mirror of https://gitlab.com/QEF/q-e.git
Example for Raman updated (uses second-order response instead of 2n+1)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2059 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
c648ecbea0
commit
79ac8c44c7
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@ -0,0 +1,97 @@
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phonons of AlAs at Gamma
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2 2 2 10.5750000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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1 'Al ' 63540.5249464844
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2 'As ' 24588.6885119930
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1 1 0.0000000 0.0000000 0.0000000
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2 2 0.2500000 0.2500000 0.2500000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.000000000 0.000000000 )
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1 1
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0.18713436 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.18713436 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.18713436 0.00000000
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1 2
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-0.18704434 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.18704434 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.18704434 0.00000000
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2 1
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-0.18704434 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.18704434 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.18704434 0.00000000
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2 2
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0.18700179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.18700179 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.18700179 0.00000000
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Dielectric Tensor:
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8.812485115441 0.000000000000 0.000000000000
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0.000000000000 8.812485115441 0.000000000000
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0.000000000000 0.000000000000 8.812485115441
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Effective Charges E-U: Z_{alpha}{s,beta}
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atom # 1
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2.142737747692 0.000000000000 0.000000000000
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0.000000000000 2.142737747692 0.000000000000
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0.000000000000 0.000000000000 2.142737747692
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atom # 2
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-2.144170237325 0.000000000000 0.000000000000
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0.000000000000 -2.144170237325 0.000000000000
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0.000000000000 0.000000000000 -2.144170237325
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Raman tensor (A^2)
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atom # 1 pol. 1
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-0.109336223475E-14 -0.369533577599E-15 -0.361914328576E-15
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-0.110098148377E-14 -0.109336223475E-14 -0.516979611376E+01
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0.552395554142E-15 -0.516979611376E+01 -0.179052352032E-15
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atom # 1 pol. 2
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0.109336223475E-14 0.183242938995E-14 -0.516979611376E+01
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0.369533577599E-15 0.361914328576E-15 -0.109336223475E-14
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-0.516979611376E+01 0.369533577599E-15 -0.369533577599E-15
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atom # 1 pol. 3
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-0.237339607056E-14 -0.516979611376E+01 -0.179052352032E-15
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-0.516979611376E+01 0.128384346032E-14 -0.552395554142E-15
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-0.179052352032E-15 -0.552395554142E-15 0.552395554142E-15
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atom # 2 pol. 1
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0.145527656333E-14 0.739067155197E-15 0.145527656333E-14
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0.128765308483E-14 0.127241458678E-14 0.519984294354E+01
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0.127241458678E-14 0.519984294354E+01 0.127241458678E-14
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atom # 2 pol. 2
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0.190481225566E-15 -0.190481225566E-15 0.519984294354E+01
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-0.190481225566E-15 0.190481225566E-15 -0.190481225566E-15
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0.519984294354E+01 -0.190481225566E-15 0.190481225566E-15
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atom # 2 pol. 3
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-0.190481225566E-15 0.519984294354E+01 -0.190481225566E-15
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0.519984294354E+01 -0.190481225566E-15 0.190481225566E-15
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-0.190481225566E-15 -0.540966680608E-15 -0.921929131741E-15
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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omega( 1) = 0.076337 [THz] = 2.546361 [cm-1]
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( 0.129892 0.000000 -0.293688 0.000000 0.629862 0.000000 )
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( 0.129931 0.000000 -0.293775 0.000000 0.630050 0.000000 )
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omega( 2) = 0.076337 [THz] = 2.546361 [cm-1]
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( -0.310522 0.000000 0.548722 0.000000 0.319891 0.000000 )
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( -0.310615 0.000000 0.548886 0.000000 0.319987 0.000000 )
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omega( 3) = 0.076337 [THz] = 2.546361 [cm-1]
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( 0.621735 0.000000 0.335413 0.000000 0.028178 0.000000 )
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( 0.621921 0.000000 0.335513 0.000000 0.028186 0.000000 )
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omega( 4) = 10.685499 [THz] = 356.432249 [cm-1]
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( 0.218495 0.000000 -0.270563 0.000000 -0.096796 0.000000 )
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( -0.564453 0.000000 0.698963 0.000000 0.250059 0.000000 )
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omega( 5) = 10.685499 [THz] = 356.432249 [cm-1]
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( 0.060814 0.000000 -0.075307 0.000000 0.347771 0.000000 )
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( -0.157106 0.000000 0.194544 0.000000 -0.898419 0.000000 )
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omega( 6) = 10.685499 [THz] = 356.432249 [cm-1]
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( -0.280848 0.000000 -0.226800 0.000000 0.000000 0.000000 )
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( 0.725532 0.000000 0.585909 0.000000 0.000000 0.000000 )
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**************************************************************************
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@ -1,474 +0,0 @@
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Program PWSCF v.2.1cvs starts ...
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Today is 28Jul2005 at 17:35:10
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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) = 10.5750 a.u.
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unit-cell volume = 295.6522 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cutoff = 10.0000 Ry
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charge density cutoff = 40.0000 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)= 10.575000 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 Al zval = 3.0 lmax= 1 lloc= 0
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(in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000)
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PSEUDO 2 is As zval = 5.0 lmax= 1 lloc= 0
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(in numerical form: 525 grid points, xmin = 0.00, dx = 0.0000)
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atomic species valence mass pseudopotential
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Al 3.00 26.98000 Al( 1.00)
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As 5.00 74.92000 As( 1.00)
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24 Sym.Ops. (no inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 70
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cart. coord. in units 2pi/a_0
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k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( -0.1240000 0.1250000 0.1250000), wk = 0.0000000
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k( 3) = ( -0.1250000 0.1260000 0.1250000), wk = 0.0000000
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k( 4) = ( -0.1250000 0.1250000 0.1260000), wk = 0.0000000
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k( 5) = ( -0.1260000 0.1250000 0.1250000), wk = 0.0000000
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k( 6) = ( -0.1250000 0.1240000 0.1250000), wk = 0.0000000
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k( 7) = ( -0.1250000 0.1250000 0.1240000), wk = 0.0000000
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k( 8) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
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k( 9) = ( -0.3740000 0.3750000 -0.1250000), wk = 0.0000000
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k( 10) = ( -0.3750000 0.3760000 -0.1250000), wk = 0.0000000
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k( 11) = ( -0.3750000 0.3750000 -0.1240000), wk = 0.0000000
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k( 12) = ( -0.3760000 0.3750000 -0.1250000), wk = 0.0000000
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k( 13) = ( -0.3750000 0.3740000 -0.1250000), wk = 0.0000000
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k( 14) = ( -0.3750000 0.3750000 -0.1260000), wk = 0.0000000
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k( 15) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
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k( 16) = ( 0.3760000 -0.3750000 0.6250000), wk = 0.0000000
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k( 17) = ( 0.3750000 -0.3740000 0.6250000), wk = 0.0000000
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k( 18) = ( 0.3750000 -0.3750000 0.6260000), wk = 0.0000000
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k( 19) = ( 0.3740000 -0.3750000 0.6250000), wk = 0.0000000
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k( 20) = ( 0.3750000 -0.3760000 0.6250000), wk = 0.0000000
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k( 21) = ( 0.3750000 -0.3750000 0.6240000), wk = 0.0000000
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k( 22) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
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k( 23) = ( 0.1260000 -0.1250000 0.3750000), wk = 0.0000000
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k( 24) = ( 0.1250000 -0.1240000 0.3750000), wk = 0.0000000
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k( 25) = ( 0.1250000 -0.1250000 0.3760000), wk = 0.0000000
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k( 26) = ( 0.1240000 -0.1250000 0.3750000), wk = 0.0000000
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k( 27) = ( 0.1250000 -0.1260000 0.3750000), wk = 0.0000000
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k( 28) = ( 0.1250000 -0.1250000 0.3740000), wk = 0.0000000
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k( 29) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
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k( 30) = ( -0.1240000 0.6250000 0.1250000), wk = 0.0000000
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k( 31) = ( -0.1250000 0.6260000 0.1250000), wk = 0.0000000
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k( 32) = ( -0.1250000 0.6250000 0.1260000), wk = 0.0000000
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k( 33) = ( -0.1260000 0.6250000 0.1250000), wk = 0.0000000
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k( 34) = ( -0.1250000 0.6240000 0.1250000), wk = 0.0000000
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k( 35) = ( -0.1250000 0.6250000 0.1240000), wk = 0.0000000
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k( 36) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
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k( 37) = ( 0.6260000 -0.1250000 0.8750000), wk = 0.0000000
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k( 38) = ( 0.6250000 -0.1240000 0.8750000), wk = 0.0000000
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k( 39) = ( 0.6250000 -0.1250000 0.8760000), wk = 0.0000000
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k( 40) = ( 0.6240000 -0.1250000 0.8750000), wk = 0.0000000
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k( 41) = ( 0.6250000 -0.1260000 0.8750000), wk = 0.0000000
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k( 42) = ( 0.6250000 -0.1250000 0.8740000), wk = 0.0000000
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k( 43) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
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k( 44) = ( 0.3760000 0.1250000 0.6250000), wk = 0.0000000
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k( 45) = ( 0.3750000 0.1260000 0.6250000), wk = 0.0000000
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k( 46) = ( 0.3750000 0.1250000 0.6260000), wk = 0.0000000
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k( 47) = ( 0.3740000 0.1250000 0.6250000), wk = 0.0000000
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k( 48) = ( 0.3750000 0.1240000 0.6250000), wk = 0.0000000
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k( 49) = ( 0.3750000 0.1250000 0.6240000), wk = 0.0000000
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k( 50) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
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k( 51) = ( -0.1240000 -0.8750000 0.1250000), wk = 0.0000000
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k( 52) = ( -0.1250000 -0.8740000 0.1250000), wk = 0.0000000
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k( 53) = ( -0.1250000 -0.8750000 0.1260000), wk = 0.0000000
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k( 54) = ( -0.1260000 -0.8750000 0.1250000), wk = 0.0000000
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k( 55) = ( -0.1250000 -0.8760000 0.1250000), wk = 0.0000000
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k( 56) = ( -0.1250000 -0.8750000 0.1240000), wk = 0.0000000
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k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 58) = ( -0.3740000 0.3750000 0.3750000), wk = 0.0000000
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k( 59) = ( -0.3750000 0.3760000 0.3750000), wk = 0.0000000
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k( 60) = ( -0.3750000 0.3750000 0.3760000), wk = 0.0000000
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k( 61) = ( -0.3760000 0.3750000 0.3750000), wk = 0.0000000
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k( 62) = ( -0.3750000 0.3740000 0.3750000), wk = 0.0000000
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k( 63) = ( -0.3750000 0.3750000 0.3740000), wk = 0.0000000
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k( 64) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
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k( 65) = ( 0.3760000 -0.3750000 1.1250000), wk = 0.0000000
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k( 66) = ( 0.3750000 -0.3740000 1.1250000), wk = 0.0000000
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k( 67) = ( 0.3750000 -0.3750000 1.1260000), wk = 0.0000000
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k( 68) = ( 0.3740000 -0.3750000 1.1250000), wk = 0.0000000
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k( 69) = ( 0.3750000 -0.3760000 1.1250000), wk = 0.0000000
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k( 70) = ( 0.3750000 -0.3750000 1.1240000), wk = 0.0000000
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G cutoff = 113.3081 ( 1243 G-vectors) FFT grid: ( 16, 16, 16)
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nbndx = 16 nbnd = 4 natomwfc = 13 npwx = 165
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nelec = 8.00 nkb = 8 ngl = 39
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The potential is recalculated from file alas.rho
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Starting wfc are atomic
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total cpu time spent up to now is 0.47 secs
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Band Structure Calculation
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Davidson diagonalization (with overlap)
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ethr = 1.25E-10, avg # of iterations = 10.0
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total cpu time spent up to now is 1.80 secs
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End of band structure calculation
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k =-0.1250 0.1250 0.1250 band energies (ev):
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-6.7203 3.6323 4.7967 4.7967
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k =-0.1240 0.1250 0.1250 band energies (ev):
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-6.7211 3.6375 4.7962 4.7987
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k =-0.1250 0.1260 0.1250 band energies (ev):
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-6.7194 3.6270 4.7947 4.7971
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k =-0.1250 0.1250 0.1260 band energies (ev):
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|
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-6.7194 3.6270 4.7947 4.7971
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k =-0.1260 0.1250 0.1250 band energies (ev):
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-6.7194 3.6270 4.7947 4.7971
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k =-0.1250 0.1240 0.1250 band energies (ev):
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||||
|
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-6.7211 3.6375 4.7962 4.7987
|
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|
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k =-0.1250 0.1250 0.1240 band energies (ev):
|
||||
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-6.7211 3.6375 4.7962 4.7987
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k =-0.3750 0.3750-0.1250 band energies (ev):
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||||
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-5.8921 1.0582 3.2885 4.4801
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k =-0.3740 0.3750-0.1250 band energies (ev):
|
||||
|
||||
-5.8941 1.0624 3.2922 4.4814
|
||||
|
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k =-0.3750 0.3760-0.1250 band energies (ev):
|
||||
|
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-5.8900 1.0539 3.2847 4.4788
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|
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k =-0.3750 0.3750-0.1240 band energies (ev):
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||||
|
||||
-5.8927 1.0623 3.2837 4.4806
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||||
|
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k =-0.3760 0.3750-0.1250 band energies (ev):
|
||||
|
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-5.8900 1.0539 3.2847 4.4788
|
||||
|
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k =-0.3750 0.3740-0.1250 band energies (ev):
|
||||
|
||||
-5.8941 1.0624 3.2922 4.4814
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|
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k =-0.3750 0.3750-0.1260 band energies (ev):
|
||||
|
||||
-5.8915 1.0540 3.2932 4.4796
|
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|
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k = 0.3750-0.3750 0.6250 band energies (ev):
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||||
|
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-5.1945 -0.4860 3.2823 3.8705
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||||
|
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k = 0.3760-0.3750 0.6250 band energies (ev):
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||||
|
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-5.1943 -0.4876 3.2843 3.8718
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|
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k = 0.3750-0.3740 0.6250 band energies (ev):
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||||
|
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-5.1947 -0.4843 3.2803 3.8693
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|
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k = 0.3750-0.3750 0.6260 band energies (ev):
|
||||
|
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-5.1930 -0.4863 3.2760 3.8691
|
||||
|
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k = 0.3740-0.3750 0.6250 band energies (ev):
|
||||
|
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-5.1947 -0.4843 3.2803 3.8693
|
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|
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k = 0.3750-0.3760 0.6250 band energies (ev):
|
||||
|
||||
-5.1943 -0.4876 3.2843 3.8718
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|
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k = 0.3750-0.3750 0.6240 band energies (ev):
|
||||
|
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-5.1959 -0.4857 3.2886 3.8720
|
||||
|
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k = 0.1250-0.1250 0.3750 band energies (ev):
|
||||
|
||||
-6.2796 2.1983 4.0713 4.1315
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||||
|
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k = 0.1260-0.1250 0.3750 band energies (ev):
|
||||
|
||||
-6.2788 2.1941 4.0715 4.1323
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||||
|
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k = 0.1250-0.1240 0.3750 band energies (ev):
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||||
|
||||
-6.2803 2.2025 4.0708 4.1310
|
||||
|
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k = 0.1250-0.1250 0.3760 band energies (ev):
|
||||
|
||||
-6.2772 2.1925 4.0680 4.1268
|
||||
|
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k = 0.1240-0.1250 0.3750 band energies (ev):
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|
||||
-6.2803 2.2025 4.0708 4.1310
|
||||
|
||||
k = 0.1250-0.1260 0.3750 band energies (ev):
|
||||
|
||||
-6.2788 2.1941 4.0715 4.1323
|
||||
|
||||
k = 0.1250-0.1250 0.3740 band energies (ev):
|
||||
|
||||
-6.2820 2.2040 4.0746 4.1361
|
||||
|
||||
k =-0.1250 0.6250 0.1250 band energies (ev):
|
||||
|
||||
-5.4840 0.8267 2.9808 3.3356
|
||||
|
||||
k =-0.1240 0.6250 0.1250 band energies (ev):
|
||||
|
||||
-5.4845 0.8286 2.9821 3.3349
|
||||
|
||||
k =-0.1250 0.6260 0.1250 band energies (ev):
|
||||
|
||||
-5.4807 0.8216 2.9768 3.3331
|
||||
|
||||
k =-0.1250 0.6250 0.1260 band energies (ev):
|
||||
|
||||
-5.4835 0.8249 2.9795 3.3362
|
||||
|
||||
k =-0.1260 0.6250 0.1250 band energies (ev):
|
||||
|
||||
-5.4835 0.8249 2.9795 3.3362
|
||||
|
||||
k =-0.1250 0.6240 0.1250 band energies (ev):
|
||||
|
||||
-5.4873 0.8318 2.9848 3.3380
|
||||
|
||||
k =-0.1250 0.6250 0.1240 band energies (ev):
|
||||
|
||||
-5.4845 0.8286 2.9821 3.3349
|
||||
|
||||
k = 0.6250-0.1250 0.8750 band energies (ev):
|
||||
|
||||
-4.7239 -0.1497 1.6753 2.7187
|
||||
|
||||
k = 0.6260-0.1250 0.8750 band energies (ev):
|
||||
|
||||
-4.7240 -0.1500 1.6765 2.7199
|
||||
|
||||
k = 0.6250-0.1240 0.8750 band energies (ev):
|
||||
|
||||
-4.7226 -0.1501 1.6732 2.7168
|
||||
|
||||
k = 0.6250-0.1250 0.8760 band energies (ev):
|
||||
|
||||
-4.7235 -0.1493 1.6765 2.7146
|
||||
|
||||
k = 0.6240-0.1250 0.8750 band energies (ev):
|
||||
|
||||
-4.7238 -0.1494 1.6740 2.7175
|
||||
|
||||
k = 0.6250-0.1260 0.8750 band energies (ev):
|
||||
|
||||
-4.7252 -0.1493 1.6773 2.7205
|
||||
|
||||
k = 0.6250-0.1250 0.8740 band energies (ev):
|
||||
|
||||
-4.7243 -0.1501 1.6741 2.7227
|
||||
|
||||
k = 0.3750 0.1250 0.6250 band energies (ev):
|
||||
|
||||
-5.2651 0.1959 2.3927 3.5960
|
||||
|
||||
k = 0.3760 0.1250 0.6250 band energies (ev):
|
||||
|
||||
-5.2638 0.1935 2.3897 3.5971
|
||||
|
||||
k = 0.3750 0.1260 0.6250 band energies (ev):
|
||||
|
||||
-5.2649 0.1929 2.3964 3.5966
|
||||
|
||||
k = 0.3750 0.1250 0.6260 band energies (ev):
|
||||
|
||||
-5.2625 0.1935 2.3894 3.5914
|
||||
|
||||
k = 0.3740 0.1250 0.6250 band energies (ev):
|
||||
|
||||
-5.2664 0.1982 2.3956 3.5948
|
||||
|
||||
k = 0.3750 0.1240 0.6250 band energies (ev):
|
||||
|
||||
-5.2653 0.1988 2.3889 3.5953
|
||||
|
||||
k = 0.3750 0.1250 0.6240 band energies (ev):
|
||||
|
||||
-5.2677 0.1982 2.3960 3.6005
|
||||
|
||||
k =-0.1250-0.8750 0.1250 band energies (ev):
|
||||
|
||||
-4.7817 -0.2455 2.2803 2.9207
|
||||
|
||||
k =-0.1240-0.8750 0.1250 band energies (ev):
|
||||
|
||||
-4.7818 -0.2458 2.2836 2.9199
|
||||
|
||||
k =-0.1250-0.8740 0.1250 band energies (ev):
|
||||
|
||||
-4.7837 -0.2428 2.2818 2.9215
|
||||
|
||||
k =-0.1250-0.8750 0.1260 band energies (ev):
|
||||
|
||||
-4.7816 -0.2452 2.2771 2.9214
|
||||
|
||||
k =-0.1260-0.8750 0.1250 band energies (ev):
|
||||
|
||||
-4.7816 -0.2452 2.2771 2.9214
|
||||
|
||||
k =-0.1250-0.8760 0.1250 band energies (ev):
|
||||
|
||||
-4.7798 -0.2481 2.2789 2.9198
|
||||
|
||||
k =-0.1250-0.8750 0.1240 band energies (ev):
|
||||
|
||||
-4.7818 -0.2458 2.2836 2.9199
|
||||
|
||||
k =-0.3750 0.3750 0.3750 band energies (ev):
|
||||
|
||||
-5.5855 0.0197 4.2392 4.2392
|
||||
|
||||
k =-0.3740 0.3750 0.3750 band energies (ev):
|
||||
|
||||
-5.5870 0.0231 4.2388 4.2406
|
||||
|
||||
k =-0.3750 0.3760 0.3750 band energies (ev):
|
||||
|
||||
-5.5840 0.0163 4.2379 4.2396
|
||||
|
||||
k =-0.3750 0.3750 0.3760 band energies (ev):
|
||||
|
||||
-5.5840 0.0163 4.2379 4.2396
|
||||
|
||||
k =-0.3760 0.3750 0.3750 band energies (ev):
|
||||
|
||||
-5.5840 0.0163 4.2379 4.2396
|
||||
|
||||
k =-0.3750 0.3740 0.3750 band energies (ev):
|
||||
|
||||
-5.5870 0.0231 4.2388 4.2406
|
||||
|
||||
k =-0.3750 0.3750 0.3740 band energies (ev):
|
||||
|
||||
-5.5870 0.0231 4.2388 4.2406
|
||||
|
||||
k = 0.3750-0.3750 1.1250 band energies (ev):
|
||||
|
||||
-4.9465 -0.1900 1.7578 3.6104
|
||||
|
||||
k = 0.3760-0.3750 1.1250 band energies (ev):
|
||||
|
||||
-4.9476 -0.1895 1.7595 3.6123
|
||||
|
||||
k = 0.3750-0.3740 1.1250 band energies (ev):
|
||||
|
||||
-4.9453 -0.1905 1.7560 3.6086
|
||||
|
||||
k = 0.3750-0.3750 1.1260 band energies (ev):
|
||||
|
||||
-4.9470 -0.1922 1.7626 3.6110
|
||||
|
||||
k = 0.3740-0.3750 1.1250 band energies (ev):
|
||||
|
||||
-4.9453 -0.1905 1.7560 3.6086
|
||||
|
||||
k = 0.3750-0.3760 1.1250 band energies (ev):
|
||||
|
||||
-4.9476 -0.1895 1.7595 3.6123
|
||||
|
||||
k = 0.3750-0.3750 1.1240 band energies (ev):
|
||||
|
||||
-4.9459 -0.1879 1.7530 3.6099
|
||||
|
||||
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
|
||||
|
||||
Writing file alas.save for program phonon
|
||||
|
||||
PWSCF : 1.90s CPU time
|
||||
|
||||
init_run : 0.46s CPU
|
||||
electrons : 1.33s CPU
|
||||
forces : 0.02s CPU
|
||||
|
||||
electrons : 1.33s CPU
|
||||
c_bands : 1.33s CPU
|
||||
sum_band : 0.06s CPU
|
||||
v_of_rho : 0.00s CPU
|
||||
|
||||
c_bands : 1.33s CPU
|
||||
init_us_2 : 0.03s CPU ( 280 calls, 0.000 s avg)
|
||||
cegterg : 1.31s CPU ( 70 calls, 0.019 s avg)
|
||||
|
||||
sum_band : 0.06s CPU
|
||||
|
||||
wfcrot : 0.32s CPU ( 70 calls, 0.005 s avg)
|
||||
cegterg : 1.31s CPU ( 70 calls, 0.019 s avg)
|
||||
h_psi : 1.16s CPU ( 840 calls, 0.001 s avg)
|
||||
g_psi : 0.02s CPU ( 700 calls, 0.000 s avg)
|
||||
overlap : 0.04s CPU ( 700 calls, 0.000 s avg)
|
||||
cdiaghg : 0.25s CPU ( 770 calls, 0.000 s avg)
|
||||
update : 0.11s CPU ( 700 calls, 0.000 s avg)
|
||||
last : 0.02s CPU ( 231 calls, 0.000 s avg)
|
||||
|
||||
h_psi : 1.16s CPU ( 840 calls, 0.001 s avg)
|
||||
init : 0.00s CPU ( 840 calls, 0.000 s avg)
|
||||
firstfft : 0.53s CPU ( 3703 calls, 0.000 s avg)
|
||||
secondfft : 0.48s CPU ( 3703 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.04s CPU ( 840 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.04s CPU ( 910 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 5 calls, 0.000 s avg)
|
||||
cft3s : 0.94s CPU ( 7686 calls, 0.000 s avg)
|
||||
davcio : 0.02s CPU ( 350 calls, 0.000 s avg)
|
||||
|
||||
|
|
@ -0,0 +1,456 @@
|
|||
|
||||
Program PHONON v.2.1cvs starts ...
|
||||
Today is 29Jul2005 at 18:20:40
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Reading file alas.save ... only dimensions
|
||||
read complete
|
||||
|
||||
Reading file alas.save ... all except wavefuctions
|
||||
read complete
|
||||
|
||||
nbndx = 4 nbnd = 4 natomwfc = 13 npwx = 165
|
||||
nelec = 8.00 nkb = 8 ngl = 39
|
||||
WRITING PATTERNS TO FILE alas.drho.pat
|
||||
|
||||
phonons of AlAs at Gamma
|
||||
|
||||
crystal is
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 10.5750 a.u.
|
||||
unit-cell volume = 295.6522 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 2
|
||||
kinetic-energy cut-off = 10.0000 Ry
|
||||
charge density cut-off = 40.0000 Ry
|
||||
convergence threshold = 1.0E-12
|
||||
beta = 0.7000
|
||||
number of iterations used = 4
|
||||
|
||||
celldm(1)= 10.57500 celldm(2)= 0.00000 celldm(3)= 0.00000
|
||||
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.5000 0.0000 0.5000 )
|
||||
a(2) = ( 0.0000 0.5000 0.5000 )
|
||||
a(3) = ( -0.5000 0.5000 0.0000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.0000 -1.0000 1.0000 )
|
||||
b(2) = ( 1.0000 1.0000 1.0000 )
|
||||
b(3) = ( -1.0000 1.0000 -1.0000 )
|
||||
|
||||
|
||||
Atoms inside the unit cell:
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom mass positions (a_0 units)
|
||||
1 Al 69.7200 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
2 As 26.9800 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
||||
|
||||
Computing dynamical matrix for
|
||||
q = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
25 Sym.Ops. (with q -> -q+G )
|
||||
|
||||
|
||||
G cutoff = 113.3081 ( 1243 G-vectors) FFT grid: ( 16, 16, 16)
|
||||
number of k points= 10
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
|
||||
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
|
||||
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
|
||||
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
|
||||
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
|
||||
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
|
||||
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
|
||||
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
|
||||
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
|
||||
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
|
||||
|
||||
pseudo 1 is Al zval = 3.0 lmax= 1 lloc= 0
|
||||
(in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000)
|
||||
|
||||
pseudo 2 is As zval = 5.0 lmax= 1 lloc= 0
|
||||
(in numerical form: 525 grid points, xmin = 0.00, dx = 0.0000)
|
||||
|
||||
|
||||
Atomic displacements:
|
||||
There are 2 irreducible representations
|
||||
|
||||
Representation 1 3 modes - To be done
|
||||
|
||||
Representation 2 3 modes - To be done
|
||||
PHONON : 0.11s CPU time
|
||||
|
||||
|
||||
Alpha used in Ewald sum = 0.4000
|
||||
|
||||
Electric Fields Calculation
|
||||
|
||||
iter # 1 total cpu time : 1.4 secs av.it.: 6.0
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-05
|
||||
|
||||
iter # 2 total cpu time : 2.0 secs av.it.: 9.6
|
||||
thresh= 0.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-06
|
||||
|
||||
iter # 3 total cpu time : 2.5 secs av.it.: 9.3
|
||||
thresh= 0.336E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.715E-09
|
||||
|
||||
iter # 4 total cpu time : 2.8 secs av.it.: 9.4
|
||||
thresh= 0.267E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.312E-11
|
||||
|
||||
iter # 5 total cpu time : 3.4 secs av.it.: 8.9
|
||||
thresh= 0.177E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.645E-13
|
||||
|
||||
End of electric fields calculation
|
||||
|
||||
Dielectric constant in cartesian axis
|
||||
|
||||
( 8.812677610 0.000000000 0.000000000 )
|
||||
( 0.000000000 8.812677610 0.000000000 )
|
||||
( 0.000000000 0.000000000 8.812677610 )
|
||||
|
||||
Effective charges E-U in cartesian axis
|
||||
|
||||
atom 1
|
||||
( 2.14274 0.00000 0.00000 )
|
||||
( 0.00000 2.14274 0.00000 )
|
||||
( 0.00000 0.00000 2.14274 )
|
||||
atom 2
|
||||
( -2.14417 0.00000 0.00000 )
|
||||
( 0.00000 -2.14417 0.00000 )
|
||||
( 0.00000 0.00000 -2.14417 )
|
||||
|
||||
Calling punch_plot_e
|
||||
Writing on file alas.drho
|
||||
|
||||
Computing Pc [DH,Drho] |psi>
|
||||
|
||||
Derivative coefficient: 0.001000
|
||||
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000)
|
||||
|
||||
Non-scf u_k: 1 ,thr. = 1.00E-12, avg iteration # = 24.0
|
||||
Non-scf Du_k: 1 ,thr. = 1.00E-12, avg iteration # = 25.9
|
||||
|
||||
k( 2) = ( -0.3750000 0.3750000 -0.1250000)
|
||||
|
||||
Non-scf u_k: 2 ,thr. = 1.00E-12, avg iteration # = 11.8
|
||||
Non-scf Du_k: 2 ,thr. = 1.00E-12, avg iteration # = 20.2
|
||||
|
||||
k( 3) = ( 0.3750000 -0.3750000 0.6250000)
|
||||
|
||||
Non-scf u_k: 3 ,thr. = 1.00E-12, avg iteration # = 14.5
|
||||
Non-scf Du_k: 3 ,thr. = 1.00E-12, avg iteration # = 21.4
|
||||
|
||||
k( 4) = ( 0.1250000 -0.1250000 0.3750000)
|
||||
|
||||
Non-scf u_k: 4 ,thr. = 1.00E-12, avg iteration # = 16.5
|
||||
Non-scf Du_k: 4 ,thr. = 1.00E-12, avg iteration # = 22.4
|
||||
|
||||
k( 5) = ( -0.1250000 0.6250000 0.1250000)
|
||||
|
||||
Non-scf u_k: 5 ,thr. = 1.00E-12, avg iteration # = 15.2
|
||||
Non-scf Du_k: 5 ,thr. = 1.00E-12, avg iteration # = 21.7
|
||||
|
||||
k( 6) = ( 0.6250000 -0.1250000 0.8750000)
|
||||
|
||||
Non-scf u_k: 6 ,thr. = 1.00E-12, avg iteration # = 12.7
|
||||
Non-scf Du_k: 6 ,thr. = 1.00E-12, avg iteration # = 19.0
|
||||
|
||||
k( 7) = ( 0.3750000 0.1250000 0.6250000)
|
||||
|
||||
Non-scf u_k: 7 ,thr. = 1.00E-12, avg iteration # = 13.3
|
||||
Non-scf Du_k: 7 ,thr. = 1.00E-12, avg iteration # = 19.8
|
||||
|
||||
k( 8) = ( -0.1250000 -0.8750000 0.1250000)
|
||||
|
||||
Non-scf u_k: 8 ,thr. = 1.00E-12, avg iteration # = 12.1
|
||||
Non-scf Du_k: 8 ,thr. = 1.00E-12, avg iteration # = 18.8
|
||||
|
||||
k( 9) = ( -0.3750000 0.3750000 0.3750000)
|
||||
|
||||
Non-scf u_k: 9 ,thr. = 1.00E-12, avg iteration # = 19.9
|
||||
Non-scf Du_k: 9 ,thr. = 1.00E-12, avg iteration # = 23.8
|
||||
|
||||
k( 10) = ( 0.3750000 -0.3750000 1.1250000)
|
||||
|
||||
Non-scf u_k: 10 ,thr. = 1.00E-12, avg iteration # = 12.3
|
||||
Non-scf Du_k: 10 ,thr. = 1.00E-12, avg iteration # = 18.8
|
||||
|
||||
Dielectric constant from finite-differences
|
||||
|
||||
( 8.812485115 0.000000000 0.000000000 )
|
||||
( 0.000000000 8.812485115 0.000000000 )
|
||||
( 0.000000000 0.000000000 8.812485115 )
|
||||
|
||||
Electro-optic tensor is defined as
|
||||
the derivative of the dielectric tensor
|
||||
with respect to one electric field
|
||||
units are Rydberg a.u.
|
||||
|
||||
to obtain the static chi^2 multiply by 1/2
|
||||
|
||||
to convert to pm/Volt multiply per 2.7502
|
||||
|
||||
|
||||
Electro-optic tensor in cartesian axis:
|
||||
|
||||
( 0.000000000 0.000000000 0.000000000 )
|
||||
( 0.000000000 0.000000000 40.478778873 )
|
||||
( 0.000000000 40.478778873 0.000000000 )
|
||||
|
||||
( 0.000000000 0.000000000 40.478778873 )
|
||||
( 0.000000000 0.000000000 0.000000000 )
|
||||
( 40.478778873 0.000000000 0.000000000 )
|
||||
|
||||
( 0.000000000 40.478778873 0.000000000 )
|
||||
( 40.478778873 0.000000000 0.000000000 )
|
||||
( 0.000000000 0.000000000 0.000000000 )
|
||||
|
||||
|
||||
Computing Second order response
|
||||
|
||||
|
||||
iter # 1 av.it.: 8.9
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-04
|
||||
|
||||
|
||||
iter # 2 av.it.: 10.1
|
||||
thresh= 0.455E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.163E-05
|
||||
|
||||
|
||||
iter # 3 av.it.: 9.8
|
||||
thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.639E-07
|
||||
|
||||
|
||||
iter # 4 av.it.: 9.8
|
||||
thresh= 0.253E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E-08
|
||||
|
||||
|
||||
iter # 5 av.it.: 9.8
|
||||
thresh= 0.451E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.383E-10
|
||||
|
||||
|
||||
iter # 6 av.it.: 9.9
|
||||
thresh= 0.619E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.855E-12
|
||||
|
||||
Raman tensor (au^-1) in cartesian axis
|
||||
|
||||
atom 1
|
||||
( 0.000000000 0.000000000 0.000000000 )
|
||||
( 0.000000000 0.000000000 -0.784693842 )
|
||||
( 0.000000000 -0.784693842 0.000000000 )
|
||||
|
||||
( 0.000000000 0.000000000 -0.784693842 )
|
||||
( 0.000000000 0.000000000 0.000000000 )
|
||||
( -0.784693842 0.000000000 0.000000000 )
|
||||
|
||||
( 0.000000000 -0.784693842 0.000000000 )
|
||||
( -0.784693842 0.000000000 0.000000000 )
|
||||
( 0.000000000 0.000000000 0.000000000 )
|
||||
|
||||
atom 2
|
||||
( 0.000000000 0.000000000 0.000000000 )
|
||||
( 0.000000000 0.000000000 0.789254479 )
|
||||
( 0.000000000 0.789254479 0.000000000 )
|
||||
|
||||
( 0.000000000 0.000000000 0.789254479 )
|
||||
( 0.000000000 0.000000000 0.000000000 )
|
||||
( 0.789254479 0.000000000 0.000000000 )
|
||||
|
||||
( 0.000000000 0.789254479 0.000000000 )
|
||||
( 0.789254479 0.000000000 0.000000000 )
|
||||
( 0.000000000 0.000000000 0.000000000 )
|
||||
|
||||
|
||||
Raman tensor (A^2)
|
||||
|
||||
atom # 1 pol. 1
|
||||
-0.109336223475E-14 -0.369533577599E-15 -0.361914328576E-15
|
||||
-0.110098148377E-14 -0.109336223475E-14 -0.516979611376E+01
|
||||
0.552395554142E-15 -0.516979611376E+01 -0.179052352032E-15
|
||||
atom # 1 pol. 2
|
||||
0.109336223475E-14 0.183242938995E-14 -0.516979611376E+01
|
||||
0.369533577599E-15 0.361914328576E-15 -0.109336223475E-14
|
||||
-0.516979611376E+01 0.369533577599E-15 -0.369533577599E-15
|
||||
atom # 1 pol. 3
|
||||
-0.237339607056E-14 -0.516979611376E+01 -0.179052352032E-15
|
||||
-0.516979611376E+01 0.128384346032E-14 -0.552395554142E-15
|
||||
-0.179052352032E-15 -0.552395554142E-15 0.552395554142E-15
|
||||
atom # 2 pol. 1
|
||||
0.145527656333E-14 0.739067155197E-15 0.145527656333E-14
|
||||
0.128765308483E-14 0.127241458678E-14 0.519984294354E+01
|
||||
0.127241458678E-14 0.519984294354E+01 0.127241458678E-14
|
||||
atom # 2 pol. 2
|
||||
0.190481225566E-15 -0.190481225566E-15 0.519984294354E+01
|
||||
-0.190481225566E-15 0.190481225566E-15 -0.190481225566E-15
|
||||
0.519984294354E+01 -0.190481225566E-15 0.190481225566E-15
|
||||
atom # 2 pol. 3
|
||||
-0.190481225566E-15 0.519984294354E+01 -0.190481225566E-15
|
||||
0.519984294354E+01 -0.190481225566E-15 0.190481225566E-15
|
||||
-0.190481225566E-15 -0.540966680608E-15 -0.921929131741E-15
|
||||
|
||||
|
||||
Representation # 1 modes # 1 2 3
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 27.1 secs av.it.: 4.8
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.542E-07
|
||||
|
||||
iter # 2 total cpu time : 27.7 secs av.it.: 9.3
|
||||
thresh= 0.233E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.464E-09
|
||||
|
||||
iter # 3 total cpu time : 28.3 secs av.it.: 9.2
|
||||
thresh= 0.215E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.387E-10
|
||||
|
||||
iter # 4 total cpu time : 28.9 secs av.it.: 8.9
|
||||
thresh= 0.622E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.225E-11
|
||||
|
||||
iter # 5 total cpu time : 29.5 secs av.it.: 9.3
|
||||
thresh= 0.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.845E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
|
||||
Representation # 2 modes # 4 5 6
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 30.0 secs av.it.: 5.7
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-06
|
||||
|
||||
iter # 2 total cpu time : 30.6 secs av.it.: 9.5
|
||||
thresh= 0.937E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.429E-07
|
||||
|
||||
iter # 3 total cpu time : 31.3 secs av.it.: 9.3
|
||||
thresh= 0.207E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-10
|
||||
|
||||
iter # 4 total cpu time : 31.9 secs av.it.: 9.5
|
||||
thresh= 0.714E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E-11
|
||||
|
||||
iter # 5 total cpu time : 32.5 secs av.it.: 9.3
|
||||
thresh= 0.108E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-13
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
Number of q in the star = 1
|
||||
List of q in the star:
|
||||
1 0.000000000 0.000000000 0.000000000
|
||||
|
||||
Dielectric constant in cartesian axis
|
||||
|
||||
( 8.81249 0.00000 0.00000 )
|
||||
( 0.00000 8.81249 0.00000 )
|
||||
( 0.00000 0.00000 8.81249 )
|
||||
|
||||
Effective charges E-U in cartesian axis
|
||||
|
||||
atom 1
|
||||
( 2.14274 0.00000 0.00000 )
|
||||
( 0.00000 2.14274 0.00000 )
|
||||
( 0.00000 0.00000 2.14274 )
|
||||
atom 2
|
||||
( -2.14417 0.00000 0.00000 )
|
||||
( 0.00000 -2.14417 0.00000 )
|
||||
( 0.00000 0.00000 -2.14417 )
|
||||
|
||||
Diagonalizing the dynamical matrix
|
||||
|
||||
q = ( 0.000000000 0.000000000 0.000000000 )
|
||||
|
||||
**************************************************************************
|
||||
omega( 1) = 0.076337 [THz] = 2.546361 [cm-1]
|
||||
omega( 2) = 0.076337 [THz] = 2.546361 [cm-1]
|
||||
omega( 3) = 0.076337 [THz] = 2.546361 [cm-1]
|
||||
omega( 4) = 10.685499 [THz] = 356.432249 [cm-1]
|
||||
omega( 5) = 10.685499 [THz] = 356.432249 [cm-1]
|
||||
omega( 6) = 10.685499 [THz] = 356.432249 [cm-1]
|
||||
**************************************************************************
|
||||
|
||||
Calling punch_plot_ph
|
||||
Writing on file alas.drho
|
||||
|
||||
PHONON : 32.66s CPU time
|
||||
|
||||
INITIALIZATION:
|
||||
phq_setup : 0.00s CPU
|
||||
phq_init : 0.09s CPU
|
||||
|
||||
phq_init : 0.09s CPU
|
||||
init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg)
|
||||
init_us_1 : 0.04s CPU
|
||||
|
||||
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
|
||||
solve_e : 3.26s CPU
|
||||
dielec : 0.00s CPU
|
||||
zstar_eu : 0.12s CPU
|
||||
|
||||
RAMAN COEFFICIENTS, THIRD-ORDER CHI:
|
||||
dhdrhopsi : 13.87s CPU
|
||||
el_opt : 0.01s CPU
|
||||
dvpsi_e2 : 0.41s CPU
|
||||
solve_e2 : 8.22s CPU
|
||||
|
||||
DYNAMICAL MATRIX:
|
||||
dynmat0 : 0.01s CPU
|
||||
phqscf : 5.93s CPU
|
||||
dynmatrix : 0.01s CPU
|
||||
|
||||
phqscf : 5.93s CPU
|
||||
solve_linter : 5.91s CPU ( 2 calls, 2.955 s avg)
|
||||
drhodv : 0.02s CPU ( 2 calls, 0.010 s avg)
|
||||
|
||||
dynmat0 : 0.01s CPU
|
||||
dynmat_us : 0.01s CPU
|
||||
d2ionq : 0.00s CPU
|
||||
|
||||
dynmat_us : 0.01s CPU
|
||||
|
||||
phqscf : 5.93s CPU
|
||||
solve_linter : 5.91s CPU ( 2 calls, 2.955 s avg)
|
||||
|
||||
solve_linter : 5.91s CPU ( 2 calls, 2.955 s avg)
|
||||
dvqpsi_us : 0.83s CPU ( 360 calls, 0.002 s avg)
|
||||
ortho : 0.00s CPU ( 300 calls, 0.000 s avg)
|
||||
cgsolve : 24.21s CPU ( 1200 calls, 0.020 s avg)
|
||||
incdrhoscf : 1.45s CPU ( 810 calls, 0.002 s avg)
|
||||
vpsifft : 0.43s CPU ( 240 calls, 0.002 s avg)
|
||||
dv_of_drho : 0.15s CPU ( 90 calls, 0.002 s avg)
|
||||
mix_pot : 0.17s CPU ( 21 calls, 0.008 s avg)
|
||||
symdvscf : 0.46s CPU ( 12 calls, 0.038 s avg)
|
||||
|
||||
dvqpsi_us : 0.83s CPU ( 360 calls, 0.002 s avg)
|
||||
dvqpsi_us_on : 0.09s CPU ( 360 calls, 0.000 s avg)
|
||||
|
||||
cgsolve : 24.21s CPU ( 1200 calls, 0.020 s avg)
|
||||
ch_psi : 23.27s CPU ( 17026 calls, 0.001 s avg)
|
||||
|
||||
ch_psi : 23.27s CPU ( 17026 calls, 0.001 s avg)
|
||||
h_psiq : 21.30s CPU ( 17026 calls, 0.001 s avg)
|
||||
last : 1.74s CPU ( 17026 calls, 0.000 s avg)
|
||||
|
||||
h_psiq : 21.30s CPU ( 17026 calls, 0.001 s avg)
|
||||
firstfft : 9.95s CPU ( 65804 calls, 0.000 s avg)
|
||||
secondfft : 9.48s CPU ( 65804 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.75s CPU ( 20654 calls, 0.000 s avg)
|
||||
|
||||
incdrhoscf : 1.45s CPU ( 810 calls, 0.002 s avg)
|
||||
|
||||
|
||||
General routines
|
||||
ccalbec : 1.20s CPU ( 43198 calls, 0.000 s avg)
|
||||
cft3 : 0.13s CPU ( 272 calls, 0.000 s avg)
|
||||
cft3s : 21.05s CPU ( 149580 calls, 0.000 s avg)
|
||||
davcio : 0.38s CPU ( 4039 calls, 0.000 s avg)
|
||||
write_rec : 0.01s CPU ( 10 calls, 0.001 s avg)
|
||||
|
||||
|
|
@ -1,21 +0,0 @@
|
|||
Raman tensor
|
||||
1
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 5.45758383092E+00
|
||||
0.00000000000E+00 5.45758383092E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 5.45758383092E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
5.45758383092E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 5.45758383092E+00 0.00000000000E+00
|
||||
5.45758383092E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
2
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 -5.32185578444E+00
|
||||
0.00000000000E+00 -5.32185578444E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 -5.32185578444E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
-5.32185578444E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 -5.32185578444E+00 0.00000000000E+00
|
||||
-5.32185578444E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
|
|
@ -1,236 +0,0 @@
|
|||
|
||||
Program RAMAN v.2.1cvs starts ...
|
||||
Today is 28Jul2005 at 17:35:12
|
||||
|
||||
|
||||
**********************************************
|
||||
* Calculation of the Raman tensor by using *
|
||||
* the 2n+1 theorem *
|
||||
**********************************************
|
||||
|
||||
Reading file alas.save ... only dimensions
|
||||
read complete
|
||||
|
||||
Reading file alas.save ... all except wavefuctions
|
||||
read complete
|
||||
|
||||
nbndx = 4 nbnd = 4 natomwfc = 13 npwx = 165
|
||||
nelec = 8.00 nkb = 8 ngl = 39
|
||||
WRITING PATTERNS TO FILE alas.drho.pat
|
||||
|
||||
phonons of AlAs at Gamma
|
||||
|
||||
crystal is
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 10.5750 a.u.
|
||||
unit-cell volume = 295.6522 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 2
|
||||
kinetic-energy cut-off = 10.0000 Ry
|
||||
charge density cut-off = 40.0000 Ry
|
||||
convergence threshold = 1.0E-12
|
||||
beta = 0.7000
|
||||
number of iterations used = 4
|
||||
|
||||
celldm(1)= 10.57500 celldm(2)= 0.00000 celldm(3)= 0.00000
|
||||
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.5000 0.0000 0.5000 )
|
||||
a(2) = ( 0.0000 0.5000 0.5000 )
|
||||
a(3) = ( -0.5000 0.5000 0.0000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.0000 -1.0000 1.0000 )
|
||||
b(2) = ( 1.0000 1.0000 1.0000 )
|
||||
b(3) = ( -1.0000 1.0000 -1.0000 )
|
||||
|
||||
|
||||
Atoms inside the unit cell:
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom mass positions (a_0 units)
|
||||
1 Al 69.7200 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
2 As 26.9800 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
||||
|
||||
Computing dynamical matrix for
|
||||
q = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
25 Sym.Ops. (with q -> -q+G )
|
||||
|
||||
|
||||
G cutoff = 113.3081 ( 1243 G-vectors) FFT grid: ( 16, 16, 16)
|
||||
number of k points= 70
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
|
||||
k( 2) = ( -0.1240000 0.1250000 0.1250000), wk = 0.0000000
|
||||
k( 3) = ( -0.1250000 0.1260000 0.1250000), wk = 0.0000000
|
||||
k( 4) = ( -0.1250000 0.1250000 0.1260000), wk = 0.0000000
|
||||
k( 5) = ( -0.1260000 0.1250000 0.1250000), wk = 0.0000000
|
||||
k( 6) = ( -0.1250000 0.1240000 0.1250000), wk = 0.0000000
|
||||
k( 7) = ( -0.1250000 0.1250000 0.1240000), wk = 0.0000000
|
||||
k( 8) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
|
||||
k( 9) = ( -0.3740000 0.3750000 -0.1250000), wk = 0.0000000
|
||||
k( 10) = ( -0.3750000 0.3760000 -0.1250000), wk = 0.0000000
|
||||
k( 11) = ( -0.3750000 0.3750000 -0.1240000), wk = 0.0000000
|
||||
k( 12) = ( -0.3760000 0.3750000 -0.1250000), wk = 0.0000000
|
||||
k( 13) = ( -0.3750000 0.3740000 -0.1250000), wk = 0.0000000
|
||||
k( 14) = ( -0.3750000 0.3750000 -0.1260000), wk = 0.0000000
|
||||
k( 15) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
|
||||
k( 16) = ( 0.3760000 -0.3750000 0.6250000), wk = 0.0000000
|
||||
k( 17) = ( 0.3750000 -0.3740000 0.6250000), wk = 0.0000000
|
||||
k( 18) = ( 0.3750000 -0.3750000 0.6260000), wk = 0.0000000
|
||||
k( 19) = ( 0.3740000 -0.3750000 0.6250000), wk = 0.0000000
|
||||
k( 20) = ( 0.3750000 -0.3760000 0.6250000), wk = 0.0000000
|
||||
k( 21) = ( 0.3750000 -0.3750000 0.6240000), wk = 0.0000000
|
||||
k( 22) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
|
||||
k( 23) = ( 0.1260000 -0.1250000 0.3750000), wk = 0.0000000
|
||||
k( 24) = ( 0.1250000 -0.1240000 0.3750000), wk = 0.0000000
|
||||
k( 25) = ( 0.1250000 -0.1250000 0.3760000), wk = 0.0000000
|
||||
k( 26) = ( 0.1240000 -0.1250000 0.3750000), wk = 0.0000000
|
||||
k( 27) = ( 0.1250000 -0.1260000 0.3750000), wk = 0.0000000
|
||||
k( 28) = ( 0.1250000 -0.1250000 0.3740000), wk = 0.0000000
|
||||
k( 29) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
|
||||
k( 30) = ( -0.1240000 0.6250000 0.1250000), wk = 0.0000000
|
||||
k( 31) = ( -0.1250000 0.6260000 0.1250000), wk = 0.0000000
|
||||
k( 32) = ( -0.1250000 0.6250000 0.1260000), wk = 0.0000000
|
||||
k( 33) = ( -0.1260000 0.6250000 0.1250000), wk = 0.0000000
|
||||
k( 34) = ( -0.1250000 0.6240000 0.1250000), wk = 0.0000000
|
||||
k( 35) = ( -0.1250000 0.6250000 0.1240000), wk = 0.0000000
|
||||
k( 36) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
|
||||
k( 37) = ( 0.6260000 -0.1250000 0.8750000), wk = 0.0000000
|
||||
k( 38) = ( 0.6250000 -0.1240000 0.8750000), wk = 0.0000000
|
||||
k( 39) = ( 0.6250000 -0.1250000 0.8760000), wk = 0.0000000
|
||||
k( 40) = ( 0.6240000 -0.1250000 0.8750000), wk = 0.0000000
|
||||
k( 41) = ( 0.6250000 -0.1260000 0.8750000), wk = 0.0000000
|
||||
k( 42) = ( 0.6250000 -0.1250000 0.8740000), wk = 0.0000000
|
||||
k( 43) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
|
||||
k( 44) = ( 0.3760000 0.1250000 0.6250000), wk = 0.0000000
|
||||
k( 45) = ( 0.3750000 0.1260000 0.6250000), wk = 0.0000000
|
||||
k( 46) = ( 0.3750000 0.1250000 0.6260000), wk = 0.0000000
|
||||
k( 47) = ( 0.3740000 0.1250000 0.6250000), wk = 0.0000000
|
||||
k( 48) = ( 0.3750000 0.1240000 0.6250000), wk = 0.0000000
|
||||
k( 49) = ( 0.3750000 0.1250000 0.6240000), wk = 0.0000000
|
||||
k( 50) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
|
||||
k( 51) = ( -0.1240000 -0.8750000 0.1250000), wk = 0.0000000
|
||||
k( 52) = ( -0.1250000 -0.8740000 0.1250000), wk = 0.0000000
|
||||
k( 53) = ( -0.1250000 -0.8750000 0.1260000), wk = 0.0000000
|
||||
k( 54) = ( -0.1260000 -0.8750000 0.1250000), wk = 0.0000000
|
||||
k( 55) = ( -0.1250000 -0.8760000 0.1250000), wk = 0.0000000
|
||||
k( 56) = ( -0.1250000 -0.8750000 0.1240000), wk = 0.0000000
|
||||
k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
|
||||
k( 58) = ( -0.3740000 0.3750000 0.3750000), wk = 0.0000000
|
||||
k( 59) = ( -0.3750000 0.3760000 0.3750000), wk = 0.0000000
|
||||
k( 60) = ( -0.3750000 0.3750000 0.3760000), wk = 0.0000000
|
||||
k( 61) = ( -0.3760000 0.3750000 0.3750000), wk = 0.0000000
|
||||
k( 62) = ( -0.3750000 0.3740000 0.3750000), wk = 0.0000000
|
||||
k( 63) = ( -0.3750000 0.3750000 0.3740000), wk = 0.0000000
|
||||
k( 64) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
|
||||
k( 65) = ( 0.3760000 -0.3750000 1.1250000), wk = 0.0000000
|
||||
k( 66) = ( 0.3750000 -0.3740000 1.1250000), wk = 0.0000000
|
||||
k( 67) = ( 0.3750000 -0.3750000 1.1260000), wk = 0.0000000
|
||||
k( 68) = ( 0.3740000 -0.3750000 1.1250000), wk = 0.0000000
|
||||
k( 69) = ( 0.3750000 -0.3760000 1.1250000), wk = 0.0000000
|
||||
k( 70) = ( 0.3750000 -0.3750000 1.1240000), wk = 0.0000000
|
||||
|
||||
pseudo 1 is Al zval = 3.0 lmax= 1 lloc= 0
|
||||
(in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000)
|
||||
|
||||
pseudo 2 is As zval = 5.0 lmax= 1 lloc= 0
|
||||
(in numerical form: 525 grid points, xmin = 0.00, dx = 0.0000)
|
||||
|
||||
|
||||
Atomic displacements:
|
||||
There are 2 irreducible representations
|
||||
|
||||
Representation 1 3 modes - To be done
|
||||
|
||||
Representation 2 3 modes - To be done
|
||||
|
||||
|
||||
The vectors for the finite differences are:
|
||||
in cartesian axes:
|
||||
0.0010000 0.0000000 0.0000000 500000.000
|
||||
0.0000000 0.0010000 0.0000000 500000.000
|
||||
0.0000000 0.0000000 0.0010000 500000.000
|
||||
-0.0010000 0.0000000 0.0000000 500000.000
|
||||
0.0000000 -0.0010000 0.0000000 500000.000
|
||||
0.0000000 0.0000000 -0.0010000 500000.000
|
||||
in crystal axes:
|
||||
-0.0005000 0.0000000 -0.0005000 500000.000
|
||||
0.0000000 0.0005000 0.0005000 500000.000
|
||||
0.0005000 0.0005000 0.0000000 500000.000
|
||||
0.0005000 0.0000000 0.0005000 500000.000
|
||||
0.0000000 -0.0005000 -0.0005000 500000.000
|
||||
-0.0005000 -0.0005000 0.0000000 500000.000
|
||||
RAMAN : 0.13s CPU time
|
||||
|
||||
|
||||
Computing electric fields
|
||||
|
||||
Non scf calculation
|
||||
for all points, including k+b
|
||||
|
||||
Finished non-scf calculation
|
||||
|
||||
Calculation of the non-linear susceptibility
|
||||
|
||||
Computing atomic displacement perturbation
|
||||
Non scf calculation
|
||||
and calculation of the Raman tensor for each mode
|
||||
for all points, including k+b
|
||||
|
||||
|
||||
Representation # 1 modes # 1 2 3
|
||||
|
||||
|
||||
Representation # 2 modes # 4 5 6
|
||||
|
||||
The part without the appearance of the position operator
|
||||
will be written to file alas.ram.no_r
|
||||
|
||||
The part with just the atomic position perturbed wavefunctions
|
||||
on the enlarged mesh
|
||||
will be written to file alas.ram.atom
|
||||
|
||||
The part with just the electric field perturbed wavefunctions
|
||||
on the enlarged mesh
|
||||
will be written to file alas.ram.elf
|
||||
|
||||
The part with both perturbed wavefunctions
|
||||
on the enlarged mesh
|
||||
will be written to file alas.ram.both
|
||||
This will be used for the whole Raman tensor !!!
|
||||
THE RAMAN TENSOR WILL BE WRITTEN ON FILE: alas.ram
|
||||
|
||||
Finished this calculation
|
||||
|
||||
RAMAN : 4m45.87s CPU time
|
||||
|
||||
INITIALIZATION:
|
||||
phq_setup : 0.01s CPU
|
||||
phq_init : 0.11s CPU
|
||||
ram_init : 0.00s CPU
|
||||
|
||||
NSCF ROUTINES:
|
||||
nscf_e : 14.20s CPU
|
||||
nscf_u : 14.78s CPU ( 2 calls, 7.390 s avg)
|
||||
|
||||
NONL. SUSCEPT.:
|
||||
pdvp_dpdp : 0.01s CPU
|
||||
dpsidvdpsi : 0.13s CPU
|
||||
sus_xc : 0.11s CPU
|
||||
sus_findif : 41.20s CPU
|
||||
|
||||
RAMAN TENSOR:
|
||||
dpE_dvu_dpE : 0.37s CPU ( 60 calls, 0.006 s avg)
|
||||
dpE_dpu_dHE : 0.00s CPU ( 2 calls, 0.000 s avg)
|
||||
dpE_dpE_dHu : 0.01s CPU ( 2 calls, 0.005 s avg)
|
||||
dpE_dhE_dpu : 0.37s CPU ( 2 calls, 0.185 s avg)
|
||||
dpE_dHu_dpE : 0.38s CPU ( 2 calls, 0.190 s avg)
|
||||
ram_xc : 0.15s CPU
|
||||
findif_el : 73.20s CPU ( 2 calls, 36.600 s avg)
|
||||
findif_at : 61.37s CPU ( 2 calls, 30.685 s avg)
|
||||
findif_both : 79.83s CPU ( 2 calls, 39.915 s avg)
|
||||
|
|
@ -1,10 +0,0 @@
|
|||
Nonlinear susceptibilities in pm/V:
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 6.65947468521E+01
|
||||
0.00000000000E+00 6.65947468521E+01 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 6.65947468521E+01
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
6.65947468521E+01 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 6.65947468521E+01 0.00000000000E+00
|
||||
6.65947468521E+01 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
|
|
@ -10,14 +10,14 @@ if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
|||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x, ph.x, and ram.x to calculate"
|
||||
$ECHO "This example shows how to use pw.x and ph.x to calculate"
|
||||
$ECHO "the Raman tensor for AlAs."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x ph.x ram.x"
|
||||
BIN_LIST="pw.x ph.x"
|
||||
PSEUDO_LIST="Al.vbc.UPF As.gon.UPF"
|
||||
|
||||
$ECHO
|
||||
|
|
@ -66,12 +66,10 @@ $ECHO " done"
|
|||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
|
||||
RAM_COMMAND="$PARA_PREFIX $BIN_DIR/ram.x $PARA_POSTFIX"
|
||||
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running ph.x as: $PH_COMMAND"
|
||||
$ECHO " running ram.x as: $RAM_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# clean TMP_DIR
|
||||
|
|
@ -124,7 +122,8 @@ phonons of AlAs at Gamma
|
|||
prefix='alas',
|
||||
epsil=.true.,
|
||||
trans=.true.,
|
||||
zue=.false.,
|
||||
lraman=.true.,
|
||||
elop=.true.,
|
||||
amass(1)=69.72,
|
||||
amass(2)=26.98,
|
||||
outdir='$TMP_DIR/',
|
||||
|
|
@ -138,78 +137,5 @@ $ECHO " running the response calculation...\c"
|
|||
$PH_COMMAND < alas.ph.in > alas.ph.out
|
||||
$ECHO " done"
|
||||
|
||||
#
|
||||
# non self-consistent calculation
|
||||
#
|
||||
cat > alas.nscf.in <<EOF
|
||||
&control
|
||||
calculation='raman',
|
||||
restart_mode='from_scratch',
|
||||
tstress = .true.
|
||||
tprnfor = .true.
|
||||
prefix='alas',
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
nosym = .false.,
|
||||
ibrav= 2, celldm(1) =10.575, nat= 2, ntyp= 2,
|
||||
ecutwfc = 10.0
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.0d-8
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
&raman
|
||||
b_length = 0.001,
|
||||
lcart = .true.,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Al 26.98 Al.vbc.UPF
|
||||
As 74.92 As.gon.UPF
|
||||
ATOMIC_POSITIONS
|
||||
Al 0.00 0.00 0.00
|
||||
As 0.25 0.25 0.25
|
||||
K_POINTS {automatic}
|
||||
4 4 4 1 1 1
|
||||
EOF
|
||||
|
||||
$ECHO " running the non self-consistent calculation for the ground state...\c"
|
||||
$PW_COMMAND < alas.nscf.in > alas.nscf.out
|
||||
$ECHO " done"
|
||||
|
||||
cat > alas.ram.in << EOF
|
||||
phonons of AlAs at Gamma
|
||||
&inputph
|
||||
tr2_ph=1.0d-12,
|
||||
prefix='alas',
|
||||
epsil=.true.,
|
||||
trans=.false.,
|
||||
zue=.false.,
|
||||
amass(1)=69.72,
|
||||
amass(2)=26.98,
|
||||
outdir='$TMP_DIR/',
|
||||
fildyn='alas.dynG',
|
||||
fildrho='alas.drho',
|
||||
/
|
||||
0.0 0.0 0.0
|
||||
&inputram
|
||||
b_length = 0.001,
|
||||
lcart = .true.,
|
||||
lsus = .true.,
|
||||
lram = .true.,
|
||||
lboth = .true.,
|
||||
latomic = .true.,
|
||||
lelfield = .true.,
|
||||
filsus = 'alas.sus',
|
||||
filram = 'alas.ram'
|
||||
/
|
||||
EOF
|
||||
|
||||
$ECHO " running the non self-consistent calculation for the perturbed"
|
||||
$ECHO " wavefunctions and the Raman tensor ...\c"
|
||||
$RAM_COMMAND < alas.ram.in > alas.ram.out
|
||||
$ECHO " done"
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR: done"
|
||||
|
|
|
|||
Loading…
Reference in New Issue