Program PWSCF v.4.3a starts on 2Feb2011 at 16: 4:38 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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 4 processors R & G space division: proc/pool = 4 EXPERIMENTAL VERSION WITH EXACT EXCHANGE 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... XC functional enforced from input : Exchange-correlation = VDW-DF (1449) EXX-fraction = 0.00 !!! Any further DFT definition will be discarded !!! Please, verify this is what you really want ! file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized file H.pbe-rrkjus.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 Stick Mesh ---------- nst = 1539, nstw = 258, nsts = 1025 n.st n.stw n.sts n.g n.gw n.gs min 768 127 512 40311 2739 21932 max 770 130 513 40318 2746 21968 3077 515 2049 161263 10971 87777 bravais-lattice index = 8 lattice parameter (a_0) = 15.0000 a.u. unit-cell volume = 3953.7707 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 180.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = VDW-DF (1449) EXX-fraction = 0.00 celldm(1)= 15.000000 celldm(2)= 0.954545 celldm(3)= 1.227273 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.954545 0.000000 ) a(3) = ( 0.000000 0.000000 1.227273 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.047619 0.000000 ) b(3) = ( 0.000000 0.000000 0.814815 ) PseudoPot. # 1 for O read from file 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 PseudoPot. # 2 for H read from file 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 vdW kernel table read from file vdW_kernel_table MD5 check sum: 817ad53ab2170a1e8f804b1752af3b34 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) H 1.00 1.00794 H ( 1.00) 2 Sym.Ops. (no inversion) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) point group C_s (m) there are 2 classes the character table: E s A' 1.00 1.00 A'' 1.00 -1.00 the symmetry operations in each class: E 1 s 2 Cartesian axes site n. atom positions (a_0 units) 1 O tau( 1) = ( 0.0000000 0.0016540 -0.0072484 ) 2 H tau( 2) = ( 0.0000000 0.0981485 -0.0826521 ) 3 H tau( 3) = ( 0.0000000 0.0490883 0.1065556 ) 4 O tau( 4) = ( 0.0000000 0.1117595 0.3550478 ) 5 H tau( 5) = ( -0.0975766 0.0656956 0.4133167 ) 6 H tau( 6) = ( 0.0975766 0.0656956 0.4133167 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 O tau( 1) = ( 0.0000000 0.0017328 -0.0059061 ) 2 H tau( 2) = ( 0.0000000 0.1028222 -0.0673461 ) 3 H tau( 3) = ( 0.0000000 0.0514258 0.0868231 ) 4 O tau( 4) = ( 0.0000000 0.1170814 0.2892982 ) 5 H tau( 5) = ( -0.0975766 0.0688239 0.3367766 ) 6 H tau( 6) = ( 0.0975766 0.0688239 0.3367766 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 1025.8770 ( 80632 G-vectors) FFT grid: ( 72, 64, 80) G cutoff = 683.9180 ( 43889 G-vectors) smooth grid: ( 54, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 1373, 8) NL pseudopotentials 0.50 Mb ( 1373, 24) Each V/rho on FFT grid 1.41 Mb ( 92160) Each G-vector array 0.15 Mb ( 20158) G-vector shells 0.07 Mb ( 9015) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 1373, 32) Each subspace H/S matrix 0.01 Mb ( 32, 32) Each matrix 0.00 Mb ( 24, 8) Arrays for rho mixing 11.25 Mb ( 92160, 8) Initial potential from superposition of free atoms starting charge 15.61518, renormalised to 16.00000 negative rho (up, down): 0.281E-04 0.000E+00 --------------------------------------------------------------------------------- Carrying out vdW-DF run using the following parameters: Nqs = 20 Nr_points = 1024 r_max = 100.000 q_mesh = 0.00001000 0.04494208 0.09755937 0.15916263 0.23128650 0.31572767 0.41458969 0.53033537 0.66584808 0.82450364 1.01025438 1.22772762 1.48234092 1.78043706 2.12944203 2.53805004 3.01644009 3.57652955 4.23227104 5.00000000 Gradients computed in Reciprocal space --------------------------------------------------------------------------------- ---------------------------------------------------------------- Non-local correlation energy = 0.275009460339709 ---------------------------------------------------------------- Starting wfc are 12 atomic wfcs total cpu time spent up to now is 2.80 secs per-process dynamical memory: 41.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.249E-04 0.000E+00 ---------------------------------------------------------------- Non-local correlation energy = 0.302276450030018 ---------------------------------------------------------------- total cpu time spent up to now is 4.82 secs total energy = -68.62046199 Ry Harris-Foulkes estimate = -69.74417524 Ry estimated scf accuracy < 1.46163505 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-03, avg # of iterations = 2.0 negative rho (up, down): 0.805E-04 0.000E+00 ---------------------------------------------------------------- Non-local correlation energy = 0.299196910640524 ---------------------------------------------------------------- total cpu time spent up to now is 6.84 secs total energy = -68.83438749 Ry Harris-Foulkes estimate = -69.33614872 Ry estimated scf accuracy < 0.97202716 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-03, avg # of iterations = 2.0 negative rho (up, down): 0.692E-03 0.000E+00 ---------------------------------------------------------------- Non-local correlation energy = 0.304349640963476 ---------------------------------------------------------------- total cpu time spent up to now is 8.85 secs total energy = -69.04855722 Ry Harris-Foulkes estimate = -69.06837907 Ry estimated scf accuracy < 0.03465141 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 2.0 negative rho (up, down): 0.640E-03 0.000E+00 ---------------------------------------------------------------- Non-local correlation energy = 0.303911572658221 ---------------------------------------------------------------- total cpu time spent up to now is 10.85 secs total energy = -69.05568379 Ry Harris-Foulkes estimate = -69.05605206 Ry estimated scf accuracy < 0.00065872 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-06, avg # of iterations = 2.0 negative rho (up, down): 0.177E-02 0.000E+00 ---------------------------------------------------------------- Non-local correlation energy = 0.304090528590329 ---------------------------------------------------------------- total cpu time spent up to now is 12.85 secs total energy = -69.05588069 Ry Harris-Foulkes estimate = -69.05585932 Ry estimated scf accuracy < 0.00002808 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 2.0 negative rho (up, down): 0.188E-02 0.000E+00 ---------------------------------------------------------------- Non-local correlation energy = 0.304074751530176 ---------------------------------------------------------------- total cpu time spent up to now is 14.85 secs total energy = -69.05588362 Ry Harris-Foulkes estimate = -69.05588579 Ry estimated scf accuracy < 0.00000258 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 2.0 negative rho (up, down): 0.189E-02 0.000E+00 ---------------------------------------------------------------- Non-local correlation energy = 0.304075141784446 ---------------------------------------------------------------- total cpu time spent up to now is 16.85 secs total energy = -69.05588392 Ry Harris-Foulkes estimate = -69.05588407 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 2.0 negative rho (up, down): 0.189E-02 0.000E+00 ---------------------------------------------------------------- Non-local correlation energy = 0.304074026428808 ---------------------------------------------------------------- total cpu time spent up to now is 18.71 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5486 PWs) bands (ev): -25.6440 -24.2669 -13.5672 -12.2975 -9.7601 -8.3488 -7.6831 -6.4197 occupation numbers 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 ! total energy = -69.05588394 Ry Harris-Foulkes estimate = -69.05588393 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.46810922 Ry hartree contribution = 64.43500836 Ry xc contribution = -17.37524781 Ry ewald contribution = 6.35246473 Ry - averaged Fock potential = 0.00000000 Ry + Fock energy = 0.00000000 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00096384 -0.00216571 atom 2 type 2 force = 0.00000000 0.00013476 0.00067594 atom 3 type 2 force = 0.00000000 -0.00035936 0.00014577 atom 4 type 1 force = 0.00000000 0.00088056 0.00121702 atom 5 type 2 force = 0.00003080 -0.00080990 0.00006350 atom 6 type 2 force = -0.00003080 -0.00080990 0.00006350 Total force = 0.003134 Total SCF correction = 0.000096 entering subroutine stress ... VDW GRADIENT stress 0.00000779 0.00000000 0.00000000 0.00000000 0.00000799 0.00000000 0.00000000 0.00000032 0.00000724 VDW KERNEL stress -0.00002786 0.00000000 0.00000000 0.00000000 -0.00002820 0.00000000 0.00000000 -0.00000002 -0.00002322 VDW ALL stress 0.00002008 0.00000000 0.00000000 0.00000000 0.00002022 -0.00000030 0.00000000 -0.00000030 0.00001598 total stress (Ry/bohr**3) (kbar) P= -1.70 -0.00001158 0.00000000 0.00000000 -1.70 0.00 0.00 0.00000000 -0.00001113 -0.00000082 0.00 -1.64 -0.12 0.00000000 -0.00000082 -0.00001193 0.00 -0.12 -1.76 kinetic stress (kbar) 773.91 0.00 0.00 0.00 795.27 35.09 0.00 35.09 748.19 local stress (kbar) -1260.29 0.00 0.00 0.00 -1418.75 -162.43 0.00 -162.43 -2492.38 nonloc. stress (kbar) 278.32 0.00 0.00 0.00 280.60 11.20 0.00 11.20 269.13 hartree stress (kbar) 584.70 0.00 0.00 0.00 685.81 102.02 0.00 102.02 1126.88 exc-cor stress (kbar) -207.38 0.00 0.00 0.00 -207.95 -1.03 0.00 -1.03 -205.76 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) -173.91 0.00 0.00 0.00 -139.58 15.06 0.00 15.06 549.84 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 2.95 0.00 0.00 0.00 2.97 -0.04 0.00 -0.04 2.35 EXX stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file water_vdw.save init_run : 2.43s CPU 2.54s WALL ( 1 calls) electrons : 14.83s CPU 15.91s WALL ( 1 calls) forces : 0.61s CPU 0.61s WALL ( 1 calls) stress : 2.86s CPU 2.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.07s CPU 0.07s WALL ( 1 calls) potinit : 1.73s CPU 1.82s WALL ( 1 calls) Called by electrons: c_bands : 1.12s CPU 1.12s WALL ( 8 calls) sum_band : 1.29s CPU 1.30s WALL ( 8 calls) v_of_rho : 12.26s CPU 12.96s WALL ( 9 calls) v_h : 0.15s CPU 0.18s WALL ( 9 calls) v_xc : 12.11s CPU 12.77s WALL ( 9 calls) newd : 0.84s CPU 0.84s WALL ( 9 calls) mix_rho : 0.33s CPU 0.33s WALL ( 8 calls) vdW_energy : 1.83s CPU 2.12s WALL ( 9 calls) vdW_ffts : 6.14s CPU 6.16s WALL ( 20 calls) vdW_v : 1.45s CPU 1.46s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 17 calls) regterg : 1.10s CPU 1.10s WALL ( 8 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls) addusdens : 0.53s CPU 0.53s WALL ( 8 calls) Called by *egterg: h_psi : 1.07s CPU 1.07s WALL ( 25 calls) s_psi : 0.02s CPU 0.02s WALL ( 25 calls) g_psi : 0.01s CPU 0.00s WALL ( 16 calls) rdiaghg : 0.01s CPU 0.00s WALL ( 24 calls) regterg:over : 0.02s CPU 0.02s WALL ( 16 calls) regterg:upda : 0.01s CPU 0.01s WALL ( 16 calls) regterg:last : 0.00s CPU 0.01s WALL ( 8 calls) Called by h_psi: h_psi:vloc : 1.01s CPU 1.02s WALL ( 25 calls) h_psi:vnl : 0.05s CPU 0.05s WALL ( 25 calls) add_vuspsi : 0.01s CPU 0.02s WALL ( 25 calls) General routines calbec : 0.05s CPU 0.04s WALL ( 38 calls) fft : 9.75s CPU 9.84s WALL ( 642 calls) ffts : 0.12s CPU 0.12s WALL ( 17 calls) fftw : 0.94s CPU 0.95s WALL ( 228 calls) interpolate : 0.42s CPU 0.43s WALL ( 17 calls) davcio : 0.00s CPU 0.01s WALL ( 8 calls) Parallel routines fft_scatter : 4.45s CPU 4.47s WALL ( 887 calls) EXX routines PWSCF : 21.02s CPU 22.51s WALL This run was terminated on: 16: 5: 0 2Feb2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=