (A) Tot chg (e/A) Avg v_hartree Avg v_local Avg v_hart+v_loc (eV) (eV) (eV) ========================================================================== -6.24 0.0000 -6.7256539 6.8221255 0.0964716 -6.14 0.0000 -6.7161694 6.8162384 0.1000691 -6.03 0.0000 -6.6952867 6.7990479 0.1037612 -5.93 0.0000 -6.6630058 6.7703759 0.1073701 -5.82 0.0000 -6.6193268 6.7303702 0.1110434 -5.72 0.0000 -6.5642497 6.6789256 0.1146760 -5.61 0.0000 -6.4977743 6.6160961 0.1183217 -5.50 0.0000 -6.4199009 6.5418835 0.1219826 -5.40 0.0000 -6.3306292 6.4562299 0.1256006 -5.29 0.0000 -6.2299595 6.3592448 0.1292854 -5.19 0.0000 -6.1178916 6.2507760 0.1328844 -5.08 0.0000 -5.9944255 6.1310063 0.1365808 -4.97 0.0000 -5.8595613 5.9997370 0.1401756 -4.87 0.0000 -5.7132990 5.8571662 0.1438671 -4.76 0.0000 -5.5556386 5.7031129 0.1474743 -4.66 0.0000 -5.3865801 5.5377254 0.1511453 -4.55 0.0000 -5.2061235 5.3609011 0.1547777 -4.45 0.0000 -5.0142688 5.1726877 0.1584189 -4.34 0.0000 -4.8110161 4.9730977 0.1620816 -4.23 0.0000 -4.5963654 4.7620580 0.1656926 -4.13 0.0000 -4.3703168 4.5396975 0.1693807 -4.02 0.0000 -4.1328703 4.3058410 0.1729707 -3.92 0.0000 -3.8840261 4.0606965 0.1766704 -3.81 0.0000 -3.6237842 3.8040398 0.1802556 -3.70 0.0001 -3.3521449 3.5360928 0.1839479 -3.60 0.0001 -3.0691085 3.2566549 0.1875464 -3.49 0.0001 -2.7746754 2.9658875 0.1912121 -3.39 0.0001 -2.4688461 2.6636836 0.1948375 -3.28 0.0002 -2.1516211 2.3500845 0.1984634 -3.18 0.0003 -1.8230016 2.0251210 0.2021194 -3.07 0.0004 -1.4829892 1.6886896 0.2057005 -2.96 0.0006 -1.1315861 1.3409611 0.2093750 -2.86 0.0008 -0.7687954 0.9817087 0.2129133 -2.75 0.0011 -0.3946207 0.6111985 0.2165778 -2.65 0.0015 -0.0090672 0.2291461 0.2200788 -2.54 0.0022 0.3878569 -0.1641697 0.2236871 -2.43 0.0032 0.7961392 -0.5689971 0.2271421 -2.33 0.0045 1.2157622 -0.9851427 0.2306195 -2.22 0.0062 1.6467021 -1.4127236 0.2339785 -2.12 0.0086 2.0889277 -1.8517156 0.2372121 -2.01 0.0122 2.5423939 -2.3020398 0.2403541 -1.91 0.0178 3.0070342 -2.7638805 0.2431537 -1.80 0.0257 3.4827478 -3.2369546 0.2457932 -1.69 0.0369 3.9693894 -3.7216279 0.2477615 -1.59 0.0524 4.4667556 -4.2174772 0.2492784 -1.48 0.0748 4.9745620 -4.7249490 0.2496130 -1.38 0.1087 5.4923956 -5.2436154 0.2487801 -1.27 0.1603 6.0196340 -5.7738373 0.2457967 -1.16 0.2372 6.5553326 -6.3153744 0.2399582 -1.06 0.3493 7.0980853 -6.8682879 0.2297974 -0.95 0.5132 7.6458393 -7.4327607 0.2130786 -0.85 0.7597 8.1955823 -8.0082823 0.1873001 -0.74 1.1377 8.7427794 -8.5958326 0.1469468 -0.64 1.7073 9.2805001 -9.1924498 0.0880502 -0.53 2.5448 9.7983225 -9.8019441 -0.0036216 -0.42 3.7137 10.2809807 -10.4368885 -0.1559078 -0.32 5.0898 10.7074943 -11.0749342 -0.3674399 -0.21 6.2358 11.0536565 -11.6421275 -0.5884710 -0.11 6.8058 11.2993066 -12.0703373 -0.7710307 0.00 7.0422 11.4337139 -12.3244386 -0.8907247 0.11 7.2504 11.4520691 -12.3964478 -0.9443786 0.21 7.1410 11.3511038 -12.2838945 -0.9327907 0.32 6.3912 11.1333372 -11.9808999 -0.8475626 0.42 5.1990 10.8119973 -11.5292176 -0.7172203 0.53 3.9392 10.4080647 -10.9967589 -0.5886942 0.64 2.8313 9.9440112 -10.4133819 -0.4693707 0.74 1.9596 9.4397621 -9.7947695 -0.3550074 0.85 1.3332 8.9110779 -9.1782351 -0.2671572 0.95 0.9074 8.3693644 -8.5809489 -0.2115845 1.06 0.6197 7.8224238 -7.9942374 -0.1718136 1.16 0.4234 7.2755312 -7.4188539 -0.1433227 1.27 0.2884 6.7322844 -6.8547468 -0.1224624 1.38 0.1965 6.1951525 -6.3020401 -0.1068876 1.48 0.1350 5.6658171 -5.7608402 -0.0950231 1.59 0.0941 5.1454058 -5.2308440 -0.0854382 1.69 0.0662 4.6346712 -4.7124985 -0.0778274 1.80 0.0466 4.1341246 -4.2052675 -0.0711429 1.91 0.0326 3.6441249 -3.7097243 -0.0655994 2.01 0.0227 3.1649277 -3.2253063 -0.0603786 2.12 0.0160 2.6967135 -2.7525247 -0.0558111 2.22 0.0114 2.2396056 -2.2909522 -0.0513466 2.33 0.0082 1.7936877 -1.8409091 -0.0472213 2.43 0.0059 1.3590178 -1.4021953 -0.0431775 2.54 0.0042 0.9356382 -0.9748873 -0.0392491 2.65 0.0029 0.5235806 -0.5590262 -0.0354456 2.75 0.0021 0.1228677 -0.1544674 -0.0315997 2.86 0.0015 -0.2664847 0.2385615 -0.0279232 2.96 0.0011 -0.6444661 0.6203463 -0.0241199 3.07 0.0008 -1.0110694 0.9905702 -0.0204992 3.18 0.0006 -1.3662891 1.3495533 -0.0167358 3.28 0.0004 -1.7101210 1.6969982 -0.0131228 3.39 0.0003 -2.0425620 2.0331573 -0.0094047 3.49 0.0002 -2.3636098 2.3578406 -0.0057692 3.60 0.0002 -2.6732632 2.6711639 -0.0020993 3.70 0.0001 -2.9715213 2.9730910 0.0015697 3.81 0.0001 -3.2583833 3.2635797 0.0051964 3.92 0.0001 -3.5338486 3.5427432 0.0088946 4.02 0.0000 -3.7979168 3.8104097 0.0124929 4.13 0.0000 -4.0505876 4.0667932 0.0162056 4.23 0.0000 -4.2918608 4.3116567 0.0197959 4.34 0.0000 -4.5217362 4.5452399 0.0235037 4.45 0.0000 -4.7402139 4.7673200 0.0271062 4.55 0.0000 -4.9472936 4.9780855 0.0307919 4.66 0.0000 -5.1429753 5.1773963 0.0344210 4.76 0.0000 -5.3272590 5.3653341 0.0380751 4.87 0.0000 -5.5001446 5.5418806 0.0417360 4.97 0.0000 -5.6616322 5.7069911 0.0453589 5.08 0.0000 -5.8117216 5.8607679 0.0490463 5.19 0.0000 -5.9504130 6.0030608 0.0526478 5.29 0.0000 -6.0777062 6.1340546 0.0563484 5.40 0.0000 -6.1936013 6.2535458 0.0599445 5.50 0.0000 -6.2980982 6.3617396 0.0636413 5.61 0.0000 -6.3911970 6.4584459 0.0672489 5.72 0.0000 -6.4728977 6.5438242 0.0709265 5.82 0.0000 -6.5432002 6.6177581 0.0745580 5.93 0.0000 -6.6021045 6.6803119 0.0782074 6.03 0.0000 -6.6496107 6.7314783 0.0818675 6.14 0.0000 -6.6857187 6.7712077 0.0854890 6.24 0.0000 -6.7104286 6.7996019 0.0891733 6.35 0.0000 -6.7237403 6.8165157 0.0927754 convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00042044 -0.00019295 -0.00017369 atom 2 type 1 force = 0.00016453 0.00018211 0.00004557 atom 3 type 1 force = 0.00025591 0.00001083 0.00012812 Total force = 0.000286 Total SCF correction = 0.000134 SCF correction compared to forces is large: reduce conv_thr to get better values Writing output data file H2O.save init_run : 1.18s CPU 4.04s WALL ( 1 calls) electrons : 7.00s CPU 40.23s WALL ( 1 calls) forces : 0.67s CPU 0.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.10s CPU 0.45s WALL ( 1 calls) potinit : 0.55s CPU 1.35s WALL ( 1 calls) Called by electrons: c_bands : 2.61s CPU 5.96s WALL ( 7 calls) sum_band : 0.82s CPU 1.76s WALL ( 7 calls) v_of_rho : 1.92s CPU 4.42s WALL ( 8 calls) newd : 0.34s CPU 0.75s WALL ( 8 calls) mix_rho : 0.33s CPU 0.74s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 15 calls) regterg : 2.61s CPU 5.95s WALL ( 7 calls) Called by *egterg: h_psi : 0.89s CPU 1.99s WALL ( 38 calls) s_psi : 0.00s CPU 0.00s WALL ( 38 calls) g_psi : 0.00s CPU 0.00s WALL ( 30 calls) rdiaghg : 0.75s CPU 1.98s WALL ( 37 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 38 calls) General routines calbec : 0.21s CPU 0.46s WALL ( 49 calls) fft : 2.35s CPU 5.22s WALL ( 127 calls) ffts : 0.06s CPU 0.13s WALL ( 15 calls) fftw : 0.76s CPU 1.77s WALL ( 236 calls) interpolate : 0.31s CPU 0.65s WALL ( 15 calls) davcio : 0.00s CPU 0.26s WALL ( 7 calls) Parallel routines fft_scatter : 2.34s CPU 5.97s WALL ( 378 calls) PWSCF : 0m10.05s CPU 1m43.01s WALL This run was terminated on: 15: 4:27 12Nov2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=