mirror of https://gitlab.com/QEF/q-e.git
564 lines
20 KiB
Plaintext
564 lines
20 KiB
Plaintext
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Program PWSCF v.4.3a starts on 2Feb2011 at 15:58:49
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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Parallel version (MPI), running on 4 processors
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R & G space division: proc/pool = 4
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EXPERIMENTAL VERSION WITH EXACT EXCHANGE
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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XC functional enforced from input :
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Exchange-correlation = VDW-DF (1449)
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EXX-fraction = 0.00
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!!! Any further DFT definition will be discarded
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!!! Please, verify this is what you really want !
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file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
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gamma-point specific algorithms are used
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Stick Mesh
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----------
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nst = 1539, nstw = 258, nsts = 1025
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n.st n.stw n.sts n.g n.gw n.gs
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min 768 127 512 40311 2739 21932
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max 770 130 513 40318 2746 21968
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3077 515 2049 161263 10971 87777
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bravais-lattice index = 8
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lattice parameter (a_0) = 15.0000 a.u.
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unit-cell volume = 3953.7707 (a.u.)^3
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number of atoms/cell = 6
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number of atomic types = 2
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number of electrons = 16.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 180.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = VDW-DF (1449)
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EXX-fraction = 0.00
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celldm(1)= 15.000000 celldm(2)= 0.954545 celldm(3)= 1.227273
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 0.954545 0.000000 )
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a(3) = ( 0.000000 0.000000 1.227273 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.047619 0.000000 )
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b(3) = ( 0.000000 0.000000 0.814815 )
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PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF
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MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for H read from file H.pbe-rrkjus.UPF
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MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
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Pseudo is Ultrasoft, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1061 points, 2 beta functions with:
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l(1) = 0
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l(2) = 0
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Q(r) pseudized with 0 coefficients
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vdW kernel table read from file vdW_kernel_table
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MD5 check sum: 817ad53ab2170a1e8f804b1752af3b34
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atomic species valence mass pseudopotential
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O 6.00 15.99940 O ( 1.00)
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H 1.00 1.00794 H ( 1.00)
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2 Sym.Ops. (no inversion)
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 ) f =( 0.0000000 )
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( 0 1 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 2 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
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( 0 1 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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point group C_s (m)
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there are 2 classes
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the character table:
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E s
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A' 1.00 1.00
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A'' 1.00 -1.00
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the symmetry operations in each class:
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E 1
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s 2
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Cartesian axes
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site n. atom positions (a_0 units)
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1 O tau( 1) = ( 0.0000000 0.0016540 -0.0072484 )
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2 H tau( 2) = ( 0.0000000 0.0981485 -0.0826521 )
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3 H tau( 3) = ( 0.0000000 0.0490883 0.1065556 )
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4 O tau( 4) = ( 0.0000000 0.1117595 0.3550478 )
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5 H tau( 5) = ( -0.0975766 0.0656956 0.4133167 )
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6 H tau( 6) = ( 0.0975766 0.0656956 0.4133167 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 O tau( 1) = ( 0.0000000 0.0017328 -0.0059061 )
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2 H tau( 2) = ( 0.0000000 0.1028222 -0.0673461 )
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3 H tau( 3) = ( 0.0000000 0.0514258 0.0868231 )
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4 O tau( 4) = ( 0.0000000 0.1170814 0.2892982 )
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5 H tau( 5) = ( -0.0975766 0.0688239 0.3367766 )
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6 H tau( 6) = ( 0.0975766 0.0688239 0.3367766 )
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number of k points= 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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G cutoff = 1025.8770 ( 80632 G-vectors) FFT grid: ( 72, 64, 80)
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G cutoff = 683.9180 ( 43889 G-vectors) smooth grid: ( 54, 50, 72)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.17 Mb ( 1373, 8)
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NL pseudopotentials 0.50 Mb ( 1373, 24)
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Each V/rho on FFT grid 1.41 Mb ( 92160)
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Each G-vector array 0.15 Mb ( 20158)
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G-vector shells 0.07 Mb ( 9015)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.34 Mb ( 1373, 32)
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Each subspace H/S matrix 0.01 Mb ( 32, 32)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 24, 8)
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Arrays for rho mixing 11.25 Mb ( 92160, 8)
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Initial potential from superposition of free atoms
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starting charge 15.61518, renormalised to 16.00000
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negative rho (up, down): 0.281E-04 0.000E+00
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---------------------------------------------------------------------------------
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Carrying out vdW-DF run using the following parameters:
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Nqs = 20 Nr_points = 1024 r_max = 100.000
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q_mesh = 0.00001000
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0.04494208
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0.09755937
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0.15916263
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0.23128650
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0.31572767
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0.41458969
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0.53033537
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0.66584808
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0.82450364
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1.01025438
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1.22772762
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1.48234092
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1.78043706
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2.12944203
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2.53805004
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3.01644009
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3.57652955
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4.23227104
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5.00000000
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Gradients computed in Real space
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---------------------------------------------------------------------------------
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----------------------------------------------------------------
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Non-local correlation energy = 0.274973507423529
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----------------------------------------------------------------
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Starting wfc are 12 atomic wfcs
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total cpu time spent up to now is 2.86 secs
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per-process dynamical memory: 42.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 0.249E-04 0.000E+00
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----------------------------------------------------------------
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Non-local correlation energy = 0.301890299788559
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----------------------------------------------------------------
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total cpu time spent up to now is 4.90 secs
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total energy = -68.62070992 Ry
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Harris-Foulkes estimate = -69.74340768 Ry
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estimated scf accuracy < 1.46175692 Ry
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iteration # 2 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.14E-03, avg # of iterations = 2.0
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negative rho (up, down): 0.806E-04 0.000E+00
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----------------------------------------------------------------
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Non-local correlation energy = 0.299177491790602
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----------------------------------------------------------------
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total cpu time spent up to now is 6.93 secs
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total energy = -68.83475351 Ry
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Harris-Foulkes estimate = -69.33653310 Ry
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estimated scf accuracy < 0.97182025 Ry
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iteration # 3 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.07E-03, avg # of iterations = 2.0
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negative rho (up, down): 0.687E-03 0.000E+00
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----------------------------------------------------------------
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Non-local correlation energy = 0.304378750277082
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----------------------------------------------------------------
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total cpu time spent up to now is 8.90 secs
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total energy = -69.04855188 Ry
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Harris-Foulkes estimate = -69.06845914 Ry
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estimated scf accuracy < 0.03453207 Ry
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iteration # 4 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.16E-04, avg # of iterations = 2.0
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negative rho (up, down): 0.639E-03 0.000E+00
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----------------------------------------------------------------
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Non-local correlation energy = 0.303938420004694
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----------------------------------------------------------------
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total cpu time spent up to now is 10.86 secs
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total energy = -69.05564654 Ry
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Harris-Foulkes estimate = -69.05601345 Ry
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estimated scf accuracy < 0.00065550 Ry
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iteration # 5 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.10E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.177E-02 0.000E+00
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----------------------------------------------------------------
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Non-local correlation energy = 0.304125146283984
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----------------------------------------------------------------
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total cpu time spent up to now is 12.82 secs
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total energy = -69.05584470 Ry
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Harris-Foulkes estimate = -69.05582135 Ry
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estimated scf accuracy < 0.00002805 Ry
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iteration # 6 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.75E-07, avg # of iterations = 2.0
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negative rho (up, down): 0.187E-02 0.000E+00
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----------------------------------------------------------------
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Non-local correlation energy = 0.304109894804392
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----------------------------------------------------------------
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total cpu time spent up to now is 14.76 secs
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total energy = -69.05584769 Ry
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Harris-Foulkes estimate = -69.05584984 Ry
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estimated scf accuracy < 0.00000254 Ry
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iteration # 7 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.59E-08, avg # of iterations = 2.0
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negative rho (up, down): 0.189E-02 0.000E+00
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----------------------------------------------------------------
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Non-local correlation energy = 0.304110375053225
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----------------------------------------------------------------
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total cpu time spent up to now is 16.71 secs
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total energy = -69.05584799 Ry
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Harris-Foulkes estimate = -69.05584813 Ry
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estimated scf accuracy < 0.00000005 Ry
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iteration # 8 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.84E-10, avg # of iterations = 2.0
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negative rho (up, down): 0.189E-02 0.000E+00
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----------------------------------------------------------------
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Non-local correlation energy = 0.304109197735172
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----------------------------------------------------------------
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total cpu time spent up to now is 18.52 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 5486 PWs) bands (ev):
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-25.6443 -24.2672 -13.5674 -12.2976 -9.7603 -8.3490 -7.6832 -6.4198
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occupation numbers
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2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
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! total energy = -69.05584800 Ry
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Harris-Foulkes estimate = -69.05584800 Ry
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estimated scf accuracy < 8.3E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -122.46794354 Ry
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hartree contribution = 64.43481249 Ry
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xc contribution = -17.37518168 Ry
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ewald contribution = 6.35246473 Ry
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- averaged Fock potential = 0.00000000 Ry
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+ Fock energy = 0.00000000 Ry
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convergence has been achieved in 8 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = 0.00000000 0.00095098 -0.00215297
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atom 2 type 2 force = 0.00000000 0.00014163 0.00067659
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atom 3 type 2 force = 0.00000000 -0.00035563 0.00015670
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atom 4 type 1 force = 0.00000000 0.00088192 0.00118093
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atom 5 type 2 force = 0.00003045 -0.00080945 0.00006938
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atom 6 type 2 force = -0.00003045 -0.00080945 0.00006938
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Total force = 0.003109 Total SCF correction = 0.000102
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entering subroutine stress ...
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VDW GRADIENT stress
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0.00000778 0.00000000 0.00000000
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0.00000000 0.00000797 0.00000000
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0.00000000 0.00000032 0.00000722
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VDW KERNEL stress
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-0.00002787 0.00000000 0.00000000
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0.00000000 -0.00002821 0.00000000
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0.00000000 -0.00000003 -0.00002322
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VDW ALL stress
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0.00002009 0.00000000 0.00000000
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0.00000000 0.00002024 -0.00000029
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0.00000000 -0.00000029 0.00001600
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total stress (Ry/bohr**3) (kbar) P= -1.69
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-0.00001153 0.00000000 0.00000000 -1.70 0.00 0.00
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0.00000000 -0.00001107 -0.00000082 0.00 -1.63 -0.12
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0.00000000 -0.00000082 -0.00001190 0.00 -0.12 -1.75
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kinetic stress (kbar) 773.91 0.00 0.00
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0.00 795.27 35.09
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0.00 35.09 748.19
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local stress (kbar) -1260.29 0.00 0.00
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0.00 -1418.75 -162.43
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0.00 -162.43 -2492.38
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nonloc. stress (kbar) 278.33 0.00 0.00
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0.00 280.61 11.21
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0.00 11.21 269.13
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hartree stress (kbar) 584.70 0.00 0.00
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0.00 685.80 102.02
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0.00 102.02 1126.87
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exc-cor stress (kbar) -207.39 0.00 0.00
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0.00 -207.96 -1.03
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0.00 -1.03 -205.77
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corecor stress (kbar) 0.00 0.00 0.00
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0.00 0.00 0.00
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0.00 0.00 0.00
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ewald stress (kbar) -173.91 0.00 0.00
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0.00 -139.58 15.06
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0.00 15.06 549.84
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hubbard stress (kbar) 0.00 0.00 0.00
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0.00 0.00 0.00
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0.00 0.00 0.00
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london stress (kbar) 0.00 0.00 0.00
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0.00 0.00 0.00
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0.00 0.00 0.00
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dft-nl stress (kbar) 2.96 0.00 0.00
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0.00 2.98 -0.04
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0.00 -0.04 2.35
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EXX stress (kbar) 0.00 0.00 0.00
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0.00 0.00 0.00
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0.00 0.00 0.00
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Writing output data file water_vdw.save
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init_run : 2.46s CPU 2.60s WALL ( 1 calls)
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electrons : 14.62s CPU 15.66s WALL ( 1 calls)
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forces : 0.75s CPU 0.75s WALL ( 1 calls)
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stress : 2.81s CPU 2.88s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.07s CPU 0.07s WALL ( 1 calls)
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potinit : 1.76s CPU 1.85s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.09s CPU 1.11s WALL ( 8 calls)
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sum_band : 1.30s CPU 1.30s WALL ( 8 calls)
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v_of_rho : 12.10s CPU 12.78s WALL ( 9 calls)
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v_h : 0.19s CPU 0.18s WALL ( 9 calls)
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v_xc : 11.91s CPU 12.59s WALL ( 9 calls)
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newd : 0.83s CPU 0.83s WALL ( 9 calls)
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mix_rho : 0.32s CPU 0.33s WALL ( 8 calls)
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vdW_energy : 1.80s CPU 2.10s WALL ( 9 calls)
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vdW_ffts : 6.15s CPU 6.17s WALL ( 20 calls)
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vdW_v : 1.80s CPU 1.81s WALL ( 9 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.02s WALL ( 17 calls)
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regterg : 1.08s CPU 1.09s WALL ( 8 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls)
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addusdens : 0.53s CPU 0.53s WALL ( 8 calls)
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Called by *egterg:
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h_psi : 1.05s CPU 1.06s WALL ( 25 calls)
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s_psi : 0.02s CPU 0.02s WALL ( 25 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 16 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
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regterg:over : 0.02s CPU 0.02s WALL ( 16 calls)
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regterg:upda : 0.01s CPU 0.01s WALL ( 16 calls)
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regterg:last : 0.00s CPU 0.01s WALL ( 8 calls)
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Called by h_psi:
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h_psi:vloc : 1.00s CPU 1.00s WALL ( 25 calls)
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h_psi:vnl : 0.05s CPU 0.05s WALL ( 25 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 25 calls)
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General routines
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calbec : 0.04s CPU 0.05s WALL ( 38 calls)
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fft : 8.34s CPU 8.40s WALL ( 548 calls)
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ffts : 0.11s CPU 0.12s WALL ( 17 calls)
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fftw : 0.92s CPU 0.93s WALL ( 228 calls)
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interpolate : 0.43s CPU 0.43s WALL ( 17 calls)
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davcio : 0.00s CPU 0.01s WALL ( 8 calls)
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Parallel routines
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fft_scatter : 3.86s CPU 3.88s WALL ( 793 calls)
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EXX routines
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PWSCF : 20.94s CPU 22.44s WALL
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This run was terminated on: 15:59:11 2Feb2011
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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