Program PWSCF v.> 4.2 starts on 25Jan2011 at 15:42: 5 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 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... Warning: card &IONS ignored Warning: card ION_DYNAMICS = 'BFGS' ignored Warning: card / ignored 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 ! gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used warning: symmetry operation # 3 not allowed. fractional translation: 0.0000000 0.0000000 -0.3037060 in crystal coordinates warning: symmetry operation # 4 not allowed. fractional translation: 0.0000000 0.0000000 -0.3037060 in crystal coordinates warning: symmetry operation # 5 not allowed. fractional translation: 0.0000000 0.0000000 -0.3037060 in crystal coordinates warning: symmetry operation # 6 not allowed. fractional translation: 0.0000000 0.0000000 -0.3037060 in crystal coordinates warning: symmetry operation # 9 not allowed. fractional translation: 0.0000000 0.0000000 -0.3037060 in crystal coordinates warning: symmetry operation # 10 not allowed. fractional translation: 0.0000000 0.0000000 -0.3037060 in crystal coordinates warning: symmetry operation # 15 not allowed. fractional translation: 0.0000000 0.0000000 -0.3037060 in crystal coordinates warning: symmetry operation # 16 not allowed. fractional translation: 0.0000000 0.0000000 -0.3037060 in crystal coordinates Stick Mesh ---------- nst = 4597, nstw = 1153, nsts = 4597 n.st n.stw n.sts n.g n.gw n.gs min 2298 575 2298 244238 30529 244238 max 2299 578 2299 244242 30534 244242 9193 2305 9193 976959 122127 976959 bravais-lattice index = 8 lattice parameter (a_0) = 19.0000 a.u. unit-cell volume = 10108.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-11 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = VDW-DF (1449) EXX-fraction = 0.00 celldm(1)= 19.000000 celldm(2)= 1.000000 celldm(3)= 1.473684 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.473684 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.678571 ) PseudoPot. # 1 for Ar read from file Ar.pz-rrkj.UPF MD5 check sum: d89ce2692885da7fe9b9d8f94428612f Pseudo is Norm-conserving, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 967 points, 2 beta functions with: l(1) = 0 l(2) = 1 vdW kernel table read from file vdW_kernel_table MD5 check sum: fe4853e4b29e331a1c05f2446fb42441 atomic species valence mass pseudopotential Ar 8.00 36.00000 Ar( 1.00) 8 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 = 2 180 deg rotation - cart. axis [0,0,1] 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 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( 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 = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 6) = ( -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 = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) point group C_4v (4mm) there are 5 classes the character table: E 2C4 C2 2s_v 2s_d A_1 1.00 1.00 1.00 1.00 1.00 A_2 1.00 1.00 1.00 -1.00 -1.00 B_1 1.00 -1.00 1.00 1.00 -1.00 B_2 1.00 -1.00 1.00 -1.00 1.00 E 2.00 0.00 -2.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 2C4 3 4 2s_v 5 6 2s_d 7 8 Cartesian axes site n. atom positions (a_0 units) 1 Ar tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ar tau( 2) = ( 0.0000000 0.0000000 0.4475667 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ar tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ar tau( 2) = ( 0.0000000 0.0000000 0.3037060 ) 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 = 2926.1558 ( 488480 G-vectors) FFT grid: (120,120,160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.86 Mb ( 15266, 8) NL pseudopotentials 1.86 Mb ( 15266, 8) Each V/rho on FFT grid 8.79 Mb ( 576000) Each G-vector array 0.93 Mb ( 122119) G-vector shells 0.27 Mb ( 35242) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.73 Mb ( 15266, 32) Each subspace H/S matrix 0.01 Mb ( 32, 32) Each matrix 0.00 Mb ( 8, 8) Arrays for rho mixing 70.31 Mb ( 576000, 8) Initial potential from superposition of free atoms starting charge 16.00000, renormalised to 16.00000 negative rho (up, down): 0.514E-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 --------------------------------------------------------------------------------- ---------------------------------------------------------------- Non-local correlation energy = 0.294217152047509 ---------------------------------------------------------------- Starting wfc are 8 atomic wfcs total cpu time spent up to now is 14.30 secs per-process dynamical memory: 142.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.90E-05, avg # of iterations = 2.0 negative rho (up, down): 0.124E-04 0.000E+00 ---------------------------------------------------------------- Non-local correlation energy = 0.294842335497814 ---------------------------------------------------------------- total cpu time spent up to now is 29.07 secs total energy = -85.03068417 Ry Harris-Foulkes estimate = -85.03481126 Ry estimated scf accuracy < 0.00672415 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-05, avg # of iterations = 2.0 negative rho (up, down): 0.469E-05 0.000E+00 ---------------------------------------------------------------- Non-local correlation energy = 0.294519959562233 ---------------------------------------------------------------- total cpu time spent up to now is 42.76 secs total energy = -85.03232781 Ry Harris-Foulkes estimate = -85.03267407 Ry estimated scf accuracy < 0.00061882 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-06, avg # of iterations = 2.0 negative rho (up, down): 0.156E-06 0.000E+00 ---------------------------------------------------------------- Non-local correlation energy = 0.294460488587944 ---------------------------------------------------------------- total cpu time spent up to now is 56.56 secs total energy = -85.03247841 Ry Harris-Foulkes estimate = -85.03246759 Ry estimated scf accuracy < 0.00001389 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-08, avg # of iterations = 2.0 ---------------------------------------------------------------- Non-local correlation energy = 0.294458333949507 ---------------------------------------------------------------- total cpu time spent up to now is 70.35 secs total energy = -85.03247988 Ry Harris-Foulkes estimate = -85.03248007 Ry estimated scf accuracy < 0.00000033 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 2.0 ---------------------------------------------------------------- Non-local correlation energy = 0.294458909809619 ---------------------------------------------------------------- total cpu time spent up to now is 84.13 secs total energy = -85.03247999 Ry Harris-Foulkes estimate = -85.03247997 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-11, avg # of iterations = 2.0 ---------------------------------------------------------------- Non-local correlation energy = 0.294458920738928 ---------------------------------------------------------------- total cpu time spent up to now is 97.98 secs total energy = -85.03247999 Ry Harris-Foulkes estimate = -85.03247999 Ry estimated scf accuracy < 5.6E-11 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-13, avg # of iterations = 3.0 ---------------------------------------------------------------- Non-local correlation energy = 0.294458902517531 ---------------------------------------------------------------- total cpu time spent up to now is 112.36 secs total energy = -85.03247999 Ry Harris-Foulkes estimate = -85.03247999 Ry estimated scf accuracy < 1.3E-11 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-14, avg # of iterations = 2.0 ---------------------------------------------------------------- Non-local correlation energy = 0.294458871916206 ---------------------------------------------------------------- total cpu time spent up to now is 125.16 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 61064 PWs) bands (ev): -24.2551 -24.2507 -10.2716 -10.2311 -10.2311 -10.2191 -10.2191 -10.1802 occupation numbers 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 ! total energy = -85.03247999 Ry Harris-Foulkes estimate = -85.03247999 Ry estimated scf accuracy < 3.3E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -110.00116009 Ry hartree contribution = 56.57257683 Ry xc contribution = -15.05845253 Ry ewald contribution = -16.54544419 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00061300 atom 2 type 1 force = 0.00000000 0.00000000 -0.00061300 Total force = 0.000867 Total SCF correction = 0.000001 entering subroutine stress ... VDW GRADIENT stress 0.00000142 0.00000000 0.00000000 0.00000000 0.00000142 0.00000000 0.00000000 0.00000000 0.00000139 VDW KERNEL stress -0.00000961 0.00000000 0.00000000 0.00000000 -0.00000961 0.00000000 0.00000000 0.00000000 -0.00000923 VDW ALL stress 0.00000819 0.00000000 0.00000000 0.00000000 0.00000819 0.00000000 0.00000000 0.00000000 0.00000784 total stress (Ry/bohr**3) (kbar) P= 0.19 0.00000147 0.00000000 0.00000000 0.22 0.00 0.00 0.00000000 0.00000147 0.00000000 0.00 0.22 0.00 0.00000000 0.00000000 0.00000096 0.00 0.00 0.14 kinetic stress (kbar) 304.99 0.00 0.00 0.00 304.99 0.00 0.00 0.00 304.97 local stress (kbar) -751.45 0.00 0.00 0.00 -751.45 0.00 0.00 0.00 -947.57 nonloc. stress (kbar) 386.64 0.00 0.00 0.00 386.64 0.00 0.00 0.00 386.63 hartree stress (kbar) 244.43 0.00 0.00 0.00 244.43 0.00 0.00 0.00 334.46 exc-cor stress (kbar) -69.97 0.00 0.00 0.00 -69.97 0.00 0.00 0.00 -69.97 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) -115.63 0.00 0.00 0.00 -115.63 0.00 0.00 0.00 -9.53 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) 1.20 0.00 0.00 0.00 1.20 0.00 0.00 0.00 1.15 Writing output data file Ar_vdw.save init_run : 13.56s CPU 13.95s WALL ( 1 calls) electrons : 107.43s CPU 110.86s WALL ( 1 calls) forces : 1.38s CPU 1.38s WALL ( 1 calls) stress : 15.40s CPU 15.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.57s CPU 0.58s WALL ( 1 calls) potinit : 11.38s CPU 11.70s WALL ( 1 calls) Called by electrons: c_bands : 15.27s CPU 15.33s WALL ( 9 calls) sum_band : 5.56s CPU 5.57s WALL ( 9 calls) v_of_rho : 92.66s CPU 95.19s WALL ( 9 calls) v_h : 1.39s CPU 1.48s WALL ( 9 calls) v_xc : 91.28s CPU 93.71s WALL ( 9 calls) mix_rho : 2.05s CPU 2.06s WALL ( 9 calls) vdW_energy : 9.04s CPU 9.04s WALL ( 9 calls) vdW_ffts : 49.33s CPU 49.40s WALL ( 20 calls) vdW_v : 18.15s CPU 18.17s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 19 calls) regterg : 15.14s CPU 15.19s WALL ( 9 calls) Called by sum_band: Called by *egterg: h_psi : 14.87s CPU 14.93s WALL ( 28 calls) g_psi : 0.06s CPU 0.06s WALL ( 18 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 26 calls) regterg:over : 0.23s CPU 0.23s WALL ( 18 calls) regterg:upda : 0.23s CPU 0.23s WALL ( 18 calls) regterg:last : 0.08s CPU 0.08s WALL ( 9 calls) Called by h_psi: h_psi:vloc : 14.56s CPU 14.61s WALL ( 28 calls) h_psi:vnl : 0.23s CPU 0.23s WALL ( 28 calls) add_vuspsi : 0.10s CPU 0.10s WALL ( 28 calls) General routines calbec : 0.15s CPU 0.15s WALL ( 33 calls) fft : 62.81s CPU 63.08s WALL ( 509 calls) fftw : 15.06s CPU 15.12s WALL ( 242 calls) davcio : 0.00s CPU 0.03s WALL ( 8 calls) Parallel routines fft_scatter : 19.36s CPU 19.51s WALL ( 751 calls) PWSCF : 2m18.38s CPU 2m22.91s WALL This run was terminated on: 15:44:28 25Jan2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=