mirror of https://gitlab.com/QEF/q-e.git
603 lines
23 KiB
Plaintext
603 lines
23 KiB
Plaintext
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Program PWSCF v.> 4.2 starts on 25Jan2011 at 15:42: 5
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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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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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Warning: card &IONS ignored
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Warning: card ION_DYNAMICS = 'BFGS' ignored
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Warning: card / ignored
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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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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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warning: symmetry operation # 3 not allowed. fractional translation:
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0.0000000 0.0000000 -0.3037060 in crystal coordinates
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warning: symmetry operation # 4 not allowed. fractional translation:
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0.0000000 0.0000000 -0.3037060 in crystal coordinates
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warning: symmetry operation # 5 not allowed. fractional translation:
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0.0000000 0.0000000 -0.3037060 in crystal coordinates
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warning: symmetry operation # 6 not allowed. fractional translation:
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0.0000000 0.0000000 -0.3037060 in crystal coordinates
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warning: symmetry operation # 9 not allowed. fractional translation:
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0.0000000 0.0000000 -0.3037060 in crystal coordinates
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warning: symmetry operation # 10 not allowed. fractional translation:
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0.0000000 0.0000000 -0.3037060 in crystal coordinates
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warning: symmetry operation # 15 not allowed. fractional translation:
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0.0000000 0.0000000 -0.3037060 in crystal coordinates
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warning: symmetry operation # 16 not allowed. fractional translation:
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0.0000000 0.0000000 -0.3037060 in crystal coordinates
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Stick Mesh
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----------
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nst = 4597, nstw = 1153, nsts = 4597
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n.st n.stw n.sts n.g n.gw n.gs
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min 2298 575 2298 244238 30529 244238
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max 2299 578 2299 244242 30534 244242
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9193 2305 9193 976959 122127 976959
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bravais-lattice index = 8
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lattice parameter (a_0) = 19.0000 a.u.
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unit-cell volume = 10108.0000 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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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 = 80.0000 Ry
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charge density cutoff = 320.0000 Ry
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convergence threshold = 1.0E-11
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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)= 19.000000 celldm(2)= 1.000000 celldm(3)= 1.473684
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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 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.473684 )
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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 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 0.678571 )
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PseudoPot. # 1 for Ar read from file Ar.pz-rrkj.UPF
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MD5 check sum: d89ce2692885da7fe9b9d8f94428612f
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Pseudo is Norm-conserving, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 967 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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vdW kernel table read from file vdW_kernel_table
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MD5 check sum: fe4853e4b29e331a1c05f2446fb42441
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atomic species valence mass pseudopotential
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Ar 8.00 36.00000 Ar( 1.00)
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8 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 = 2 180 deg rotation - cart. axis [0,0,1]
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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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isym = 3 90 deg rotation - cart. axis [0,0,-1]
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cryst. s( 3) = ( 0 -1 0 ) f =( 0.0000000 )
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( 1 0 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 3) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 4 90 deg rotation - cart. axis [0,0,1]
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cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 )
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( -1 0 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 5 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 5) = ( 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( 5) = ( 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 = 6 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 6) = ( -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( 6) = ( -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 = 7 inv. 180 deg rotation - cart. axis [1,1,0]
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cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 )
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( -1 0 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0]
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cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 )
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( 1 0 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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point group C_4v (4mm)
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there are 5 classes
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the character table:
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E 2C4 C2 2s_v 2s_d
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A_1 1.00 1.00 1.00 1.00 1.00
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A_2 1.00 1.00 1.00 -1.00 -1.00
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B_1 1.00 -1.00 1.00 1.00 -1.00
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B_2 1.00 -1.00 1.00 -1.00 1.00
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E 2.00 0.00 -2.00 0.00 0.00
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the symmetry operations in each class:
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E 1
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C2 2
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2C4 3 4
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2s_v 5 6
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2s_d 7 8
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Ar tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Ar tau( 2) = ( 0.0000000 0.0000000 0.4475667 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Ar tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Ar tau( 2) = ( 0.0000000 0.0000000 0.3037060 )
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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 = 2926.1558 ( 488480 G-vectors) FFT grid: (120,120,160)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 1.86 Mb ( 15266, 8)
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NL pseudopotentials 1.86 Mb ( 15266, 8)
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Each V/rho on FFT grid 8.79 Mb ( 576000)
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Each G-vector array 0.93 Mb ( 122119)
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G-vector shells 0.27 Mb ( 35242)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 3.73 Mb ( 15266, 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 ( 8, 8)
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Arrays for rho mixing 70.31 Mb ( 576000, 8)
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Initial potential from superposition of free atoms
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starting charge 16.00000, renormalised to 16.00000
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negative rho (up, down): 0.514E-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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---------------------------------------------------------------------------------
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----------------------------------------------------------------
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Non-local correlation energy = 0.294217152047509
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----------------------------------------------------------------
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Starting wfc are 8 atomic wfcs
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total cpu time spent up to now is 14.30 secs
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per-process dynamical memory: 142.3 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 1.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 3.90E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.124E-04 0.000E+00
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----------------------------------------------------------------
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Non-local correlation energy = 0.294842335497814
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----------------------------------------------------------------
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total cpu time spent up to now is 29.07 secs
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total energy = -85.03068417 Ry
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Harris-Foulkes estimate = -85.03481126 Ry
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estimated scf accuracy < 0.00672415 Ry
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iteration # 2 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.20E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.469E-05 0.000E+00
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----------------------------------------------------------------
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Non-local correlation energy = 0.294519959562233
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----------------------------------------------------------------
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total cpu time spent up to now is 42.76 secs
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total energy = -85.03232781 Ry
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Harris-Foulkes estimate = -85.03267407 Ry
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estimated scf accuracy < 0.00061882 Ry
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iteration # 3 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.87E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.156E-06 0.000E+00
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----------------------------------------------------------------
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Non-local correlation energy = 0.294460488587944
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----------------------------------------------------------------
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total cpu time spent up to now is 56.56 secs
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total energy = -85.03247841 Ry
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Harris-Foulkes estimate = -85.03246759 Ry
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estimated scf accuracy < 0.00001389 Ry
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iteration # 4 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.68E-08, avg # of iterations = 2.0
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----------------------------------------------------------------
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Non-local correlation energy = 0.294458333949507
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----------------------------------------------------------------
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total cpu time spent up to now is 70.35 secs
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total energy = -85.03247988 Ry
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Harris-Foulkes estimate = -85.03248007 Ry
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estimated scf accuracy < 0.00000033 Ry
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iteration # 5 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.05E-09, avg # of iterations = 2.0
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----------------------------------------------------------------
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Non-local correlation energy = 0.294458909809619
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----------------------------------------------------------------
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total cpu time spent up to now is 84.13 secs
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total energy = -85.03247999 Ry
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Harris-Foulkes estimate = -85.03247997 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 6 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.59E-11, avg # of iterations = 2.0
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----------------------------------------------------------------
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Non-local correlation energy = 0.294458920738928
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----------------------------------------------------------------
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total cpu time spent up to now is 97.98 secs
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total energy = -85.03247999 Ry
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Harris-Foulkes estimate = -85.03247999 Ry
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estimated scf accuracy < 5.6E-11 Ry
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iteration # 7 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.52E-13, avg # of iterations = 3.0
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----------------------------------------------------------------
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Non-local correlation energy = 0.294458902517531
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----------------------------------------------------------------
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total cpu time spent up to now is 112.36 secs
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total energy = -85.03247999 Ry
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Harris-Foulkes estimate = -85.03247999 Ry
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estimated scf accuracy < 1.3E-11 Ry
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iteration # 8 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.27E-14, avg # of iterations = 2.0
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----------------------------------------------------------------
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Non-local correlation energy = 0.294458871916206
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----------------------------------------------------------------
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total cpu time spent up to now is 125.16 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 61064 PWs) bands (ev):
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-24.2551 -24.2507 -10.2716 -10.2311 -10.2311 -10.2191 -10.2191 -10.1802
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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 = -85.03247999 Ry
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Harris-Foulkes estimate = -85.03247999 Ry
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estimated scf accuracy < 3.3E-12 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -110.00116009 Ry
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hartree contribution = 56.57257683 Ry
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xc contribution = -15.05845253 Ry
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ewald contribution = -16.54544419 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 0.00000000 0.00061300
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00061300
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Total force = 0.000867 Total SCF correction = 0.000001
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entering subroutine stress ...
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VDW GRADIENT stress
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0.00000142 0.00000000 0.00000000
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0.00000000 0.00000142 0.00000000
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0.00000000 0.00000000 0.00000139
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VDW KERNEL stress
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-0.00000961 0.00000000 0.00000000
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0.00000000 -0.00000961 0.00000000
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0.00000000 0.00000000 -0.00000923
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VDW ALL stress
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0.00000819 0.00000000 0.00000000
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0.00000000 0.00000819 0.00000000
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0.00000000 0.00000000 0.00000784
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total stress (Ry/bohr**3) (kbar) P= 0.19
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0.00000147 0.00000000 0.00000000 0.22 0.00 0.00
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0.00000000 0.00000147 0.00000000 0.00 0.22 0.00
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0.00000000 0.00000000 0.00000096 0.00 0.00 0.14
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kinetic stress (kbar) 304.99 0.00 0.00
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0.00 304.99 0.00
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0.00 0.00 304.97
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local stress (kbar) -751.45 0.00 0.00
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0.00 -751.45 0.00
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0.00 0.00 -947.57
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nonloc. stress (kbar) 386.64 0.00 0.00
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0.00 386.64 0.00
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0.00 0.00 386.63
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hartree stress (kbar) 244.43 0.00 0.00
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0.00 244.43 0.00
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0.00 0.00 334.46
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exc-cor stress (kbar) -69.97 0.00 0.00
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0.00 -69.97 0.00
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0.00 0.00 -69.97
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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) -115.63 0.00 0.00
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|
0.00 -115.63 0.00
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|
0.00 0.00 -9.53
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|
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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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|
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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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|
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|
dft-nl stress (kbar) 1.20 0.00 0.00
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|
0.00 1.20 0.00
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|
0.00 0.00 1.15
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|
Writing output data file Ar_vdw.save
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|
|
|
init_run : 13.56s CPU 13.95s WALL ( 1 calls)
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|
electrons : 107.43s CPU 110.86s WALL ( 1 calls)
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|
forces : 1.38s CPU 1.38s WALL ( 1 calls)
|
|
stress : 15.40s CPU 15.88s WALL ( 1 calls)
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|
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|
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.
|
|
=------------------------------------------------------------------------------=
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