mirror of https://gitlab.com/QEF/q-e.git
Added an example of phonon calculation with spin-orbit.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3771 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso
parent
5b20f12bd4
commit
c9174d2332
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Program PWSCF v.3.2 starts ...
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Today is 8Feb2007 at 15:11:17
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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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non-colinear magnetization allowed
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Generating pointlists ...
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new r_m : 0.2917
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bravais-lattice index = 2
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lattice parameter (a_0) = 7.4200 a.u.
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unit-cell volume = 102.1296 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 250.0000 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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Non magnetic calculation with spin-orbit
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celldm(1)= 7.420000 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 Pt (US) zval = 10.0 lmax= 2 lloc= 0
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Version 0 0 0 of US pseudo code
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Using log mesh of 1277 points
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The pseudopotential has 6 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 2
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l(4) = 2
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l(5) = 1
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l(6) = 1
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Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000
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0.000 0.000
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atomic species valence mass pseudopotential
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Pt 10.00 79.90000 Pt( 1.00)
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16 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 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 6 gaussian broad. (Ry)= 0.0200 ngauss = 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
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k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
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k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000
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k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000
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k( 5) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000
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k( 6) = ( 1.7500000 0.2500000 0.2500000), wk = 0.0000000
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G cutoff = 348.6487 ( 6855 G-vectors) FFT grid: ( 27, 27, 27)
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G cutoff = 167.3514 ( 2229 G-vectors) smooth grid: ( 20, 20, 20)
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nbndx = 72 nbnd = 18 natomwfc = 18 npwx = 289
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nelec = 10.00 nkb = 26 ngl = 119
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Check: negative/imaginary core charge= -0.000004 0.000000
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The potential is recalculated from file :
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Pt.save/charge-density.xml
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Starting wfc are atomic
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total cpu time spent up to now is 3.19 secs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.00E-10, avg # of iterations = 13.3
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total cpu time spent up to now is 6.94 secs
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End of band structure calculation
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k =-0.2500 0.2500 0.2500 band energies (ev):
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9.3170 9.3170 13.3106 13.3106 13.5798 13.5798 14.7742 14.7742
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16.0690 16.0690 16.6622 16.6622 31.1505 31.1505 35.9701 35.9701
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39.8080 39.8080
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k = 0.7500 0.2500 0.2500 band energies (ev):
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11.2909 11.2909 12.4160 12.4160 13.9358 13.9358 15.5888 15.5888
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17.8745 17.8745 20.6640 20.6640 25.0087 25.0087 31.6342 31.6342
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33.8373 33.8373
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k = 0.2500-0.2500 0.7500 band energies (ev):
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11.2909 11.2909 12.4160 12.4160 13.9358 13.9358 15.5888 15.5888
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17.8745 17.8745 20.6640 20.6640 25.0087 25.0087 31.6342 31.6342
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33.8373 33.8373
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k = 1.2500-0.2500 0.7500 band energies (ev):
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11.2909 11.2909 12.4160 12.4160 13.9358 13.9358 15.5888 15.5888
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17.8745 17.8745 20.6640 20.6640 25.0087 25.0087 31.6342 31.6342
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33.8373 33.8373
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k = 0.7500 0.2500 0.2500 band energies (ev):
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11.2909 11.2909 12.4160 12.4160 13.9358 13.9358 15.5888 15.5888
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17.8745 17.8745 20.6640 20.6640 25.0087 25.0087 31.6342 31.6342
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33.8373 33.8373
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k = 1.7500 0.2500 0.2500 band energies (ev):
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9.3170 9.3170 13.3106 13.3106 13.5798 13.5798 14.7742 14.7742
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16.0690 16.0690 16.6622 16.6622 31.1505 31.1505 35.9701 35.9701
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39.8080 39.8080
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the Fermi energy is 17.9293 ev
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Writing output data file Pt.save
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PWSCF : 6.98s CPU time, 7.34s wall time
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init_run : 3.07s CPU
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electrons : 3.75s CPU
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electrons : 3.75s CPU
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c_bands : 3.75s CPU
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v_of_rho : 0.01s CPU
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v_h : 0.00s CPU
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v_xc : 0.00s CPU
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newd : 0.23s CPU
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c_bands : 3.75s CPU
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init_us_2 : 0.00s CPU ( 6 calls, 0.001 s avg)
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cegterg : 3.43s CPU ( 6 calls, 0.572 s avg)
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wfcrot : 0.28s CPU ( 6 calls, 0.047 s avg)
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cegterg : 3.43s CPU ( 6 calls, 0.572 s avg)
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h_psi : 2.33s CPU ( 92 calls, 0.025 s avg)
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g_psi : 0.04s CPU ( 80 calls, 0.001 s avg)
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overlap : 0.32s CPU ( 80 calls, 0.004 s avg)
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diaghg : 0.36s CPU ( 86 calls, 0.004 s avg)
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update : 0.25s CPU ( 80 calls, 0.003 s avg)
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last : 0.19s CPU ( 18 calls, 0.011 s avg)
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h_psi : 2.33s CPU ( 92 calls, 0.025 s avg)
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init : 0.11s CPU ( 92 calls, 0.001 s avg)
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firstfft : 0.97s CPU ( 1064 calls, 0.001 s avg)
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secondfft : 0.84s CPU ( 1064 calls, 0.001 s avg)
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add_vuspsi : 0.12s CPU ( 92 calls, 0.001 s avg)
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s_psi : 0.14s CPU ( 92 calls, 0.001 s avg)
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General routines
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ccalbec : 0.10s CPU ( 92 calls, 0.001 s avg)
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cft3 : 0.03s CPU ( 12 calls, 0.002 s avg)
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cft3s : 1.62s CPU ( 4260 calls, 0.000 s avg)
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interpolate : 0.01s CPU ( 4 calls, 0.004 s avg)
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davcio : 0.00s CPU ( 6 calls, 0.000 s avg)
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@ -0,0 +1,237 @@
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Program PHONON v.3.2 starts ...
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Today is 8Feb2007 at 15:10:40
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Ultrasoft (Vanderbilt) Pseudopotentials
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nbndx = 18 nbnd = 18 natomwfc = 18 npwx = 289
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nelec = 10.00 nkb = 26 ngl = 119
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Check: negative/imaginary core charge= -0.000004 0.000000
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crystal is
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bravais-lattice index = 2
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lattice parameter (a_0) = 7.4200 a.u.
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unit-cell volume = 102.1296 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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kinetic-energy cut-off = 30.0000 Ry
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charge density cut-off = 250.0000 Ry
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convergence threshold = 1.0E-16
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beta = 0.7000
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number of iterations used = 4
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Non magnetic calculation with spin-orbit
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celldm(1)= 7.42000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (a_0 units)
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1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 )
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Computing dynamical matrix for
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q = ( 0.00000 0.00000 0.00000 )
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49 Sym.Ops. (with q -> -q+G )
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G cutoff = 348.6487 ( 6855 G-vectors) FFT grid: ( 27, 27, 27)
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G cutoff = 167.3514 ( 2229 G-vectors) smooth grid: ( 20, 20, 20)
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number of k points= 2 gaussian broad. (Ry)= 0.0200 ngauss = 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
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k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000
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pseudo 1 is Pt (US) zval = 10.0 lmax= 2 lloc= 0
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Version 0 0 0 of US pseudo code
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Using log mesh of 1277 points
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The pseudopotential has 6 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 2
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l(4) = 2
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l(5) = 1
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l(6) = 1
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Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000
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0.000 0.000
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Atomic displacements:
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There are 1 irreducible representations
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Representation 1 3 modes - To be done
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PHONON : 7.00s CPU time, 8.28s wall time
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Alpha used in Ewald sum = 2.6000
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Representation # 1 modes # 1 2 3
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Self-consistent Calculation
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Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
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Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
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Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
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iter # 1 total cpu time : 11.8 secs av.it.: 6.3
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thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.387E-07
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Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
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Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
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Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
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iter # 2 total cpu time : 15.9 secs av.it.: 14.5
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thresh= 0.197E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-08
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Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
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Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
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Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
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iter # 3 total cpu time : 19.8 secs av.it.: 13.7
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thresh= 0.337E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.436E-10
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Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
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Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
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Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
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iter # 4 total cpu time : 23.6 secs av.it.: 12.7
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thresh= 0.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-13
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Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
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Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
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Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
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iter # 5 total cpu time : 27.5 secs av.it.: 13.3
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thresh= 0.111E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.185E-15
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Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
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Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
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Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
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iter # 6 total cpu time : 31.2 secs av.it.: 12.5
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thresh= 0.136E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-17
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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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) = -0.091191 [THz] = -3.041838 [cm-1]
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omega( 2) = -0.091191 [THz] = -3.041838 [cm-1]
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omega( 3) = -0.091191 [THz] = -3.041838 [cm-1]
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**************************************************************************
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Mode symmetry, O_h (m-3m) point group:
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omega( 1 - 3) = -3.0 [cm-1] --> T_1u G_15 G_4-
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**************************************************************************
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PHONON : 31.31s CPU time, 37.03s wall time
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INITIALIZATION:
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phq_setup : 0.03s CPU
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phq_init : 6.14s CPU
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phq_init : 6.14s CPU
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set_drhoc : 2.11s CPU ( 3 calls, 0.703 s avg)
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init_vloc : 0.02s CPU ( 2 calls, 0.009 s avg)
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init_us_1 : 2.25s CPU
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newd : 0.24s CPU
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dvanqq : 0.96s CPU
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drho : 1.40s CPU
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DYNAMICAL MATRIX:
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dynmat0 : 1.55s CPU
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phqscf : 22.74s CPU
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dynmatrix : 0.02s CPU
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phqscf : 22.74s CPU
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solve_linter : 22.68s CPU
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drhodv : 0.06s CPU
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dynmat0 : 1.55s CPU
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dynmat_us : 0.13s CPU
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d2ionq : 0.00s CPU
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dynmatcc : 1.41s CPU
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dynmat_us : 0.13s CPU
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addusdynmat : 0.06s CPU
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phqscf : 22.74s CPU
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solve_linter : 22.68s CPU
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solve_linter : 22.68s CPU
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dvqpsi_us : 0.30s CPU ( 6 calls, 0.050 s avg)
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ortho : 0.20s CPU ( 36 calls, 0.006 s avg)
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cgsolve : 12.42s CPU ( 36 calls, 0.345 s avg)
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incdrhoscf : 0.75s CPU ( 36 calls, 0.021 s avg)
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addusddens : 1.92s CPU ( 7 calls, 0.275 s avg)
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vpsifft : 0.55s CPU ( 30 calls, 0.018 s avg)
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dv_of_drho : 0.40s CPU ( 18 calls, 0.022 s avg)
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mix_pot : 0.43s CPU ( 6 calls, 0.072 s avg)
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ef_shift : 0.10s CPU ( 7 calls, 0.014 s avg)
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localdos : 0.42s CPU
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symdvscf : 1.40s CPU ( 6 calls, 0.234 s avg)
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newdq : 3.24s CPU ( 6 calls, 0.540 s avg)
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adddvscf : 0.10s CPU ( 30 calls, 0.003 s avg)
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drhodvus : 0.00s CPU
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dvqpsi_us : 0.30s CPU ( 6 calls, 0.050 s avg)
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dvqpsi_us_on : 0.11s CPU ( 6 calls, 0.019 s avg)
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cgsolve : 12.42s CPU ( 36 calls, 0.345 s avg)
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ch_psi : 12.08s CPU ( 595 calls, 0.020 s avg)
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ch_psi : 12.08s CPU ( 595 calls, 0.020 s avg)
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h_psiq : 10.42s CPU ( 595 calls, 0.018 s avg)
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last : 1.64s CPU ( 595 calls, 0.003 s avg)
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h_psiq : 10.42s CPU ( 595 calls, 0.018 s avg)
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firstfft : 4.33s CPU ( 4964 calls, 0.001 s avg)
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secondfft : 3.87s CPU ( 4964 calls, 0.001 s avg)
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add_vuspsi : 0.58s CPU ( 595 calls, 0.001 s avg)
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incdrhoscf : 0.75s CPU ( 36 calls, 0.021 s avg)
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drhodvus : 0.00s CPU
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General routines
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ccalbec : 1.16s CPU ( 1314 calls, 0.001 s avg)
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cft3 : 0.88s CPU ( 332 calls, 0.003 s avg)
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cft3s : 8.86s CPU ( 23607 calls, 0.000 s avg)
|
||||
cinterpolate : 0.62s CPU ( 151 calls, 0.004 s avg)
|
||||
davcio : 0.01s CPU ( 204 calls, 0.000 s avg)
|
||||
write_rec : 0.00s CPU ( 6 calls, 0.001 s avg)
|
||||
|
||||
|
|
@ -0,0 +1,250 @@
|
|||
|
||||
Program PHONON v.3.2 starts ...
|
||||
Today is 8Feb2007 at 15:11:24
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
nbndx = 18 nbnd = 18 natomwfc = 18 npwx = 289
|
||||
nelec = 10.00 nkb = 26 ngl = 119
|
||||
|
||||
Check: negative/imaginary core charge= -0.000004 0.000000
|
||||
|
||||
|
||||
|
||||
crystal is
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 7.4200 a.u.
|
||||
unit-cell volume = 102.1296 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
kinetic-energy cut-off = 30.0000 Ry
|
||||
charge density cut-off = 250.0000 Ry
|
||||
convergence threshold = 1.0E-16
|
||||
beta = 0.7000
|
||||
number of iterations used = 4
|
||||
|
||||
Non magnetic calculation with spin-orbit
|
||||
|
||||
celldm(1)= 7.42000 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 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
Computing dynamical matrix for
|
||||
q = ( 1.00000 0.00000 0.00000 )
|
||||
|
||||
17 Sym.Ops. (with q -> -q+G )
|
||||
|
||||
|
||||
G cutoff = 348.6487 ( 6855 G-vectors) FFT grid: ( 27, 27, 27)
|
||||
G cutoff = 167.3514 ( 2229 G-vectors) smooth grid: ( 20, 20, 20)
|
||||
number of k points= 6 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
|
||||
k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
|
||||
k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000
|
||||
k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000
|
||||
k( 5) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000
|
||||
k( 6) = ( 1.7500000 0.2500000 0.2500000), wk = 0.0000000
|
||||
|
||||
pseudo 1 is Pt (US) zval = 10.0 lmax= 2 lloc= 0
|
||||
Version 0 0 0 of US pseudo code
|
||||
|
||||
Using log mesh of 1277 points
|
||||
|
||||
The pseudopotential has 6 beta functions with:
|
||||
|
||||
l(1) = 2
|
||||
l(2) = 2
|
||||
l(3) = 2
|
||||
l(4) = 2
|
||||
l(5) = 1
|
||||
l(6) = 1
|
||||
|
||||
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000
|
||||
0.000 0.000
|
||||
|
||||
|
||||
Atomic displacements:
|
||||
There are 2 irreducible representations
|
||||
|
||||
Representation 1 2 modes - To be done
|
||||
|
||||
Representation 2 1 modes - To be done
|
||||
PHONON : 8.60s CPU time, 9.01s wall time
|
||||
|
||||
|
||||
Alpha used in Ewald sum = 2.6000
|
||||
|
||||
|
||||
Representation # 1 modes # 1 2
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 13.6 secs av.it.: 7.5
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.516E-06
|
||||
|
||||
iter # 2 total cpu time : 18.0 secs av.it.: 13.8
|
||||
thresh= 0.719E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.706E-07
|
||||
|
||||
iter # 3 total cpu time : 22.2 secs av.it.: 13.2
|
||||
thresh= 0.266E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.165E-09
|
||||
|
||||
iter # 4 total cpu time : 26.5 secs av.it.: 12.7
|
||||
thresh= 0.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.314E-12
|
||||
|
||||
iter # 5 total cpu time : 30.7 secs av.it.: 12.8
|
||||
thresh= 0.561E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.307E-14
|
||||
|
||||
iter # 6 total cpu time : 34.9 secs av.it.: 13.0
|
||||
thresh= 0.554E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.478E-16
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
|
||||
Representation # 2 mode # 3
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 37.1 secs av.it.: 8.3
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-04
|
||||
|
||||
iter # 2 total cpu time : 39.4 secs av.it.: 12.7
|
||||
thresh= 0.570E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.350E-04
|
||||
|
||||
iter # 3 total cpu time : 41.6 secs av.it.: 11.3
|
||||
thresh= 0.592E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-08
|
||||
|
||||
iter # 4 total cpu time : 44.0 secs av.it.: 12.3
|
||||
thresh= 0.390E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-10
|
||||
|
||||
iter # 5 total cpu time : 46.2 secs av.it.: 11.7
|
||||
thresh= 0.357E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.274E-12
|
||||
|
||||
iter # 6 total cpu time : 48.5 secs av.it.: 12.0
|
||||
thresh= 0.523E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.315E-15
|
||||
|
||||
iter # 7 total cpu time : 50.7 secs av.it.: 12.3
|
||||
thresh= 0.177E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.803E-18
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
Number of q in the star = 3
|
||||
List of q in the star:
|
||||
1 1.000000000 0.000000000 0.000000000
|
||||
2 0.000000000 1.000000000 0.000000000
|
||||
3 0.000000000 0.000000000 1.000000000
|
||||
|
||||
Diagonalizing the dynamical matrix
|
||||
|
||||
q = ( 1.000000000 0.000000000 0.000000000 )
|
||||
|
||||
**************************************************************************
|
||||
omega( 1) = 3.674801 [THz] = 122.578981 [cm-1]
|
||||
omega( 2) = 3.674801 [THz] = 122.578981 [cm-1]
|
||||
omega( 3) = 5.811544 [THz] = 193.853536 [cm-1]
|
||||
**************************************************************************
|
||||
|
||||
Mode symmetry, D_4h(4/mmm) point group:
|
||||
|
||||
omega( 1 - 2) = 122.6 [cm-1] --> E_u X_5' M_5'
|
||||
omega( 3 - 3) = 193.9 [cm-1] --> A_2u X_4' M_4'
|
||||
|
||||
**************************************************************************
|
||||
|
||||
PHONON : 50.84s CPU time, 54.34s wall time
|
||||
|
||||
INITIALIZATION:
|
||||
phq_setup : 0.02s CPU
|
||||
phq_init : 7.94s CPU
|
||||
|
||||
phq_init : 7.94s CPU
|
||||
set_drhoc : 2.10s CPU ( 3 calls, 0.701 s avg)
|
||||
init_vloc : 0.02s CPU ( 2 calls, 0.009 s avg)
|
||||
init_us_1 : 2.34s CPU
|
||||
newd : 0.24s CPU
|
||||
dvanqq : 1.43s CPU
|
||||
drho : 2.66s CPU
|
||||
|
||||
DYNAMICAL MATRIX:
|
||||
dynmat0 : 1.58s CPU
|
||||
phqscf : 40.64s CPU
|
||||
dynmatrix : 0.02s CPU
|
||||
|
||||
phqscf : 40.64s CPU
|
||||
solve_linter : 40.53s CPU ( 2 calls, 20.265 s avg)
|
||||
drhodv : 0.11s CPU ( 2 calls, 0.057 s avg)
|
||||
|
||||
dynmat0 : 1.58s CPU
|
||||
dynmat_us : 0.16s CPU
|
||||
d2ionq : 0.00s CPU
|
||||
dynmatcc : 1.41s CPU
|
||||
|
||||
dynmat_us : 0.16s CPU
|
||||
addusdynmat : 0.06s CPU
|
||||
|
||||
phqscf : 40.64s CPU
|
||||
solve_linter : 40.53s CPU ( 2 calls, 20.265 s avg)
|
||||
|
||||
solve_linter : 40.53s CPU ( 2 calls, 20.265 s avg)
|
||||
dvqpsi_us : 0.44s CPU ( 9 calls, 0.049 s avg)
|
||||
ortho : 0.32s CPU ( 57 calls, 0.006 s avg)
|
||||
cgsolve : 19.58s CPU ( 57 calls, 0.343 s avg)
|
||||
incdrhoscf : 1.22s CPU ( 57 calls, 0.021 s avg)
|
||||
addusddens : 7.71s CPU ( 15 calls, 0.514 s avg)
|
||||
vpsifft : 0.90s CPU ( 48 calls, 0.019 s avg)
|
||||
dv_of_drho : 0.42s CPU ( 19 calls, 0.022 s avg)
|
||||
mix_pot : 0.42s CPU ( 13 calls, 0.032 s avg)
|
||||
symdvscf : 0.45s CPU ( 13 calls, 0.034 s avg)
|
||||
newdq : 9.19s CPU ( 13 calls, 0.707 s avg)
|
||||
adddvscf : 0.15s CPU ( 48 calls, 0.003 s avg)
|
||||
drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg)
|
||||
|
||||
dvqpsi_us : 0.44s CPU ( 9 calls, 0.049 s avg)
|
||||
dvqpsi_us_on : 0.15s CPU ( 9 calls, 0.017 s avg)
|
||||
|
||||
cgsolve : 19.58s CPU ( 57 calls, 0.343 s avg)
|
||||
ch_psi : 19.07s CPU ( 891 calls, 0.021 s avg)
|
||||
|
||||
ch_psi : 19.07s CPU ( 891 calls, 0.021 s avg)
|
||||
h_psiq : 16.53s CPU ( 891 calls, 0.019 s avg)
|
||||
last : 2.50s CPU ( 891 calls, 0.003 s avg)
|
||||
|
||||
h_psiq : 16.53s CPU ( 891 calls, 0.019 s avg)
|
||||
firstfft : 6.98s CPU ( 7584 calls, 0.001 s avg)
|
||||
secondfft : 6.17s CPU ( 7584 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.89s CPU ( 891 calls, 0.001 s avg)
|
||||
|
||||
incdrhoscf : 1.22s CPU ( 57 calls, 0.021 s avg)
|
||||
|
||||
drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 1.78s CPU ( 1983 calls, 0.001 s avg)
|
||||
cft3 : 0.78s CPU ( 302 calls, 0.003 s avg)
|
||||
cft3s : 14.13s CPU ( 35941 calls, 0.000 s avg)
|
||||
cinterpolate : 0.62s CPU ( 155 calls, 0.004 s avg)
|
||||
davcio : 0.01s CPU ( 380 calls, 0.000 s avg)
|
||||
write_rec : 0.00s CPU ( 13 calls, 0.000 s avg)
|
||||
|
||||
|
|
@ -0,0 +1,237 @@
|
|||
|
||||
Program PWSCF v.3.2 starts ...
|
||||
Today is 8Feb2007 at 15:10:26
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
non-colinear magnetization allowed
|
||||
|
||||
Generating pointlists ...
|
||||
new r_m : 0.2917
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 7.4200 a.u.
|
||||
unit-cell volume = 102.1296 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
kinetic-energy cutoff = 30.0000 Ry
|
||||
charge density cutoff = 250.0000 Ry
|
||||
convergence threshold = 1.0E-08
|
||||
beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
Non magnetic calculation with spin-orbit
|
||||
|
||||
celldm(1)= 7.420000 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 Pt (US) zval = 10.0 lmax= 2 lloc= 0
|
||||
Version 0 0 0 of US pseudo code
|
||||
Using log mesh of 1277 points
|
||||
The pseudopotential has 6 beta functions with:
|
||||
l(1) = 2
|
||||
l(2) = 2
|
||||
l(3) = 2
|
||||
l(4) = 2
|
||||
l(5) = 1
|
||||
l(6) = 1
|
||||
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000
|
||||
0.000 0.000
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Pt 10.00 79.90000 Pt( 1.00)
|
||||
|
||||
48 Sym.Ops. (with inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 2 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
|
||||
k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000
|
||||
|
||||
G cutoff = 348.6487 ( 6855 G-vectors) FFT grid: ( 27, 27, 27)
|
||||
G cutoff = 167.3514 ( 2229 G-vectors) smooth grid: ( 20, 20, 20)
|
||||
|
||||
nbndx = 72 nbnd = 18 natomwfc = 18 npwx = 289
|
||||
nelec = 10.00 nkb = 26 ngl = 119
|
||||
|
||||
Check: negative/imaginary core charge= -0.000004 0.000000
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 9.99989, renormalised to 10.00000
|
||||
Starting wfc are atomic
|
||||
|
||||
total cpu time spent up to now is 3.23 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.33E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 4.56 secs
|
||||
|
||||
total energy = -69.50312824 Ry
|
||||
Harris-Foulkes estimate = -69.43700590 Ry
|
||||
estimated scf accuracy < 0.00264890 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.65E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 5.33 secs
|
||||
|
||||
total energy = -69.50363070 Ry
|
||||
Harris-Foulkes estimate = -69.50384139 Ry
|
||||
estimated scf accuracy < 0.00036957 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.70E-06, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 6.12 secs
|
||||
|
||||
total energy = -69.50370991 Ry
|
||||
Harris-Foulkes estimate = -69.50371639 Ry
|
||||
estimated scf accuracy < 0.00002110 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.11E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 6.86 secs
|
||||
|
||||
total energy = -69.50371195 Ry
|
||||
Harris-Foulkes estimate = -69.50371195 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.04E-10, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 7.72 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
|
||||
|
||||
9.3170 9.3170 13.3105 13.3105 13.5797 13.5797 14.7741 14.7741
|
||||
16.0688 16.0688 16.6620 16.6620 31.1505 31.1505 35.9702 35.9702
|
||||
39.8080 39.8080
|
||||
|
||||
k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
|
||||
|
||||
11.2908 11.2908 12.4159 12.4159 13.9357 13.9357 15.5886 15.5886
|
||||
17.8743 17.8743 20.6639 20.6639 25.0087 25.0087 31.6342 31.6342
|
||||
33.8373 33.8373
|
||||
|
||||
the Fermi energy is 17.9292 ev
|
||||
|
||||
! total energy = -69.50371199 Ry
|
||||
Harris-Foulkes estimate = -69.50371200 Ry
|
||||
estimated scf accuracy < 1.2E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 17.02515562 Ry
|
||||
hartree contribution = 3.82821450 Ry
|
||||
xc contribution = -28.56275453 Ry
|
||||
ewald contribution = -61.79059399 Ry
|
||||
smearing contrib. (-TS) = -0.00373359 Ry
|
||||
|
||||
convergence has been achieved
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.000000 Total SCF correction = 0.000000
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -23.32
|
||||
-0.00015850 0.00000000 0.00000000 -23.32 0.00 0.00
|
||||
0.00000000 -0.00015850 0.00000000 0.00 -23.32 0.00
|
||||
0.00000000 0.00000000 -0.00015850 0.00 0.00 -23.32
|
||||
|
||||
|
||||
Writing output data file Pt.save
|
||||
|
||||
PWSCF : 11.90s CPU time, 12.26s wall time
|
||||
|
||||
init_run : 3.11s CPU
|
||||
electrons : 4.50s CPU
|
||||
forces : 0.71s CPU
|
||||
stress : 3.42s CPU
|
||||
|
||||
|
||||
electrons : 4.50s CPU
|
||||
c_bands : 1.65s CPU ( 6 calls, 0.275 s avg)
|
||||
sum_band : 1.41s CPU ( 6 calls, 0.234 s avg)
|
||||
v_of_rho : 0.05s CPU ( 6 calls, 0.009 s avg)
|
||||
v_h : 0.02s CPU ( 6 calls, 0.003 s avg)
|
||||
v_xc : 0.04s CPU ( 8 calls, 0.005 s avg)
|
||||
newd : 1.40s CPU ( 6 calls, 0.234 s avg)
|
||||
mix_rho : 0.01s CPU ( 6 calls, 0.002 s avg)
|
||||
|
||||
c_bands : 1.65s CPU ( 6 calls, 0.275 s avg)
|
||||
init_us_2 : 0.02s CPU ( 30 calls, 0.001 s avg)
|
||||
cegterg : 1.58s CPU ( 12 calls, 0.132 s avg)
|
||||
|
||||
sum_band : 1.41s CPU ( 6 calls, 0.234 s avg)
|
||||
becsum : 0.01s CPU ( 12 calls, 0.000 s avg)
|
||||
addusdens : 1.00s CPU ( 6 calls, 0.166 s avg)
|
||||
|
||||
wfcrot : 0.09s CPU ( 2 calls, 0.045 s avg)
|
||||
cegterg : 1.58s CPU ( 12 calls, 0.132 s avg)
|
||||
h_psi : 1.23s CPU ( 41 calls, 0.030 s avg)
|
||||
g_psi : 0.02s CPU ( 27 calls, 0.001 s avg)
|
||||
overlap : 0.09s CPU ( 27 calls, 0.004 s avg)
|
||||
diaghg : 0.10s CPU ( 37 calls, 0.003 s avg)
|
||||
update : 0.07s CPU ( 27 calls, 0.002 s avg)
|
||||
last : 0.04s CPU ( 12 calls, 0.003 s avg)
|
||||
|
||||
h_psi : 1.23s CPU ( 41 calls, 0.030 s avg)
|
||||
init : 0.06s CPU ( 41 calls, 0.002 s avg)
|
||||
firstfft : 0.51s CPU ( 572 calls, 0.001 s avg)
|
||||
secondfft : 0.44s CPU ( 572 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.07s CPU ( 41 calls, 0.002 s avg)
|
||||
s_psi : 0.07s CPU ( 41 calls, 0.002 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.08s CPU ( 57 calls, 0.001 s avg)
|
||||
cft3 : 0.31s CPU ( 130 calls, 0.002 s avg)
|
||||
cft3s : 1.05s CPU ( 2768 calls, 0.000 s avg)
|
||||
interpolate : 0.17s CPU ( 48 calls, 0.003 s avg)
|
||||
davcio : 0.00s CPU ( 42 calls, 0.000 s avg)
|
||||
|
||||
|
|
@ -15,6 +15,8 @@ $ECHO "and the band structure of fcc-Pt with a fully relativistic "
|
|||
$ECHO "pseudo-potential including spin-orbit coupling."
|
||||
$ECHO "pwcond.x is used to calculate the complex bands"
|
||||
$ECHO "including spin-orbit coupling."
|
||||
$ECHO "ph.x is used to calculate the phonons at X and Gamma of fcc-Pt"
|
||||
$ECHO "including spin-orbit coupling."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../environment_variables
|
||||
|
|
@ -69,10 +71,12 @@ $ECHO " done"
|
|||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
|
||||
PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX"
|
||||
BANDS_COMMAND="$PARA_PREFIX $BIN_DIR/bands.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running ph.x as: $PH_COMMAND"
|
||||
$ECHO " running bands.x as: $BANDS_COMMAND"
|
||||
$ECHO " running pwcond.x as: $PWCOND_COMMAND"
|
||||
$ECHO
|
||||
|
|
@ -180,6 +184,123 @@ $ECHO " running the symmetry analysis for Pt bands...\c"
|
|||
$BANDS_COMMAND < pt.bands.in > pt.bands.out
|
||||
$ECHO " done"
|
||||
|
||||
# self-consistent calculation
|
||||
cat > pt.scf_ph.in << EOF
|
||||
Pt
|
||||
Pt
|
||||
&control
|
||||
calculation = 'scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='Pt',
|
||||
tprnfor = .true.,
|
||||
tstress =.true.,
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,
|
||||
lspinorb=.true.,
|
||||
noncolin=.true.,
|
||||
starting_magnetization=0.0,
|
||||
occupations='smearing',
|
||||
degauss=0.02,
|
||||
smearing='mp',
|
||||
ecutwfc =30.0,
|
||||
ecutrho =250.0,
|
||||
/
|
||||
&electrons
|
||||
mixing_beta = 0.7,
|
||||
conv_thr = 1.0d-8
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Pt 79.90 Ptrel.RRKJ3.UPF
|
||||
ATOMIC_POSITIONS
|
||||
Pt 0.0000000 0.00000000 0.0
|
||||
K_POINTS AUTOMATIC
|
||||
2 2 2 1 1 1
|
||||
EOF
|
||||
$ECHO " running the scf calculation for Pt with spin-orbit coupling...\c"
|
||||
$PW_COMMAND < pt.scf_ph.in > pt.scf_ph.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
|
||||
cat > pt.ph.in << EOF
|
||||
phonons of Pt at Gamma
|
||||
&inputph
|
||||
|
||||
amass(1)=195.078,
|
||||
|
||||
prefix='Pt',
|
||||
outdir='$TMP_DIR'
|
||||
fildyn='ptdyn',
|
||||
tr2_ph=1.0d-16,
|
||||
/
|
||||
0.0 0.0 0.0
|
||||
EOF
|
||||
$ECHO " running the phonon calculation for Pt with spin-orbit coupling...\c"
|
||||
$PH_COMMAND < pt.ph.in > pt.ph.out
|
||||
$ECHO " done"
|
||||
|
||||
cat > pt.nscf_ph.in << EOF
|
||||
Pt
|
||||
Pt
|
||||
&control
|
||||
calculation = 'phonon'
|
||||
restart_mode='from_scratch',
|
||||
prefix='Pt',
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,
|
||||
lspinorb=.true.,
|
||||
noncolin=.true.,
|
||||
starting_magnetization=0.0,
|
||||
occupations='smearing',
|
||||
degauss=0.02,
|
||||
smearing='mp',
|
||||
ecutwfc =30.0,
|
||||
ecutrho =250.0,
|
||||
/
|
||||
&electrons
|
||||
mixing_beta = 0.7,
|
||||
conv_thr = 1.0d-8
|
||||
/
|
||||
&phonon
|
||||
xqq(1)=1.d0,
|
||||
xqq(2)=0.d0,
|
||||
xqq(3)=0.d0,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Pt 79.90 Ptrel.RRKJ3.UPF
|
||||
ATOMIC_POSITIONS
|
||||
Pt 0.0000000 0.00000000 0.0
|
||||
K_POINTS AUTOMATIC
|
||||
2 2 2 1 1 1
|
||||
EOF
|
||||
$ECHO " running the nscf calculation for Pt with spin-orbit coupling...\c"
|
||||
$PW_COMMAND < pt.nscf_ph.in > pt.nscf_ph.out
|
||||
$ECHO " done"
|
||||
|
||||
cat > pt.phX.in << EOF
|
||||
phonons of Pt at X
|
||||
&inputph
|
||||
|
||||
amass(1)=195.078,
|
||||
|
||||
prefix='Pt',
|
||||
outdir='$TMP_DIR'
|
||||
fildyn='ptdyn',
|
||||
tr2_ph=1.0d-16,
|
||||
/
|
||||
1.0 0.0 0.0
|
||||
EOF
|
||||
$ECHO " running the phonon calculation at X for Pt with spin-orbit coupling...\c"
|
||||
$PH_COMMAND < pt.phX.in > pt.phX.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# a self-consistent calculation of Pt in a tetragonal cell
|
||||
cat > pt.tet.in << EOF
|
||||
&control
|
||||
|
|
|
|||
Loading…
Reference in New Issue