mirror of https://gitlab.com/QEF/q-e.git
534 lines
21 KiB
Plaintext
534 lines
21 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 6Mar2009 at 23: 1:23
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!!! EXPERIMENTAL VERSION WITH EXX STUFF !!!
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!!! DO NOT USE IT FOR ANY PRODUCTION RUN !!!
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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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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!!! XC functional enforced from input :
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Exchange-correlation = PBE0 (6484)
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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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tcpu = 0.1 self-consistency for image 0
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Message from routine setup:
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the system is metallic, specify occupations
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warning: symmetry operation # 2 not allowed. fractional translation:
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-0.0314954 -0.0629909 0.0000000 in crystal coordinates
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warning: symmetry operation # 3 not allowed. fractional translation:
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-0.0314954 0.0000000 -0.0944863 in crystal coordinates
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warning: symmetry operation # 4 not allowed. fractional translation:
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0.0000000 -0.0629909 -0.0944863 in crystal coordinates
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warning: symmetry operation # 5 not allowed. fractional translation:
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0.0157477 -0.0157477 -0.0944863 in crystal coordinates
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warning: symmetry operation # 6 not allowed. fractional translation:
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-0.0472432 -0.0472432 -0.0944863 in crystal coordinates
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warning: symmetry operation # 7 not allowed. fractional translation:
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0.0157477 -0.0472432 0.0000000 in crystal coordinates
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warning: symmetry operation # 8 not allowed. fractional translation:
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-0.0472432 -0.0157477 0.0000000 in crystal coordinates
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warning: symmetry operation # 9 not allowed. fractional translation:
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0.0314954 -0.0629909 -0.0314954 in crystal coordinates
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warning: symmetry operation # 10 not allowed. fractional translation:
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-0.0629909 -0.0629909 -0.0629909 in crystal coordinates
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warning: symmetry operation # 11 not allowed. fractional translation:
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0.0314954 0.0000000 -0.0629909 in crystal coordinates
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warning: symmetry operation # 12 not allowed. fractional translation:
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-0.0629909 0.0000000 -0.0314954 in crystal coordinates
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warning: symmetry operation # 13 not allowed. fractional translation:
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-0.0314954 0.0157477 -0.0157477 in crystal coordinates
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warning: symmetry operation # 14 not allowed. fractional translation:
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-0.0314954 -0.0787386 -0.0787386 in crystal coordinates
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warning: symmetry operation # 15 not allowed. fractional translation:
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0.0000000 0.0157477 -0.0787386 in crystal coordinates
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warning: symmetry operation # 16 not allowed. fractional translation:
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0.0000000 -0.0787386 -0.0157477 in crystal coordinates
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warning: symmetry operation # 17 not allowed. fractional translation:
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0.0157477 0.0157477 -0.0314954 in crystal coordinates
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warning: symmetry operation # 18 not allowed. fractional translation:
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-0.0472432 0.0157477 -0.0629909 in crystal coordinates
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warning: symmetry operation # 19 not allowed. fractional translation:
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0.0157477 -0.0787386 -0.0629909 in crystal coordinates
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warning: symmetry operation # 20 not allowed. fractional translation:
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-0.0472432 -0.0787386 -0.0314954 in crystal coordinates
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warning: symmetry operation # 21 not allowed. fractional translation:
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0.0314954 -0.0157477 -0.0157477 in crystal coordinates
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warning: symmetry operation # 22 not allowed. fractional translation:
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0.0314954 -0.0472432 -0.0787386 in crystal coordinates
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warning: symmetry operation # 23 not allowed. fractional translation:
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-0.0629909 -0.0472432 -0.0157477 in crystal coordinates
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warning: symmetry operation # 24 not allowed. fractional translation:
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-0.0629909 -0.0157477 -0.0787386 in crystal coordinates
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warning: symmetry operation # 25 not allowed. fractional translation:
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-0.0314954 -0.0629909 -0.0944863 in crystal coordinates
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warning: symmetry operation # 26 not allowed. fractional translation:
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0.0000000 0.0000000 -0.0944863 in crystal coordinates
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warning: symmetry operation # 27 not allowed. fractional translation:
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0.0000000 -0.0629909 0.0000000 in crystal coordinates
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warning: symmetry operation # 28 not allowed. fractional translation:
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-0.0314954 0.0000000 0.0000000 in crystal coordinates
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warning: symmetry operation # 29 not allowed. fractional translation:
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-0.0472432 -0.0472432 0.0000000 in crystal coordinates
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warning: symmetry operation # 30 not allowed. fractional translation:
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0.0157477 -0.0157477 0.0000000 in crystal coordinates
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warning: symmetry operation # 31 not allowed. fractional translation:
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-0.0472432 -0.0157477 -0.0944863 in crystal coordinates
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warning: symmetry operation # 32 not allowed. fractional translation:
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0.0157477 -0.0472432 -0.0944863 in crystal coordinates
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warning: symmetry operation # 33 not allowed. fractional translation:
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-0.0629909 0.0000000 -0.0629909 in crystal coordinates
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warning: symmetry operation # 34 not allowed. fractional translation:
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0.0314954 0.0000000 -0.0314954 in crystal coordinates
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warning: symmetry operation # 35 not allowed. fractional translation:
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-0.0629909 -0.0629909 -0.0314954 in crystal coordinates
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warning: symmetry operation # 36 not allowed. fractional translation:
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0.0314954 -0.0629909 -0.0629909 in crystal coordinates
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warning: symmetry operation # 37 not allowed. fractional translation:
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0.0000000 -0.0787386 -0.0787386 in crystal coordinates
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warning: symmetry operation # 38 not allowed. fractional translation:
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0.0000000 0.0157477 -0.0157477 in crystal coordinates
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warning: symmetry operation # 39 not allowed. fractional translation:
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-0.0314954 -0.0787386 -0.0157477 in crystal coordinates
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warning: symmetry operation # 40 not allowed. fractional translation:
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-0.0314954 0.0157477 -0.0787386 in crystal coordinates
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warning: symmetry operation # 41 not allowed. fractional translation:
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-0.0472432 -0.0787386 -0.0629909 in crystal coordinates
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warning: symmetry operation # 42 not allowed. fractional translation:
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0.0157477 -0.0787386 -0.0314954 in crystal coordinates
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warning: symmetry operation # 43 not allowed. fractional translation:
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-0.0472432 0.0157477 -0.0314954 in crystal coordinates
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warning: symmetry operation # 44 not allowed. fractional translation:
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0.0157477 0.0157477 -0.0629909 in crystal coordinates
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warning: symmetry operation # 45 not allowed. fractional translation:
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-0.0629909 -0.0472432 -0.0787386 in crystal coordinates
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warning: symmetry operation # 46 not allowed. fractional translation:
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-0.0629909 -0.0157477 -0.0157477 in crystal coordinates
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warning: symmetry operation # 47 not allowed. fractional translation:
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0.0314954 -0.0157477 -0.0787386 in crystal coordinates
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warning: symmetry operation # 48 not allowed. fractional translation:
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0.0314954 -0.0472432 -0.0157477 in crystal coordinates
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EXX : q-grid dimensions are 1 1 1
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EXX : q->0 dealt with 8/7 -1/7 trick
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EXX GRID CHECK SUCCESSFUL
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EXX GRID CHECK SUCCESSFUL
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bravais-lattice index = 1
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lattice parameter (a_0) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 5.00 (up: 4.00, down: 1.00)
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number of Kohn-Sham states= 4
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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 = 5.0E-05
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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 = PBE0 (6484)
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celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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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 1.000000 )
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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 1.000000 )
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PseudoPot. # 1 for read from file NPBE1nlcc.RRKJ3
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Pseudo is Norm-conserving + core correction, Zval = 5.0
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RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
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Using radial grid of 1085 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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atomic species valence mass pseudopotential
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N 5.00 16.00000 ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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N 0.200
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No symmetry!
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Cartesian axes
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site n. atom positions (a_0 units)
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1 N tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
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number of k points= 2
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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G cutoff = 1167.2200 ( 83519 G-vectors) FFT grid: ( 72, 72, 72)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.64 Mb ( 10408, 4)
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NL pseudopotentials 1.27 Mb ( 10408, 8)
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Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
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Each G-vector array 0.64 Mb ( 83519)
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G-vector shells 0.01 Mb ( 975)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 1.27 Mb ( 10408, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
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Arrays for rho mixing 45.56 Mb ( 373248, 8)
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Check: negative/imaginary core charge= -0.000076 0.000000
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Initial potential from superposition of free atoms
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starting charge 4.99999, renormalised to 5.00000
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negative rho (up, down): 0.308E-04 0.206E-04
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Starting wfc are 4 atomic wfcs
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total cpu time spent up to now is 5.24 secs
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per-process dynamical memory: 54.6 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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negative rho (up, down): 0.242E-05 0.587E-05
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total cpu time spent up to now is 10.01 secs
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-18.8118 -7.2739 -7.2728 -7.2723
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-17.2469 -5.8689 -5.8676 -5.8659
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! total energy = -21.04676070 Ry
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Harris-Foulkes estimate = -20.95213962 Ry
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estimated scf accuracy < 0.05041183 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -19.37942366 Ry
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hartree contribution = 10.59558397 Ry
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xc contribution = -6.29470170 Ry
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ewald contribution = -5.91103642 Ry
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- averaged Fock potential = 0.00000000 Ry
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+ Fock energy = 0.00000000 Ry
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scf correction = -0.05718288 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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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 = 1.01E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.134E-08 0.381E-06
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total cpu time spent up to now is 14.71 secs
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-19.5389 -7.9707 -7.9692 -7.9678
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-15.8722 -4.6197 -4.6166 -4.6135
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! total energy = -21.05948994 Ry
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Harris-Foulkes estimate = -21.04869415 Ry
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estimated scf accuracy < 0.00717570 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -19.49061307 Ry
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hartree contribution = 10.78764836 Ry
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xc contribution = -6.44411370 Ry
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ewald contribution = -5.91103642 Ry
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- averaged Fock potential = 0.00000000 Ry
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+ Fock energy = 0.00000000 Ry
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scf correction = -0.00137511 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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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 = 1.44E-04, avg # of iterations = 1.5
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negative rho (up, down): 0.316E-09 0.442E-07
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total cpu time spent up to now is 19.76 secs
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-19.4238 -7.8573 -7.8558 -7.8544
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-14.7066 -3.5974 -3.5945 -3.5908
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! total energy = -21.05997336 Ry
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Harris-Foulkes estimate = -21.06008118 Ry
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estimated scf accuracy < 0.00017041 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -19.44501930 Ry
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hartree contribution = 10.74974305 Ry
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xc contribution = -6.43185951 Ry
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ewald contribution = -5.91103642 Ry
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- averaged Fock potential = 0.00000000 Ry
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+ Fock energy = 0.00000000 Ry
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scf correction = -0.02180118 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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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 = 3.41E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 24.66 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-19.5158 -7.9454 -7.9440 -7.9425
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-14.8107 -3.6930 -3.6899 -3.6864
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1.59576912160573 1.59576912160573
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EXX divergence ( 1)= -700.4071 0.1250
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exx_div : 0.02s CPU
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! EXXALFA SET TO 0.250000000000000
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NOW GO BACK TO REFINE HYBRID CALCULATION
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-2.26080342112995
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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 = 3.41E-06, avg # of iterations = 3.5
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total cpu time spent up to now is 56.68 secs
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-22.7510 -9.8645 -9.8631 -9.8618
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-16.4288 -2.0185 -2.0171 -2.0146
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! total energy = -20.66306421 Ry
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Harris-Foulkes estimate = -20.66311698 Ry
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estimated scf accuracy < 0.00014449 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -21.73986896 Ry
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hartree contribution = 10.75697182 Ry
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xc contribution = -4.90296830 Ry
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ewald contribution = -5.91103642 Ry
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- averaged Fock potential = 2.26283925 Ry
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+ Fock energy = -1.13040171 Ry
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scf correction = 0.00343594 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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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 = 2.89E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 71.86 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-22.7332 -9.8490 -9.8475 -9.8462
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-16.4036 -1.9973 -1.9959 -1.9936
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-2.26080342112995 -2.26333278222075 -2.26603983094666
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dexx = 0.00008884 Ry
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! total energy = -20.66315135 Ry
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Harris-Foulkes estimate = -20.66315684 Ry
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estimated scf accuracy < 0.00000976 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -21.74507778 Ry
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hartree contribution = 10.76736313 Ry
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xc contribution = -4.90471315 Ry
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ewald contribution = -5.91103642 Ry
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- averaged Fock potential = 2.26333278 Ry
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+ Fock energy = -1.13301992 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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NOW GO BACK TO REFINE HYBRID CALCULATION
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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 = 2.89E-06, 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 = 1.19E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 103.01 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-22.7264 -9.8319 -9.8305 -9.8292
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-16.3713 -1.9739 -1.9727 -1.9702
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-2.26603983094666 -2.26636255282187 -2.26668674630826
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dexx = 0.00000074 Ry
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! total energy = -20.66315677 Ry
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Harris-Foulkes estimate = -20.66315908 Ry
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estimated scf accuracy < 0.00000061 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -21.75026089 Ry
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hartree contribution = 10.77041299 Ry
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xc contribution = -4.90529163 Ry
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|
ewald contribution = -5.91103642 Ry
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|
- averaged Fock potential = 2.26636255 Ry
|
|
+ Fock energy = -1.13334337 Ry
|
|
|
|
total magnetization = 3.00 Bohr mag/cell
|
|
absolute magnetization = 3.00 Bohr mag/cell
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000068
|
|
|
|
Writing output data file o2.save
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|
|
|
Writing output data file o2.save
|
|
|
|
PWSCF : 1m49.90s CPU time, 1m52.79s wall time
|
|
|
|
init_run : 5.17s CPU
|
|
electrons : 100.18s CPU
|
|
forces : 3.30s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.50s CPU
|
|
potinit : 3.35s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 58.48s CPU ( 8 calls, 7.310 s avg)
|
|
sum_band : 3.61s CPU ( 8 calls, 0.451 s avg)
|
|
v_of_rho : 25.15s CPU ( 9 calls, 2.794 s avg)
|
|
mix_rho : 1.19s CPU ( 8 calls, 0.148 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.43s CPU ( 36 calls, 0.012 s avg)
|
|
regterg : 58.09s CPU ( 16 calls, 3.630 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 58.06s CPU ( 44 calls, 1.319 s avg)
|
|
g_psi : 0.14s CPU ( 26 calls, 0.005 s avg)
|
|
rdiaghg : 0.00s CPU ( 36 calls, 0.000 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.05s CPU ( 44 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
calbec : 0.10s CPU ( 52 calls, 0.002 s avg)
|
|
cft3 : 15.71s CPU ( 182 calls, 0.086 s avg)
|
|
cft3s : 58.12s CPU ( 778 calls, 0.075 s avg)
|
|
davcio : 0.00s CPU ( 70 calls, 0.000 s avg)
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU
|
|
exxinit : 0.97s CPU ( 3 calls, 0.324 s avg)
|
|
vexx : 47.90s CPU ( 23 calls, 2.083 s avg)
|
|
exxen2 : 12.58s CPU ( 6 calls, 2.096 s avg)
|