mirror of https://gitlab.com/QEF/q-e.git
Test NMR calculations: Si (fcc), Si 8-atoms cubic, SiC (fcc).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3215 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ceresoli
parent
2f024b0597
commit
d1bdba0632
File diff suppressed because it is too large
Load Diff
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Load Diff
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Load Diff
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&inputmagn
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job = 'nmr'
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prefix = 'si'
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tmp_dir = './scratch/'
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iverbosity = 1
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/
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@ -0,0 +1,101 @@
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Program MAGN v.3.1.1 starts ...
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Today is 28Jun2006 at 13:59: 4
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nbndx = 4 nbnd = 4 natomwfc = 18 npwx = 347
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nelec = 8.00 nkb = 8 ngl = 65
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MAGN : 0.28s CPU time
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Computing the magnetic susceptibility
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k-point # 1 of 16
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k-point # 2 of 16
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k-point # 3 of 16
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k-point # 4 of 16
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k-point # 5 of 16
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k-point # 6 of 16
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k-point # 7 of 16
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k-point # 8 of 16
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k-point # 9 of 16
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k-point # 10 of 16
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k-point # 11 of 16
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k-point # 12 of 16
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k-point # 13 of 16
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k-point # 14 of 16
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k-point # 15 of 16
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k-point # 16 of 16
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End of magnetic susceptibility calculation
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f-sum rule:
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-10.412794 -1.177783 4.590081
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-1.174387 -5.331013 -1.026182
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4.590900 -1.028523 -10.241942
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f-sum rule (symmetrized):
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-8.661916 0.000000 0.000000
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0.000000 -8.661916 0.000000
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0.000000 0.000000 -8.661916
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chi_bare pGv (HH) in paratec units:
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-26.982611 5.554078 -10.091013
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5.097941 -137.096138 1.416476
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-10.065802 1.793253 -20.413983
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-61.497577 0.000000 0.000000
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0.000000 -61.497577 0.000000
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0.000000 0.000000 -61.497577
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chi_bare vGv (VV) in paratec units:
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-23.221795 5.887150 -7.876335
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5.886856 -126.353408 2.441587
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-7.876335 2.441665 -17.021724
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-55.532309 0.000000 0.000000
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0.000000 -55.532309 0.000000
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0.000000 0.000000 -55.532309
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chi_bare pGv (HH) in 10^{-6} cm^3/mol:
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-292.241936 0.000000 0.000000
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0.000000 -292.241936 0.000000
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0.000000 0.000000 -292.241936
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chi_bare vGv (VV) in 10^{-6} cm^3/mol:
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-263.894454 0.000000 0.000000
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0.000000 -263.894454 0.000000
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0.000000 0.000000 -263.894454
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NMR chemical shifts in ppm:
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Atom 1 Si pos: ( 0.000000 0.000000 0.000000) sigma: -15.469132
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-15.469132 0.000000 0.000000
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0.000000 -15.469132 0.000000
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0.000000 0.000000 -15.469132
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Atom 2 Si pos: ( 0.250000 0.250000 0.250000) sigma: -15.469132
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-15.469132 0.000000 0.000000
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0.000000 -15.469132 0.000000
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0.000000 0.000000 -15.469132
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INITIALIZATION:
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nmr_setup : 0.02s CPU
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greenf : 33.20s CPU ( 336 calls, 0.099 s avg)
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cgsolve : 33.09s CPU ( 336 calls, 0.098 s avg)
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ch_psi : 32.59s CPU ( 12773 calls, 0.003 s avg)
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h_psiq : 31.39s CPU ( 12773 calls, 0.002 s avg)
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u_kq : 5.53s CPU ( 112 calls, 0.049 s avg)
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h_psi : 4.66s CPU ( 1601 calls, 0.003 s avg)
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apply_p : 0.00s CPU ( 672 calls, 0.000 s avg)
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apply_vel : 0.28s CPU ( 336 calls, 0.001 s avg)
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j_para : 4.27s CPU ( 192 calls, 0.022 s avg)
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biot_savart : 0.01s CPU ( 3 calls, 0.004 s avg)
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General routines
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ccalbec : 0.99s CPU ( 28235 calls, 0.000 s avg)
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cft3 : 0.00s CPU ( 3 calls, 0.001 s avg)
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cft3s : 35.78s CPU ( 87880 calls, 0.000 s avg)
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davcio : 0.01s CPU ( 128 calls, 0.000 s avg)
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@ -0,0 +1,31 @@
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&control
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calculation = 'scf'
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restart_mode = 'from_scratch'
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prefix = 'si'
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tstress = .true.
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tprnfor = .true.
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pseudo_dir = './'
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outdir = './scratch/'
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/
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&system
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ibrav = 2
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celldm(1) = 10.20
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nat = 2
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ntyp = 1
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ecutwfc = 18.0
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/
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&electrons
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diagonalization = 'david'
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mixing_mode = 'plain'
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mixing_beta = 0.7
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conv_thr = 1.0d-8
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/
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ATOMIC_SPECIES
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Si 28.086 Si_LDA-071097.cpi.UPF
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ATOMIC_POSITIONS
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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K_POINTS automatic
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6 6 6 0 0 0
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@ -0,0 +1,276 @@
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Program PWSCF v.3.1.1 starts ...
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Today is 28Jun2006 at 13:58:39
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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lattice parameter (a_0) = 10.2000 a.u.
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unit-cell volume = 265.3020 (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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kinetic-energy cutoff = 18.0000 Ry
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charge density cutoff = 72.0000 Ry
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convergence threshold = 1.0E-08
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beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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celldm(1)= 10.200000 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) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PSEUDO 1 is Si zval = 4.0 lmax= 1 lloc= 0
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(in numerical form: 495 grid points, xmin = 0.00, dx = 0.0000)
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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48 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 16
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
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k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741
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k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
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k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
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k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
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k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222
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k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222
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k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222
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k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111
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k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
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k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222
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k( 12) = ( 0.6666667 0.0000000 0.6666667), wk = 0.1111111
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k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778
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k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222
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k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222
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k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111
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G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
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nbndx = 16 nbnd = 4 natomwfc = 18 npwx = 347
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nelec = 8.00 nkb = 8 ngl = 65
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Initial potential from superposition of free atoms
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starting charge 7.99872, renormalised to 8.00000
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Starting wfc are atomic
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total cpu time spent up to now is 0.39 secs
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Self-consistent Calculation
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iteration # 1 ecut= 18.00 ryd 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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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 = 7.77E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 0.80 secs
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total energy = -15.87088096 ryd
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estimated scf accuracy < 0.06222342 ryd
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iteration # 2 ecut= 18.00 ryd beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.78E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.98 secs
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total energy = -15.87378369 ryd
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estimated scf accuracy < 0.00231167 ryd
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iteration # 3 ecut= 18.00 ryd beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.89E-05, avg # of iterations = 2.2
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total cpu time spent up to now is 1.21 secs
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total energy = -15.87421390 ryd
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estimated scf accuracy < 0.00006715 ryd
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iteration # 4 ecut= 18.00 ryd beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.39E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 1.45 secs
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total energy = -15.87422963 ryd
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estimated scf accuracy < 0.00000551 ryd
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iteration # 5 ecut= 18.00 ryd beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.88E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 1.68 secs
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total energy = -15.87423053 ryd
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estimated scf accuracy < 0.00000007 ryd
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iteration # 6 ecut= 18.00 ryd beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.75E-10, avg # of iterations = 2.4
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total cpu time spent up to now is 1.94 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
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-5.8627 6.2116 6.2116 6.2116
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k =-0.1667 0.1667-0.1667 ( 338 PWs) bands (ev):
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-5.4959 3.8079 5.7552 5.7552
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k =-0.3333 0.3333-0.3333 ( 344 PWs) bands (ev):
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-4.4615 0.8153 5.2021 5.2021
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k = 0.5000-0.5000 0.5000 ( 344 PWs) bands (ev):
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-3.4782 -0.8539 5.0030 5.0030
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k = 0.0000 0.3333 0.0000 ( 335 PWs) bands (ev):
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-5.3713 4.1772 4.9985 4.9985
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k =-0.1667 0.5000-0.1667 ( 335 PWs) bands (ev):
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-4.5418 1.7442 4.1866 4.4399
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k = 0.6667-0.3333 0.6667 ( 347 PWs) bands (ev):
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-3.3214 -0.4680 3.3891 4.4123
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k = 0.5000-0.1667 0.5000 ( 347 PWs) bands (ev):
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-3.7173 0.1453 3.1089 4.9009
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k = 0.3333 0.0000 0.3333 ( 341 PWs) bands (ev):
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-4.8976 2.4737 3.7445 5.6439
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k = 0.0000 0.6667 0.0000 ( 335 PWs) bands (ev):
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||||
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-3.9273 1.1871 3.7577 3.7577
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k = 0.8333-0.1667 0.8333 ( 346 PWs) bands (ev):
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-2.7425 -0.3848 2.4996 3.6204
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k = 0.6667 0.0000 0.6667 ( 347 PWs) bands (ev):
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-2.5348 -0.5994 1.6942 4.0711
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k = 0.0000-1.0000 0.0000 ( 342 PWs) bands (ev):
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-1.6536 -1.6536 3.3178 3.3178
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k = 0.6667-0.3333 1.0000 ( 343 PWs) bands (ev):
|
||||
|
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-3.5334 0.5433 2.5640 3.8719
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k = 0.5000-0.1667 0.8333 ( 346 PWs) bands (ev):
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||||
|
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-2.5236 -0.6806 2.1172 3.3911
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k =-0.3333-1.0000 0.0000 ( 344 PWs) bands (ev):
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-1.5255 -1.5255 2.4848 2.4848
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! total energy = -15.87423055 ryd
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estimated scf accuracy < 1.3E-09 ryd
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|
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band energy sum = 0.64667975 ryd
|
||||
one-electron contribution = 4.75647002 ryd
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hartree contribution = 1.08513367 ryd
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xc contribution = -4.81607557 ryd
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ewald contribution = -16.89975867 ryd
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convergence has been achieved
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|
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Forces acting on atoms (Ry/au):
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||||
|
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
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||||
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Total force = 0.000000 Total SCF correction = 0.000000
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||||
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||||
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entering subroutine stress ...
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||||
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total stress (ryd/bohr**3) (kbar) P= -12.08
|
||||
-0.00008213 0.00000000 0.00000000 -12.08 0.00 0.00
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||||
0.00000000 -0.00008213 0.00000000 0.00 -12.08 0.00
|
||||
0.00000000 0.00000000 -0.00008213 0.00 0.00 -12.08
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||||
|
||||
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Writing output data file si.save
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PWSCF : 2.08s CPU time
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||||
|
||||
init_run : 0.38s CPU
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electrons : 1.56s CPU
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||||
forces : 0.02s CPU
|
||||
stress : 0.07s CPU
|
||||
|
||||
electrons : 1.56s CPU
|
||||
c_bands : 1.24s CPU ( 7 calls, 0.178 s avg)
|
||||
sum_band : 0.26s CPU ( 7 calls, 0.038 s avg)
|
||||
v_of_rho : 0.02s CPU ( 7 calls, 0.002 s avg)
|
||||
mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg)
|
||||
|
||||
c_bands : 1.24s CPU ( 7 calls, 0.178 s avg)
|
||||
init_us_2 : 0.06s CPU ( 272 calls, 0.000 s avg)
|
||||
cegterg : 1.20s CPU ( 112 calls, 0.011 s avg)
|
||||
|
||||
sum_band : 0.26s CPU ( 7 calls, 0.038 s avg)
|
||||
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||||
wfcrot : 0.29s CPU ( 16 calls, 0.018 s avg)
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||||
cegterg : 1.20s CPU ( 112 calls, 0.011 s avg)
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||||
h_psi : 1.36s CPU ( 330 calls, 0.004 s avg)
|
||||
g_psi : 0.01s CPU ( 202 calls, 0.000 s avg)
|
||||
cdiaghg : 0.03s CPU ( 298 calls, 0.000 s avg)
|
||||
update : 0.00s CPU ( 202 calls, 0.000 s avg)
|
||||
last : 0.00s CPU ( 112 calls, 0.000 s avg)
|
||||
|
||||
h_psi : 1.36s CPU ( 330 calls, 0.004 s avg)
|
||||
init : 0.00s CPU ( 330 calls, 0.000 s avg)
|
||||
firstfft : 0.65s CPU ( 1457 calls, 0.000 s avg)
|
||||
secondfft : 0.58s CPU ( 1457 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.04s CPU ( 330 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.03s CPU ( 362 calls, 0.000 s avg)
|
||||
cft3 : 0.03s CPU ( 34 calls, 0.001 s avg)
|
||||
cft3s : 1.38s CPU ( 3362 calls, 0.000 s avg)
|
||||
davcio : 0.02s CPU ( 384 calls, 0.000 s avg)
|
||||
|
||||
|
|
@ -0,0 +1,6 @@
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&inputmagn
|
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job = 'nmr'
|
||||
prefix = 'si8'
|
||||
tmp_dir = './scratch/'
|
||||
!iverbosity = 1
|
||||
/
|
||||
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|
@ -0,0 +1,96 @@
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Program MAGN v.3.1.1 starts ...
|
||||
Today is 28Jun2006 at 14: 7: 2
|
||||
|
||||
nbndx = 16 nbnd = 16 natomwfc = 72 npwx = 1406
|
||||
nelec = 32.00 nkb = 32 ngl = 160
|
||||
MAGN : 0.24s CPU time
|
||||
|
||||
Computing the magnetic susceptibility
|
||||
k-point # 1 of 4
|
||||
k-point # 2 of 4
|
||||
k-point # 3 of 4
|
||||
k-point # 4 of 4
|
||||
End of magnetic susceptibility calculation
|
||||
|
||||
f-sum rule (symmetrized):
|
||||
-42.659294 0.000000 0.000000
|
||||
0.000000 -42.659294 0.000000
|
||||
0.000000 0.000000 -42.659294
|
||||
|
||||
chi_bare pGv (HH) in 10^{-6} cm^3/mol:
|
||||
-2722.332487 0.000000 0.000000
|
||||
0.000000 -2722.332487 0.000000
|
||||
0.000000 0.000000 -2722.332487
|
||||
|
||||
chi_bare vGv (VV) in 10^{-6} cm^3/mol:
|
||||
-2526.671218 0.000000 0.000000
|
||||
0.000000 -2526.671218 0.000000
|
||||
0.000000 0.000000 -2526.671218
|
||||
|
||||
NMR chemical shifts in ppm:
|
||||
|
||||
Atom 1 Si pos: ( 0.000000 0.000000 0.000000) sigma: -15.968744
|
||||
-15.968744 0.000000 0.000000
|
||||
0.000000 -15.968744 0.000000
|
||||
0.000000 0.000000 -15.968744
|
||||
|
||||
Atom 2 Si pos: ( 0.500000 0.500000 0.000000) sigma: -15.983300
|
||||
-15.989716 0.000000 0.000000
|
||||
0.000000 -15.989716 0.000000
|
||||
0.000000 0.000000 -15.970469
|
||||
|
||||
Atom 3 Si pos: ( 0.500000 0.000000 0.500000) sigma: -15.983300
|
||||
-15.989716 0.000000 0.000000
|
||||
0.000000 -15.970469 0.000000
|
||||
0.000000 0.000000 -15.989716
|
||||
|
||||
Atom 4 Si pos: ( 0.000000 0.500000 0.500000) sigma: -15.983300
|
||||
-15.970469 0.000000 0.000000
|
||||
0.000000 -15.989716 0.000000
|
||||
0.000000 0.000000 -15.989716
|
||||
|
||||
Atom 5 Si pos: ( 0.250000 0.250000 0.250000) sigma: -15.980295
|
||||
-15.980295 0.006749 0.006749
|
||||
0.006749 -15.980295 0.006749
|
||||
0.006749 0.006749 -15.980295
|
||||
|
||||
Atom 6 Si pos: ( 0.750000 0.750000 0.250000) sigma: -15.980295
|
||||
-15.980295 0.006749 -0.006749
|
||||
0.006749 -15.980295 -0.006749
|
||||
-0.006749 -0.006749 -15.980295
|
||||
|
||||
Atom 7 Si pos: ( 0.750000 0.250000 0.750000) sigma: -15.980295
|
||||
-15.980295 -0.006749 0.006749
|
||||
-0.006749 -15.980295 -0.006749
|
||||
0.006749 -0.006749 -15.980295
|
||||
|
||||
Atom 8 Si pos: ( 0.250000 0.750000 0.750000) sigma: -15.980295
|
||||
-15.980295 -0.006749 -0.006749
|
||||
-0.006749 -15.980295 0.006749
|
||||
-0.006749 0.006749 -15.980295
|
||||
|
||||
|
||||
INITIALIZATION:
|
||||
nmr_setup : 0.02s CPU
|
||||
|
||||
greenf : 167.62s CPU ( 84 calls, 1.995 s avg)
|
||||
cgsolve : 166.73s CPU ( 84 calls, 1.985 s avg)
|
||||
ch_psi : 162.24s CPU ( 3631 calls, 0.045 s avg)
|
||||
h_psiq : 140.10s CPU ( 3631 calls, 0.039 s avg)
|
||||
|
||||
u_kq : 29.83s CPU ( 28 calls, 1.065 s avg)
|
||||
h_psi : 20.47s CPU ( 403 calls, 0.051 s avg)
|
||||
|
||||
apply_p : 0.09s CPU ( 168 calls, 0.001 s avg)
|
||||
apply_vel : 2.18s CPU ( 84 calls, 0.026 s avg)
|
||||
|
||||
j_para : 19.04s CPU ( 48 calls, 0.397 s avg)
|
||||
biot_savart : 0.06s CPU ( 3 calls, 0.019 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 22.96s CPU ( 7937 calls, 0.003 s avg)
|
||||
cft3 : 0.01s CPU ( 3 calls, 0.004 s avg)
|
||||
cft3s : 134.57s CPU ( 86936 calls, 0.002 s avg)
|
||||
davcio : 0.01s CPU ( 32 calls, 0.000 s avg)
|
||||
|
||||
|
|
@ -0,0 +1,39 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
restart_mode = 'from_scratch'
|
||||
prefix = 'si8'
|
||||
tstress = .true.
|
||||
tprnfor = .true.
|
||||
pseudo_dir = './'
|
||||
outdir = './scratch/'
|
||||
/
|
||||
&system
|
||||
ibrav = 1
|
||||
celldm(1) = 10.20
|
||||
nat = 8
|
||||
ntyp = 1
|
||||
ecutwfc = 18.0
|
||||
!nosym = .true.
|
||||
/
|
||||
&electrons
|
||||
diagonalization = 'david'
|
||||
mixing_mode = 'plain'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-12
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si_LDA-071097.cpi.UPF
|
||||
|
||||
ATOMIC_POSITIONS crystal
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.50 0.50 0.00
|
||||
Si 0.50 0.00 0.50
|
||||
Si 0.00 0.50 0.50
|
||||
Si 0.25 0.25 0.25
|
||||
Si 0.75 0.75 0.25
|
||||
Si 0.75 0.25 0.75
|
||||
Si 0.25 0.75 0.75
|
||||
|
||||
K_POINTS automatic
|
||||
2 2 2 0 0 0
|
||||
|
||||
|
|
@ -0,0 +1,262 @@
|
|||
|
||||
Program PWSCF v.3.1.1 starts ...
|
||||
Today is 28Jun2006 at 14: 6:19
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
Found additional translation: -0.5000 -0.5000 0.0000
|
||||
Found additional translation: -0.5000 0.0000 -0.5000
|
||||
Found additional translation: 0.0000 -0.5000 -0.5000
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (a_0) = 10.2000 a.u.
|
||||
unit-cell volume = 1061.2080 (a.u.)^3
|
||||
number of atoms/cell = 8
|
||||
number of atomic types = 1
|
||||
kinetic-energy cutoff = 18.0000 Ry
|
||||
charge density cutoff = 72.0000 Ry
|
||||
convergence threshold = 1.0E-12
|
||||
beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PSEUDO 1 is Si zval = 4.0 lmax= 1 lloc= 0
|
||||
(in numerical form: 495 grid points, xmin = 0.00, dx = 0.0000)
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
24 Sym.Ops. (no inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
|
||||
3 Si tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
|
||||
4 Si tau( 4) = ( 0.0000000 0.5000000 0.5000000 )
|
||||
5 Si tau( 5) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
6 Si tau( 6) = ( 0.7500000 0.7500000 0.2500000 )
|
||||
7 Si tau( 7) = ( 0.7500000 0.2500000 0.7500000 )
|
||||
8 Si tau( 8) = ( 0.2500000 0.7500000 0.7500000 )
|
||||
|
||||
number of k points= 4
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
||||
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.7500000
|
||||
k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
|
||||
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
|
||||
|
||||
G cutoff = 189.7462 ( 11019 G-vectors) FFT grid: ( 30, 30, 30)
|
||||
|
||||
nbndx = 64 nbnd = 16 natomwfc = 72 npwx = 1406
|
||||
nelec = 32.00 nkb = 32 ngl = 160
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 31.99489, renormalised to 32.00000
|
||||
Starting wfc are atomic
|
||||
|
||||
total cpu time spent up to now is 1.84 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 18.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.58E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 3.80 secs
|
||||
|
||||
total energy = -63.42440880 ryd
|
||||
estimated scf accuracy < 0.27472982 ryd
|
||||
|
||||
iteration # 2 ecut= 18.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.59E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 4.62 secs
|
||||
|
||||
total energy = -63.43690122 ryd
|
||||
estimated scf accuracy < 0.01018387 ryd
|
||||
|
||||
iteration # 3 ecut= 18.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.18E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 5.64 secs
|
||||
|
||||
total energy = -63.43845553 ryd
|
||||
estimated scf accuracy < 0.00026524 ryd
|
||||
|
||||
iteration # 4 ecut= 18.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.29E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 6.78 secs
|
||||
|
||||
total energy = -63.43850828 ryd
|
||||
estimated scf accuracy < 0.00001664 ryd
|
||||
|
||||
iteration # 5 ecut= 18.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.20E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 7.89 secs
|
||||
|
||||
total energy = -63.43851070 ryd
|
||||
estimated scf accuracy < 0.00000031 ryd
|
||||
|
||||
iteration # 6 ecut= 18.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.63E-10, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 9.08 secs
|
||||
|
||||
total energy = -63.43851076 ryd
|
||||
estimated scf accuracy < 3.6E-09 ryd
|
||||
|
||||
iteration # 7 ecut= 18.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.12E-11, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 10.26 secs
|
||||
|
||||
total energy = -63.43851076 ryd
|
||||
estimated scf accuracy < 8.9E-12 ryd
|
||||
|
||||
iteration # 8 ecut= 18.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.77E-14, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 11.70 secs
|
||||
|
||||
total energy = -63.43851076 ryd
|
||||
estimated scf accuracy < 2.6E-11 ryd
|
||||
|
||||
iteration # 9 ecut= 18.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.77E-14, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 12.91 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev):
|
||||
|
||||
-5.8310 -1.6165 -1.6165 -1.6165 -1.6165 -1.6165 -1.6165 3.3503
|
||||
3.3503 3.3503 3.3503 3.3503 3.3503 6.2554 6.2554 6.2554
|
||||
|
||||
k = 0.0000 0.0000-0.5000 ( 1406 PWs) bands (ev):
|
||||
|
||||
-4.7309 -4.7309 -1.4398 -1.4398 -1.4397 -1.4397 2.2917 2.2917
|
||||
2.2917 2.2917 2.7347 2.7347 4.3265 4.3265 4.3265 4.3265
|
||||
|
||||
k = 0.0000-0.5000-0.5000 ( 1356 PWs) bands (ev):
|
||||
|
||||
-3.7474 -3.7474 -3.7474 -3.7474 0.7378 0.7378 0.7378 0.7378
|
||||
2.4008 2.4008 2.4008 2.4008 4.9075 4.9075 4.9075 4.9075
|
||||
|
||||
k =-0.5000-0.5000-0.5000 ( 1376 PWs) bands (ev):
|
||||
|
||||
-3.4412 -3.4412 -3.4412 -3.4412 -0.8258 -0.8258 -0.8258 -0.8258
|
||||
5.0424 5.0424 5.0424 5.0424 5.0424 5.0424 5.0424 5.0424
|
||||
|
||||
! total energy = -63.43851076 ryd
|
||||
estimated scf accuracy < 1.3E-13 ryd
|
||||
|
||||
band energy sum = 2.72601436 ryd
|
||||
one-electron contribution = 19.02964935 ryd
|
||||
hartree contribution = 4.43310708 ryd
|
||||
xc contribution = -19.30223290 ryd
|
||||
ewald contribution = -67.59903428 ryd
|
||||
|
||||
convergence has been achieved
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 5 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 6 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 7 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 8 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.000000 Total SCF correction = 0.000000
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (ryd/bohr**3) (kbar) P= -4.16
|
||||
-0.00002827 0.00000000 0.00000000 -4.16 0.00 0.00
|
||||
0.00000000 -0.00002827 0.00000000 0.00 -4.16 0.00
|
||||
0.00000000 0.00000000 -0.00002827 0.00 0.00 -4.16
|
||||
|
||||
|
||||
Writing output data file si8.save
|
||||
|
||||
PWSCF : 13.33s CPU time
|
||||
|
||||
init_run : 1.83s CPU
|
||||
electrons : 11.06s CPU
|
||||
forces : 0.12s CPU
|
||||
stress : 0.26s CPU
|
||||
|
||||
electrons : 11.06s CPU
|
||||
c_bands : 9.47s CPU ( 10 calls, 0.947 s avg)
|
||||
sum_band : 1.32s CPU ( 10 calls, 0.132 s avg)
|
||||
v_of_rho : 0.12s CPU ( 10 calls, 0.012 s avg)
|
||||
mix_rho : 0.04s CPU ( 10 calls, 0.004 s avg)
|
||||
|
||||
c_bands : 9.47s CPU ( 10 calls, 0.947 s avg)
|
||||
init_us_2 : 0.15s CPU ( 92 calls, 0.002 s avg)
|
||||
cegterg : 9.34s CPU ( 40 calls, 0.234 s avg)
|
||||
|
||||
sum_band : 1.32s CPU ( 10 calls, 0.132 s avg)
|
||||
|
||||
wfcrot : 1.68s CPU ( 4 calls, 0.419 s avg)
|
||||
cegterg : 9.34s CPU ( 40 calls, 0.234 s avg)
|
||||
h_psi : 8.55s CPU ( 121 calls, 0.071 s avg)
|
||||
g_psi : 0.06s CPU ( 77 calls, 0.001 s avg)
|
||||
cdiaghg : 0.15s CPU ( 113 calls, 0.001 s avg)
|
||||
update : 0.43s CPU ( 77 calls, 0.006 s avg)
|
||||
last : 0.26s CPU ( 40 calls, 0.006 s avg)
|
||||
|
||||
h_psi : 8.55s CPU ( 121 calls, 0.071 s avg)
|
||||
init : 0.04s CPU ( 121 calls, 0.000 s avg)
|
||||
firstfft : 3.40s CPU ( 2029 calls, 0.002 s avg)
|
||||
secondfft : 3.48s CPU ( 2029 calls, 0.002 s avg)
|
||||
add_vuspsi : 0.59s CPU ( 121 calls, 0.005 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.63s CPU ( 129 calls, 0.005 s avg)
|
||||
cft3 : 0.12s CPU ( 46 calls, 0.003 s avg)
|
||||
cft3s : 7.43s CPU ( 4698 calls, 0.002 s avg)
|
||||
davcio : 0.06s CPU ( 132 calls, 0.000 s avg)
|
||||
|
||||
|
|
@ -0,0 +1,6 @@
|
|||
&inputmagn
|
||||
job = 'nmr'
|
||||
prefix = 'sic'
|
||||
tmp_dir = './scratch/'
|
||||
iverbosity = 1
|
||||
/
|
||||
|
|
@ -0,0 +1,131 @@
|
|||
|
||||
Program MAGN v.3.1.1 starts ...
|
||||
Today is 28Jun2006 at 14:18:21
|
||||
|
||||
nbndx = 4 nbnd = 4 natomwfc = 18 npwx = 754
|
||||
nelec = 8.00 nkb = 8 ngl = 108
|
||||
MAGN : 0.28s CPU time
|
||||
|
||||
Computing the magnetic susceptibility
|
||||
k-point # 1 of 8
|
||||
WARNING: 2 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 2 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 2 eigenvalues not converged
|
||||
WARNING: 2 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 2 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 2 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 2 eigenvalues not converged
|
||||
WARNING: 2 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
k-point # 2 of 8
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
k-point # 3 of 8
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
k-point # 4 of 8
|
||||
WARNING: 2 eigenvalues not converged
|
||||
WARNING: 2 eigenvalues not converged
|
||||
WARNING: 2 eigenvalues not converged
|
||||
WARNING: 2 eigenvalues not converged
|
||||
k-point # 5 of 8
|
||||
k-point # 6 of 8
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
WARNING: 1 eigenvalues not converged
|
||||
k-point # 7 of 8
|
||||
k-point # 8 of 8
|
||||
End of magnetic susceptibility calculation
|
||||
|
||||
f-sum rule:
|
||||
-11.783578 -1.352557 4.383158
|
||||
-1.343473 -7.085843 -1.519641
|
||||
4.383158 -1.528725 -11.186944
|
||||
|
||||
f-sum rule (symmetrized):
|
||||
-10.018788 0.000000 0.000000
|
||||
0.000000 -10.018788 0.000000
|
||||
0.000000 0.000000 -10.018788
|
||||
|
||||
chi_bare pGv (HH) in paratec units:
|
||||
5624.894357 -3602.833943 -1542.099201
|
||||
-3602.928312 685.573473 536.389269
|
||||
-1542.099159 536.483494 211.756417
|
||||
|
||||
2174.074749 0.000000 0.000000
|
||||
0.000000 2174.074749 0.000000
|
||||
0.000000 0.000000 2174.074749
|
||||
|
||||
chi_bare vGv (VV) in paratec units:
|
||||
4452.311437 -2829.550325 -1213.457861
|
||||
-2829.550184 563.957852 421.945422
|
||||
-1213.457838 421.945145 200.648538
|
||||
|
||||
1738.972609 0.000000 0.000000
|
||||
0.000000 1738.972609 0.000000
|
||||
0.000000 0.000000 1738.972609
|
||||
|
||||
chi_bare pGv (HH) in 10^{-6} cm^3/mol:
|
||||
10331.395857 0.000000 0.000000
|
||||
0.000000 10331.395857 0.000000
|
||||
0.000000 0.000000 10331.395857
|
||||
|
||||
chi_bare vGv (VV) in 10^{-6} cm^3/mol:
|
||||
8263.751933 0.000000 0.000000
|
||||
0.000000 8263.751933 0.000000
|
||||
0.000000 0.000000 8263.751933
|
||||
|
||||
NMR chemical shifts in ppm:
|
||||
|
||||
Atom 1 Si pos: ( 0.000000 0.000000 0.000000) sigma: -409.6702
|
||||
-409.6702 0.0000 0.0000
|
||||
0.0000 -409.6702 0.0000
|
||||
0.0000 0.0000 -409.6702
|
||||
|
||||
Atom 2 C pos: ( 0.250000 0.250000 0.250000) sigma: -20271.3714
|
||||
-20271.3714 0.0000 0.0000
|
||||
0.0000 -20271.3714 0.0000
|
||||
0.0000 0.0000 -20271.3714
|
||||
|
||||
|
||||
INITIALIZATION:
|
||||
nmr_setup : 0.06s CPU
|
||||
|
||||
greenf : 65.25s CPU ( 168 calls, 0.388 s avg)
|
||||
cgsolve : 65.10s CPU ( 168 calls, 0.388 s avg)
|
||||
ch_psi : 64.01s CPU ( 9298 calls, 0.007 s avg)
|
||||
h_psiq : 61.96s CPU ( 9298 calls, 0.007 s avg)
|
||||
|
||||
u_kq : 11.06s CPU ( 56 calls, 0.198 s avg)
|
||||
h_psi : 9.91s CPU ( 1333 calls, 0.007 s avg)
|
||||
|
||||
apply_p : 0.02s CPU ( 336 calls, 0.000 s avg)
|
||||
apply_vel : 0.41s CPU ( 168 calls, 0.002 s avg)
|
||||
|
||||
j_para : 6.34s CPU ( 96 calls, 0.066 s avg)
|
||||
biot_savart : 0.04s CPU ( 3 calls, 0.013 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 1.51s CPU ( 20473 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 3 calls, 0.001 s avg)
|
||||
cft3s : 67.83s CPU ( 57978 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 64 calls, 0.000 s avg)
|
||||
|
||||
|
|
@ -0,0 +1,33 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
restart_mode = 'from_scratch'
|
||||
prefix = 'sic'
|
||||
tstress = .true.
|
||||
tprnfor = .true.
|
||||
pseudo_dir = './'
|
||||
outdir = './scratch/'
|
||||
/
|
||||
&system
|
||||
ibrav = 2
|
||||
celldm(1) = 10.20
|
||||
nat = 2
|
||||
ntyp = 2
|
||||
ecutwfc = 30.0
|
||||
!nosym = .true.
|
||||
/
|
||||
&electrons
|
||||
diagonalization = 'david'
|
||||
mixing_mode = 'plain'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-12
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si_LDA-071097.cpi.UPF
|
||||
C 12.000 C_LDA-140897.cpi.UPF
|
||||
|
||||
ATOMIC_POSITIONS
|
||||
Si 0.00 0.00 0.00
|
||||
C 0.25 0.25 0.25
|
||||
|
||||
K_POINTS automatic
|
||||
4 4 4 0 0 0
|
||||
|
|
@ -0,0 +1,306 @@
|
|||
|
||||
Program PWSCF v.3.1.1 starts ...
|
||||
Today is 28Jun2006 at 14:15:17
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 10.2000 a.u.
|
||||
unit-cell volume = 265.3020 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 2
|
||||
kinetic-energy cutoff = 30.0000 Ry
|
||||
charge density cutoff = 120.0000 Ry
|
||||
convergence threshold = 1.0E-12
|
||||
beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PSEUDO 1 is Si zval = 4.0 lmax= 1 lloc= 0
|
||||
(in numerical form: 495 grid points, xmin = 0.00, dx = 0.0000)
|
||||
|
||||
PSEUDO 2 is C zval = 4.0 lmax= 1 lloc= 0
|
||||
(in numerical form: 461 grid points, xmin = 0.00, dx = 0.0000)
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
C 4.00 12.00000 C ( 1.00)
|
||||
|
||||
24 Sym.Ops. (no inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 8
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
|
||||
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
|
||||
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
||||
k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
|
||||
k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
|
||||
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
|
||||
k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
|
||||
k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
|
||||
|
||||
G cutoff = 316.2437 ( 5961 G-vectors) FFT grid: ( 27, 27, 27)
|
||||
|
||||
nbndx = 16 nbnd = 4 natomwfc = 18 npwx = 754
|
||||
nelec = 8.00 nkb = 8 ngl = 108
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99932, renormalised to 8.00000
|
||||
Starting wfc are atomic
|
||||
|
||||
total cpu time spent up to now is 0.65 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 0.93 secs
|
||||
|
||||
total energy = -18.95361211 ryd
|
||||
estimated scf accuracy < 0.13418181 ryd
|
||||
|
||||
iteration # 2 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.68E-03, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 1.34 secs
|
||||
|
||||
total energy = -18.97764012 ryd
|
||||
estimated scf accuracy < 0.17916692 ryd
|
||||
|
||||
iteration # 3 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.68E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.69 secs
|
||||
|
||||
total energy = -19.00923550 ryd
|
||||
estimated scf accuracy < 0.00128507 ryd
|
||||
|
||||
iteration # 4 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.61E-05, avg # of iterations = 2.6
|
||||
|
||||
total cpu time spent up to now is 2.07 secs
|
||||
|
||||
total energy = -19.00979495 ryd
|
||||
estimated scf accuracy < 0.00009684 ryd
|
||||
|
||||
iteration # 5 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.21E-06, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 2.34 secs
|
||||
|
||||
total energy = -19.00977954 ryd
|
||||
estimated scf accuracy < 0.00004008 ryd
|
||||
|
||||
iteration # 6 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.01E-07, avg # of iterations = 2.9
|
||||
|
||||
total cpu time spent up to now is 2.72 secs
|
||||
|
||||
total energy = -19.00979140 ryd
|
||||
estimated scf accuracy < 0.00000914 ryd
|
||||
|
||||
iteration # 7 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.14E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.06 secs
|
||||
|
||||
total energy = -19.00979320 ryd
|
||||
estimated scf accuracy < 0.00000002 ryd
|
||||
|
||||
iteration # 8 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.96E-10, avg # of iterations = 3.5
|
||||
|
||||
total cpu time spent up to now is 3.51 secs
|
||||
|
||||
total energy = -19.00979326 ryd
|
||||
estimated scf accuracy < 5.4E-09 ryd
|
||||
|
||||
iteration # 9 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.69E-11, avg # of iterations = 1.1
|
||||
|
||||
total cpu time spent up to now is 3.78 secs
|
||||
|
||||
total energy = -19.00979326 ryd
|
||||
estimated scf accuracy < 1.7E-09 ryd
|
||||
|
||||
iteration # 10 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.11E-11, avg # of iterations = 2.6
|
||||
|
||||
total cpu time spent up to now is 4.16 secs
|
||||
|
||||
total energy = -19.00979326 ryd
|
||||
estimated scf accuracy < 4.1E-10 ryd
|
||||
|
||||
iteration # 11 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.06E-12, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 4.43 secs
|
||||
|
||||
total energy = -19.00979326 ryd
|
||||
estimated scf accuracy < 9.6E-11 ryd
|
||||
|
||||
iteration # 12 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.20E-12, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 4.70 secs
|
||||
|
||||
total energy = -19.00979326 ryd
|
||||
estimated scf accuracy < 8.7E-11 ryd
|
||||
|
||||
iteration # 13 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.09E-12, avg # of iterations = 2.6
|
||||
|
||||
total cpu time spent up to now is 5.08 secs
|
||||
|
||||
total energy = -19.00979326 ryd
|
||||
estimated scf accuracy < 4.8E-12 ryd
|
||||
|
||||
iteration # 14 ecut= 30.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.97E-14, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 5.43 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev):
|
||||
|
||||
-8.4087 2.3649 3.1157 3.1157
|
||||
|
||||
k =-0.2500 0.2500-0.2500 ( 745 PWs) bands (ev):
|
||||
|
||||
-7.7541 -0.8302 2.6223 2.6223
|
||||
|
||||
k = 0.5000-0.5000 0.5000 ( 754 PWs) bands (ev):
|
||||
|
||||
-6.6975 -3.0608 2.2637 2.2637
|
||||
|
||||
k = 0.0000 0.5000 0.0000 ( 729 PWs) bands (ev):
|
||||
|
||||
-7.5230 -0.9222 1.8520 1.8520
|
||||
|
||||
k = 0.7500-0.2500 0.7500 ( 735 PWs) bands (ev):
|
||||
|
||||
-6.3962 -2.8412 0.4832 1.5653
|
||||
|
||||
k = 0.5000 0.0000 0.5000 ( 742 PWs) bands (ev):
|
||||
|
||||
-6.8241 -2.2577 0.3890 2.2174
|
||||
|
||||
k = 0.0000-1.0000 0.0000 ( 740 PWs) bands (ev):
|
||||
|
||||
-5.8895 -3.4273 1.0412 1.0412
|
||||
|
||||
k =-0.5000-1.0000 0.0000 ( 724 PWs) bands (ev):
|
||||
|
||||
-5.8438 -3.2790 0.3307 0.3775
|
||||
|
||||
! total energy = -19.00979326 ryd
|
||||
estimated scf accuracy < 2.8E-14 ryd
|
||||
|
||||
band energy sum = -0.91488580 ryd
|
||||
one-electron contribution = 0.36124202 ryd
|
||||
hartree contribution = 2.80417933 ryd
|
||||
xc contribution = -5.27545601 ryd
|
||||
ewald contribution = -16.89975860 ryd
|
||||
|
||||
convergence has been achieved
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.000000 Total SCF correction = 0.000000
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (ryd/bohr**3) (kbar) P= -428.33
|
||||
-0.00291174 0.00000000 0.00000000 -428.33 0.00 0.00
|
||||
0.00000000 -0.00291174 0.00000000 0.00 -428.33 0.00
|
||||
0.00000000 0.00000000 -0.00291174 0.00 0.00 -428.33
|
||||
|
||||
|
||||
Writing output data file sic.save
|
||||
|
||||
PWSCF : 5.60s CPU time
|
||||
|
||||
init_run : 0.63s CPU
|
||||
electrons : 4.78s CPU
|
||||
forces : 0.02s CPU
|
||||
stress : 0.10s CPU
|
||||
|
||||
electrons : 4.78s CPU
|
||||
c_bands : 3.71s CPU ( 14 calls, 0.265 s avg)
|
||||
sum_band : 0.77s CPU ( 14 calls, 0.055 s avg)
|
||||
v_of_rho : 0.12s CPU ( 15 calls, 0.008 s avg)
|
||||
mix_rho : 0.04s CPU ( 14 calls, 0.003 s avg)
|
||||
|
||||
c_bands : 3.71s CPU ( 14 calls, 0.265 s avg)
|
||||
init_us_2 : 0.12s CPU ( 248 calls, 0.000 s avg)
|
||||
cegterg : 3.61s CPU ( 112 calls, 0.032 s avg)
|
||||
|
||||
sum_band : 0.77s CPU ( 14 calls, 0.055 s avg)
|
||||
|
||||
wfcrot : 0.42s CPU ( 8 calls, 0.053 s avg)
|
||||
cegterg : 3.61s CPU ( 112 calls, 0.032 s avg)
|
||||
h_psi : 3.68s CPU ( 352 calls, 0.010 s avg)
|
||||
g_psi : 0.03s CPU ( 232 calls, 0.000 s avg)
|
||||
cdiaghg : 0.04s CPU ( 344 calls, 0.000 s avg)
|
||||
update : 0.02s CPU ( 232 calls, 0.000 s avg)
|
||||
last : 0.02s CPU ( 113 calls, 0.000 s avg)
|
||||
|
||||
h_psi : 3.68s CPU ( 352 calls, 0.010 s avg)
|
||||
init : 0.02s CPU ( 352 calls, 0.000 s avg)
|
||||
firstfft : 1.64s CPU ( 1416 calls, 0.001 s avg)
|
||||
secondfft : 1.74s CPU ( 1416 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.03s CPU ( 352 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.04s CPU ( 368 calls, 0.000 s avg)
|
||||
cft3 : 0.15s CPU ( 65 calls, 0.002 s avg)
|
||||
cft3s : 3.73s CPU ( 3280 calls, 0.001 s avg)
|
||||
davcio : 0.03s CPU ( 360 calls, 0.000 s avg)
|
||||
|
||||
Loading…
Reference in New Issue