mirror of https://gitlab.com/QEF/q-e.git
Addition of a PH test for Al (metals) + q2r + matdyn + lambda
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13623 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sponce
parent
47a566b881
commit
8b54bf1fe4
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@ -18,7 +18,14 @@ p1=`grep "P= " $fname | tail -1 | awk '{print $6}'`
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diel=`grep -A 4 ' Dielectric constant in cartesian' $fname | grep -v ' Dielectric constant' | awk '{print $2; print $3; print $4 }'`
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born=`grep " E[x-z] ( " $fname | awk '{print $3; print $4; print $5}'`
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phfreq=`grep " freq (.*THz" $fname | awk '{print $5; print $8}'`
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dos=`grep "DOS =" $fname | awk '{print $3; print $8}'`
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lambda=`grep "lambda(" $fname | awk '{print $3; print $5}'`
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# Q2R
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qpt=`grep "q= " $fname | awk '{print $2; print $3; print $4}'`
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# LAMBDA
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lambda2=`grep "lambda =" $fname | awk '{print $3; print $5; print $9 ;print $12; print $15}'`
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if test "$e1" != ""; then
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@ -56,4 +63,22 @@ if test "$phfreq" != ""; then
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for x in $phfreq; do echo $x; done
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fi
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if test "$dos" != ""; then
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echo dos
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for x in $dos; do echo $x; done
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fi
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if test "$lambda" != ""; then
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echo lambda
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for x in $lambda; do echo $x; done
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fi
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if test "$qpt" != ""; then
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echo qpt
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for x in $qpt; do echo $x; done
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fi
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if test "$lambda2" != ""; then
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echo lambda2
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for x in $lambda2; do echo $x; done
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fi
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@ -34,6 +34,10 @@ inputs_args = ('lsda.in', ''), ('lsda-2.in', ''), ('lsda-cg.in', ''), ('lsda-mix
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program = PH
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inputs_args = ('c.scf.in', '1'), ('c.phG.in', '2'), ('ni.scf.in', '1'), ('ni.phX.in', '2'), ('si.scf.in', '1'), ('si.phG.in', '2'), ('si.phX.in', '2')
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[ph_metal/]
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program = PH
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inputs_args = ('al.scf.fit.in', '1'), ('al.scf.in', '1'), ('al.elph.in', '2'), ('q2r.in', '3'), ('matdyn.in.freq', '4'), ('matdyn.in.dos', '4'), ('lambda.in', '5')
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[epw_base/]
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program = EPW
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inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '3'), ('epw5.in', '3')
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@ -0,0 +1,15 @@
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Electron-phonon coefficients for Al
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&inputph
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tr2_ph=1.0d-10,
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prefix='aluminum',
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fildvscf='aldv',
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amass(1)=26.98,
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outdir='./',
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fildyn='al.dyn',
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electron_phonon='interpolated',
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el_ph_sigma=0.005,
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el_ph_nsigma=10,
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trans=.true.,
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ldisp=.true.
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nq1=4, nq2=4, nq3=4
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/
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@ -0,0 +1,23 @@
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&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='aluminum',
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pseudo_dir = '../../pseudo/',
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outdir='./'
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/
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&system
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ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
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ecutwfc =15.0,
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occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05,
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la2F = .true.,
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/
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&electrons
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conv_thr = 1.0d-8
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Al 26.98 Al.pz-vbc.UPF
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ATOMIC_POSITIONS
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Al 0.00 0.00 0.00
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K_POINTS {automatic}
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16 16 16 0 0 0
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@ -0,0 +1,22 @@
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&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='aluminum',
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pseudo_dir = '../../pseudo/',
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outdir='./'
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/
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&system
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ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
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ecutwfc =15.0,
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occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
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/
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&electrons
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conv_thr = 1.0d-8
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Al 26.98 Al.pz-vbc.UPF
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ATOMIC_POSITIONS
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Al 0.00 0.00 0.00
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K_POINTS {automatic}
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8 8 8 0 0 0
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File diff suppressed because it is too large
Load Diff
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@ -0,0 +1,212 @@
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Program PWSCF v.6.1 (svn rev. 13615) starts on 25Jul2017 at 10:50:15
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 121 121 55 869 869 229
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 7.500000 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 alat)
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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/alat)
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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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PseudoPot. # 1 for Al read from file:
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../../pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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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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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 145 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 2.14 MB
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Initial potential from superposition of free atoms
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starting charge 2.99794, renormalised to 3.00000
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Starting wfc are 4 randomized atomic wfcs + 2 random wfc
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total cpu time spent up to now is 0.1 secs
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per-process dynamical memory: 4.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.3
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.96E-04, avg # of iterations = 1.3
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total cpu time spent up to now is 0.6 secs
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total energy = -4.18735482 Ry
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Harris-Foulkes estimate = -4.18815934 Ry
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estimated scf accuracy < 0.00586740 Ry
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iteration # 2 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.96E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.8 secs
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total energy = -4.18735042 Ry
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Harris-Foulkes estimate = -4.18737959 Ry
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estimated scf accuracy < 0.00045532 Ry
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iteration # 3 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.52E-05, avg # of iterations = 1.3
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total cpu time spent up to now is 0.9 secs
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total energy = -4.18735330 Ry
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Harris-Foulkes estimate = -4.18735322 Ry
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estimated scf accuracy < 0.00000031 Ry
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iteration # 4 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.04E-08, avg # of iterations = 1.7
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total cpu time spent up to now is 1.1 secs
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End of self-consistent calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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the Fermi energy is 8.2869 ev
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! total energy = -4.18735332 Ry
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Harris-Foulkes estimate = -4.18735332 Ry
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estimated scf accuracy < 3.7E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 2.93896698 Ry
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hartree contribution = 0.00984888 Ry
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xc contribution = -1.63465163 Ry
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ewald contribution = -5.50183453 Ry
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smearing contrib. (-TS) = 0.00031698 Ry
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convergence has been achieved in 4 iterations
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Writing output data file aluminum.save
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init_run : 0.16s CPU 0.08s WALL ( 1 calls)
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electrons : 1.97s CPU 1.01s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.14s CPU 0.07s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.68s CPU 0.87s WALL ( 5 calls)
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sum_band : 0.29s CPU 0.15s WALL ( 5 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
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Called by c_bands:
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init_us_2 : 0.04s CPU 0.03s WALL ( 1595 calls)
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cegterg : 1.64s CPU 0.84s WALL ( 725 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 1.49s CPU 0.74s WALL ( 2259 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 1389 calls)
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cdiaghg : 0.22s CPU 0.11s WALL ( 1969 calls)
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Called by h_psi:
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h_psi:pot : 1.47s CPU 0.74s WALL ( 2259 calls)
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 2259 calls)
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vloc_psi : 1.45s CPU 0.72s WALL ( 2259 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 2259 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 2259 calls)
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fft : 0.00s CPU 0.00s WALL ( 21 calls)
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fftw : 1.51s CPU 0.77s WALL ( 27470 calls)
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Parallel routines
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fft_scatter : 0.13s CPU 0.06s WALL ( 27491 calls)
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PWSCF : 2.34s CPU 1.20s WALL
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This run was terminated on: 10:50:16 25Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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@ -0,0 +1,354 @@
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Program PWSCF v.6.1 (svn rev. 13615) starts on 25Jul2017 at 10:50:16
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This program is part of the open-source Quantum ESPRESSO suite
|
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for quantum simulation of materials; please cite
|
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
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URL http://www.quantum-espresso.org",
|
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in publications or presentations arising from this work. More details at
|
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http://www.quantum-espresso.org/quote
|
||||
|
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Parallel version (MPI), running on 1 processors
|
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Waiting for input...
|
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Reading input from standard input
|
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Message from routine read_cards :
|
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
|
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Message from routine read_cards :
|
||||
ATOMIC_POSITIONS: units set to alat
|
||||
|
||||
Current dimensions of program PWSCF are:
|
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Max number of different atomic species (ntypx) = 10
|
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Max number of k-points (npk) = 40000
|
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Max angular momentum in pseudopotentials (lmaxx) = 3
|
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|
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Subspace diagonalization in iterative solution of the eigenvalue problem:
|
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a serial algorithm will be used
|
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|
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|
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
|
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Sum 121 121 43 869 869 181
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|
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|
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|
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 7.500000 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 alat)
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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/alat)
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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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PseudoPot. # 1 for Al read from file:
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||||
../../pseudo/Al.pz-vbc.UPF
|
||||
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
||||
Pseudo is Norm-conserving, Zval = 3.0
|
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Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 171 points, 2 beta functions with:
|
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l(1) = 0
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l(2) = 1
|
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|
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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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48 Sym. Ops., with inversion, found
|
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Cartesian axes
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|
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
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k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500
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k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500
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k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250
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k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375
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k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500
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k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500
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k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500
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k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500
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k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500
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k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750
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k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375
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||||
k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500
|
||||
k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500
|
||||
k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500
|
||||
k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750
|
||||
k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375
|
||||
k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500
|
||||
k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750
|
||||
k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188
|
||||
k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500
|
||||
k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000
|
||||
k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500
|
||||
k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500
|
||||
k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
|
||||
k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500
|
||||
k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750
|
||||
k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375
|
||||
|
||||
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
||||
|
||||
Estimated max dynamical RAM per process > 1.05 MB
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 2.99794, renormalised to 3.00000
|
||||
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
per-process dynamical memory: 3.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 15.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.4
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.97E-04, avg # of iterations = 1.4
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -4.18634655 Ry
|
||||
Harris-Foulkes estimate = -4.18713713 Ry
|
||||
estimated scf accuracy < 0.00591263 Ry
|
||||
|
||||
iteration # 2 ecut= 15.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.97E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
total energy = -4.18634183 Ry
|
||||
Harris-Foulkes estimate = -4.18637061 Ry
|
||||
estimated scf accuracy < 0.00046100 Ry
|
||||
|
||||
iteration # 3 ecut= 15.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.54E-05, avg # of iterations = 1.3
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
total energy = -4.18634462 Ry
|
||||
Harris-Foulkes estimate = -4.18634454 Ry
|
||||
estimated scf accuracy < 0.00000029 Ry
|
||||
|
||||
iteration # 4 ecut= 15.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.75E-09, avg # of iterations = 1.8
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
||||
|
||||
-3.1904 21.1791 21.1791 22.5559 22.5559 22.5559
|
||||
|
||||
k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev):
|
||||
|
||||
-2.7432 16.7424 20.1788 20.1788 23.2673 24.1714
|
||||
|
||||
k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev):
|
||||
|
||||
-1.4192 11.7921 19.3971 19.3971 22.9597 23.3426
|
||||
|
||||
k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev):
|
||||
|
||||
0.7472 7.4148 19.3063 19.3063 21.3010 21.3010
|
||||
|
||||
k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev):
|
||||
|
||||
3.5959 3.8201 19.8996 19.8996 19.9676 19.9676
|
||||
|
||||
k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev):
|
||||
|
||||
-2.5963 18.3809 18.3809 18.5807 21.4898 23.2598
|
||||
|
||||
k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev):
|
||||
|
||||
-1.5646 13.6745 17.3092 18.8466 20.1249 22.7024
|
||||
|
||||
k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev):
|
||||
|
||||
0.3184 9.1428 16.9626 17.6720 18.7359 24.8907
|
||||
|
||||
k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev):
|
||||
|
||||
3.0030 5.2356 16.0319 17.3393 19.1716 23.3119
|
||||
|
||||
k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev):
|
||||
|
||||
2.0232 6.4566 15.1468 18.4483 20.3702 22.4444
|
||||
|
||||
k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev):
|
||||
|
||||
-0.4008 10.5631 15.0570 20.2786 22.2917 22.3017
|
||||
|
||||
k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev):
|
||||
|
||||
-2.0060 14.8067 16.1745 22.3349 22.5310 23.9986
|
||||
|
||||
k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev):
|
||||
|
||||
-0.8352 15.7883 15.9791 15.9791 16.6948 19.6305
|
||||
|
||||
k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev):
|
||||
|
||||
0.7484 11.5552 13.9820 15.3797 16.8431 20.9945
|
||||
|
||||
k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev):
|
||||
|
||||
3.1397 7.5222 12.0332 15.5077 17.2170 24.6967
|
||||
|
||||
k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev):
|
||||
|
||||
4.1106 6.2837 10.9030 16.3666 18.2368 26.3744
|
||||
|
||||
k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev):
|
||||
|
||||
1.4601 9.5229 11.1704 17.9584 19.9899 25.7819
|
||||
|
||||
k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev):
|
||||
|
||||
2.0191 10.9279 14.0595 14.5356 14.5356 18.2073
|
||||
|
||||
k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev):
|
||||
|
||||
4.0824 8.6645 10.5465 14.4188 15.7415 20.0602
|
||||
|
||||
k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev):
|
||||
|
||||
6.3730 6.8679 7.9529 15.0260 16.6758 24.2857
|
||||
|
||||
k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev):
|
||||
|
||||
5.3322 6.6439 13.4761 14.0562 14.0562 17.6954
|
||||
|
||||
k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev):
|
||||
|
||||
-0.2570 12.1642 13.7101 17.2559 20.6545 22.4777
|
||||
|
||||
k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev):
|
||||
|
||||
1.8823 8.4268 12.9754 15.1041 21.3116 23.4585
|
||||
|
||||
k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev):
|
||||
|
||||
4.6529 4.9627 13.3015 13.9658 21.8092 22.3648
|
||||
|
||||
k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev):
|
||||
|
||||
2.5826 10.5748 11.2912 12.4298 19.1119 21.2514
|
||||
|
||||
k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev):
|
||||
|
||||
5.1677 7.3413 9.7861 12.0722 20.3586 24.5660
|
||||
|
||||
k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev):
|
||||
|
||||
4.2439 7.9411 9.5098 13.1695 21.6037 24.9640
|
||||
|
||||
k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev):
|
||||
|
||||
5.8512 7.2030 10.0444 11.7573 18.5864 20.8033
|
||||
|
||||
k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev):
|
||||
|
||||
7.4162 7.4162 8.3730 9.6362 24.4638 24.8674
|
||||
|
||||
the Fermi energy is 8.1777 ev
|
||||
|
||||
! total energy = -4.18634465 Ry
|
||||
Harris-Foulkes estimate = -4.18634465 Ry
|
||||
estimated scf accuracy < 3.7E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 2.93961046 Ry
|
||||
hartree contribution = 0.01002921 Ry
|
||||
xc contribution = -1.63479858 Ry
|
||||
ewald contribution = -5.50183453 Ry
|
||||
smearing contrib. (-TS) = 0.00064879 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file aluminum.save
|
||||
|
||||
init_run : 0.04s CPU 0.02s WALL ( 1 calls)
|
||||
electrons : 0.39s CPU 0.20s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.33s CPU 0.17s WALL ( 5 calls)
|
||||
sum_band : 0.06s CPU 0.03s WALL ( 5 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU 0.01s WALL ( 319 calls)
|
||||
cegterg : 0.32s CPU 0.17s WALL ( 145 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.25s CPU 0.14s WALL ( 461 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 287 calls)
|
||||
cdiaghg : 0.06s CPU 0.02s WALL ( 403 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:pot : 0.24s CPU 0.14s WALL ( 461 calls)
|
||||
h_psi:calbec : 0.00s CPU 0.00s WALL ( 461 calls)
|
||||
vloc_psi : 0.24s CPU 0.14s WALL ( 461 calls)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 461 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 461 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 21 calls)
|
||||
fftw : 0.26s CPU 0.15s WALL ( 5490 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatter : 0.02s CPU 0.01s WALL ( 5511 calls)
|
||||
|
||||
PWSCF : 0.55s CPU 0.28s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:50:16 25Jul2017
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,21 @@
|
|||
lambda = 0.292209 ( 0.292210 ) <log w>= 392.169 K N(Ef)= 1.339210 at degauss= 0.005
|
||||
lambda = 0.434897 ( 0.435054 ) <log w>= 352.859 K N(Ef)= 1.881761 at degauss= 0.010
|
||||
lambda = 0.426162 ( 0.426485 ) <log w>= 341.089 K N(Ef)= 2.123229 at degauss= 0.015
|
||||
lambda = 0.397723 ( 0.398071 ) <log w>= 336.034 K N(Ef)= 2.249739 at degauss= 0.020
|
||||
lambda = 0.376434 ( 0.376754 ) <log w>= 332.234 K N(Ef)= 2.329803 at degauss= 0.025
|
||||
lambda = 0.366955 ( 0.367242 ) <log w>= 328.919 K N(Ef)= 2.396029 at degauss= 0.030
|
||||
lambda = 0.366119 ( 0.366383 ) <log w>= 326.236 K N(Ef)= 2.455226 at degauss= 0.035
|
||||
lambda = 0.370428 ( 0.370681 ) <log w>= 324.210 K N(Ef)= 2.507873 at degauss= 0.040
|
||||
lambda = 0.376898 ( 0.377147 ) <log w>= 322.720 K N(Ef)= 2.552966 at degauss= 0.045
|
||||
lambda = 0.383794 ( 0.384041 ) <log w>= 321.634 K N(Ef)= 2.589582 at degauss= 0.050
|
||||
lambda omega_log T_c
|
||||
0.29221 392.169 0.145
|
||||
0.43490 352.859 2.311
|
||||
0.42616 341.089 2.017
|
||||
0.39772 336.034 1.365
|
||||
0.37643 332.234 0.968
|
||||
0.36695 328.919 0.812
|
||||
0.36612 326.236 0.793
|
||||
0.37043 324.210 0.852
|
||||
0.37690 322.720 0.948
|
||||
0.38379 321.634 1.057
|
||||
|
|
@ -0,0 +1,23 @@
|
|||
|
||||
Program MATDYN v.6.1 (svn rev. 13615) starts on 25Jul2017 at 10:58:21
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
Message from routine matdyn:
|
||||
Z* not found in file Al444.fc, TO-LO splitting at q=0 will be absent!
|
||||
A direction for q was not specified:TO-LO splitting will be absent
|
||||
|
||||
MATDYN : 1.00s CPU 0.50s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:58:22 25Jul2017
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,419 @@
|
|||
|
||||
Program MATDYN v.6.1 (svn rev. 13615) starts on 25Jul2017 at 10:58:21
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
Message from routine matdyn:
|
||||
Z* not found in file Al444.fc, TO-LO splitting at q=0 will be absent!
|
||||
A direction for q was not specified:TO-LO splitting will be absent
|
||||
Message from routine matdyn:
|
||||
Z* not found in file Al444.fc, TO-LO splitting at q=0 will be absent!
|
||||
A direction for q was not specified:TO-LO splitting will be absent
|
||||
|
||||
Gamma lines for all modes [Rydberg]
|
||||
|
||||
Broadening 0.0050
|
||||
1
|
||||
-0.000000000-0.000000000-0.000000000
|
||||
2
|
||||
-0.000000729-0.000000729-0.000000866
|
||||
3
|
||||
-0.000001456-0.000001456-0.000001807
|
||||
4
|
||||
-0.000000727-0.000000727-0.000001031
|
||||
5
|
||||
0.000000002 0.000000002 0.000000034
|
||||
6
|
||||
-0.000001318-0.000001318-0.000001106
|
||||
7
|
||||
0.000000348 0.000000348 0.000000006
|
||||
8
|
||||
-0.000001309-0.000002087-0.000000788
|
||||
9
|
||||
0.000000096 0.000000368 0.000000850
|
||||
10
|
||||
0.000001704 0.000002007 0.000001949
|
||||
11
|
||||
0.000000000 0.000000000 0.000000001
|
||||
12
|
||||
0.000001734 0.000001734 0.000002079
|
||||
13
|
||||
0.000000011 0.000000011 0.000000446
|
||||
14
|
||||
-0.000001687-0.000001687-0.000001469
|
||||
15
|
||||
-0.000000000-0.000000000-0.000000000
|
||||
16
|
||||
-0.000001655-0.000001449-0.000000715
|
||||
17
|
||||
-0.000003275-0.000002787 0.000006276
|
||||
18
|
||||
-0.000002542-0.000002004 0.000017244
|
||||
19
|
||||
0.000000213 0.000000930 0.000036998
|
||||
Broadening 0.0100
|
||||
1
|
||||
-0.000000000-0.000000000-0.000000000
|
||||
2
|
||||
-0.000000123-0.000000123-0.000001225
|
||||
3
|
||||
-0.000000098-0.000000098-0.000002894
|
||||
4
|
||||
0.000000324 0.000000324-0.000001960
|
||||
5
|
||||
0.000000570 0.000000570 0.000001398
|
||||
6
|
||||
0.000001221 0.000001221 0.000005411
|
||||
7
|
||||
0.000003696 0.000003696 0.000004829
|
||||
8
|
||||
0.000001054 0.000000317 0.000007398
|
||||
9
|
||||
0.000000983 0.000003322 0.000008491
|
||||
10
|
||||
0.000001868 0.000004238 0.000005290
|
||||
11
|
||||
0.000000299 0.000000299 0.000001933
|
||||
12
|
||||
0.000001818 0.000001818 0.000006290
|
||||
13
|
||||
0.000000139 0.000000139 0.000005093
|
||||
14
|
||||
-0.000001540-0.000001540 0.000000767
|
||||
15
|
||||
-0.000000000-0.000000000-0.000000000
|
||||
16
|
||||
-0.000002056-0.000000318 0.000000244
|
||||
17
|
||||
-0.000004046-0.000000902 0.000008030
|
||||
18
|
||||
-0.000003075-0.000000891 0.000018222
|
||||
19
|
||||
0.000000841 0.000001874 0.000034453
|
||||
Broadening 0.0150
|
||||
1
|
||||
-0.000000000-0.000000000-0.000000000
|
||||
2
|
||||
0.000000094 0.000000094-0.000000939
|
||||
3
|
||||
0.000000412 0.000000412-0.000002233
|
||||
4
|
||||
0.000000841 0.000000841-0.000001296
|
||||
5
|
||||
0.000001115 0.000001115 0.000002316
|
||||
6
|
||||
0.000002137 0.000002137 0.000009628
|
||||
7
|
||||
0.000003917 0.000003917 0.000011207
|
||||
8
|
||||
0.000001898 0.000001663 0.000011620
|
||||
9
|
||||
0.000001414 0.000003713 0.000010738
|
||||
10
|
||||
0.000001802 0.000003694 0.000007810
|
||||
11
|
||||
0.000000779 0.000000779 0.000005489
|
||||
12
|
||||
0.000001459 0.000001459 0.000007344
|
||||
13
|
||||
0.000000190 0.000000190 0.000005645
|
||||
14
|
||||
-0.000001016-0.000001016 0.000001224
|
||||
15
|
||||
-0.000000000-0.000000000-0.000000000
|
||||
16
|
||||
-0.000001529 0.000000133 0.000000448
|
||||
17
|
||||
-0.000003027 0.000000277 0.000006166
|
||||
18
|
||||
-0.000002314 0.000000445 0.000013180
|
||||
19
|
||||
0.000000778 0.000002938 0.000024201
|
||||
Broadening 0.0200
|
||||
1
|
||||
0.000000000 0.000000000 0.000000000
|
||||
2
|
||||
0.000000121 0.000000121-0.000000666
|
||||
3
|
||||
0.000000447 0.000000447-0.000001508
|
||||
4
|
||||
0.000000863 0.000000863-0.000000454
|
||||
5
|
||||
0.000001271 0.000001271 0.000003047
|
||||
6
|
||||
0.000002488 0.000002488 0.000010791
|
||||
7
|
||||
0.000003643 0.000003643 0.000012790
|
||||
8
|
||||
0.000002186 0.000002202 0.000012441
|
||||
9
|
||||
0.000001616 0.000003443 0.000011338
|
||||
10
|
||||
0.000001725 0.000003080 0.000009027
|
||||
11
|
||||
0.000000963 0.000000963 0.000007309
|
||||
12
|
||||
0.000001220 0.000001220 0.000007356
|
||||
13
|
||||
0.000000220 0.000000220 0.000005312
|
||||
14
|
||||
-0.000000702-0.000000702 0.000001186
|
||||
15
|
||||
0.000000000 0.000000000 0.000000000
|
||||
16
|
||||
-0.000001117 0.000000212 0.000000457
|
||||
17
|
||||
-0.000002213 0.000000618 0.000004808
|
||||
18
|
||||
-0.000001688 0.000000975 0.000009960
|
||||
19
|
||||
0.000000651 0.000003493 0.000018169
|
||||
Broadening 0.0250
|
||||
1
|
||||
-0.000000000-0.000000000-0.000000000
|
||||
2
|
||||
0.000000099 0.000000099-0.000000388
|
||||
3
|
||||
0.000000378 0.000000378-0.000000680
|
||||
4
|
||||
0.000000802 0.000000802 0.000000678
|
||||
5
|
||||
0.000001344 0.000001344 0.000004022
|
||||
6
|
||||
0.000002670 0.000002670 0.000010765
|
||||
7
|
||||
0.000003445 0.000003445 0.000012160
|
||||
8
|
||||
0.000002321 0.000002464 0.000011957
|
||||
9
|
||||
0.000001672 0.000003165 0.000011283
|
||||
10
|
||||
0.000001616 0.000002682 0.000009668
|
||||
11
|
||||
0.000001051 0.000001051 0.000008455
|
||||
12
|
||||
0.000001052 0.000001052 0.000007341
|
||||
13
|
||||
0.000000242 0.000000242 0.000005086
|
||||
14
|
||||
-0.000000490-0.000000490 0.000001165
|
||||
15
|
||||
-0.000000000-0.000000000-0.000000000
|
||||
16
|
||||
-0.000000800 0.000000181 0.000000524
|
||||
17
|
||||
-0.000001568 0.000000608 0.000004203
|
||||
18
|
||||
-0.000001170 0.000001039 0.000008324
|
||||
19
|
||||
0.000000555 0.000003588 0.000014862
|
||||
Broadening 0.0300
|
||||
1
|
||||
-0.000000000-0.000000000-0.000000000
|
||||
2
|
||||
0.000000074 0.000000074-0.000000142
|
||||
3
|
||||
0.000000320 0.000000320 0.000000082
|
||||
4
|
||||
0.000000778 0.000000778 0.000001776
|
||||
5
|
||||
0.000001431 0.000001431 0.000004993
|
||||
6
|
||||
0.000002781 0.000002781 0.000010524
|
||||
7
|
||||
0.000003303 0.000003303 0.000011189
|
||||
8
|
||||
0.000002399 0.000002637 0.000011322
|
||||
9
|
||||
0.000001701 0.000003011 0.000011158
|
||||
10
|
||||
0.000001539 0.000002452 0.000010088
|
||||
11
|
||||
0.000001105 0.000001105 0.000009216
|
||||
12
|
||||
0.000000945 0.000000945 0.000007463
|
||||
13
|
||||
0.000000263 0.000000263 0.000005102
|
||||
14
|
||||
-0.000000346-0.000000346 0.000001233
|
||||
15
|
||||
-0.000000000-0.000000000-0.000000000
|
||||
16
|
||||
-0.000000575 0.000000137 0.000000648
|
||||
17
|
||||
-0.000001106 0.000000545 0.000004075
|
||||
18
|
||||
-0.000000793 0.000001028 0.000007634
|
||||
19
|
||||
0.000000500 0.000003647 0.000013157
|
||||
Broadening 0.0350
|
||||
1
|
||||
0.000000000 0.000000000 0.000000000
|
||||
2
|
||||
0.000000063 0.000000063 0.000000051
|
||||
3
|
||||
0.000000304 0.000000304 0.000000687
|
||||
4
|
||||
0.000000808 0.000000808 0.000002666
|
||||
5
|
||||
0.000001536 0.000001536 0.000005800
|
||||
6
|
||||
0.000002842 0.000002842 0.000010396
|
||||
7
|
||||
0.000003189 0.000003189 0.000010535
|
||||
8
|
||||
0.000002446 0.000002763 0.000010930
|
||||
9
|
||||
0.000001735 0.000002959 0.000011142
|
||||
10
|
||||
0.000001497 0.000002325 0.000010407
|
||||
11
|
||||
0.000001139 0.000001139 0.000009728
|
||||
12
|
||||
0.000000878 0.000000878 0.000007697
|
||||
13
|
||||
0.000000283 0.000000283 0.000005302
|
||||
14
|
||||
-0.000000248-0.000000248 0.000001371
|
||||
15
|
||||
0.000000000 0.000000000 0.000000000
|
||||
16
|
||||
-0.000000427 0.000000116 0.000000796
|
||||
17
|
||||
-0.000000806 0.000000530 0.000004191
|
||||
18
|
||||
-0.000000553 0.000001057 0.000007442
|
||||
19
|
||||
0.000000470 0.000003759 0.000012318
|
||||
Broadening 0.0400
|
||||
1
|
||||
0.000000000 0.000000000 0.000000000
|
||||
2
|
||||
0.000000065 0.000000065 0.000000197
|
||||
3
|
||||
0.000000326 0.000000326 0.000001150
|
||||
4
|
||||
0.000000873 0.000000873 0.000003353
|
||||
5
|
||||
0.000001641 0.000001641 0.000006439
|
||||
6
|
||||
0.000002867 0.000002867 0.000010419
|
||||
7
|
||||
0.000003095 0.000003095 0.000010251
|
||||
8
|
||||
0.000002473 0.000002855 0.000010801
|
||||
9
|
||||
0.000001769 0.000002968 0.000011235
|
||||
10
|
||||
0.000001470 0.000002254 0.000010686
|
||||
11
|
||||
0.000001159 0.000001159 0.000010118
|
||||
12
|
||||
0.000000829 0.000000829 0.000008003
|
||||
13
|
||||
0.000000297 0.000000297 0.000005608
|
||||
14
|
||||
-0.000000179-0.000000179 0.000001549
|
||||
15
|
||||
0.000000000 0.000000000 0.000000000
|
||||
16
|
||||
-0.000000332 0.000000120 0.000000950
|
||||
17
|
||||
-0.000000621 0.000000561 0.000004414
|
||||
18
|
||||
-0.000000412 0.000001122 0.000007484
|
||||
19
|
||||
0.000000448 0.000003894 0.000011902
|
||||
Broadening 0.0450
|
||||
1
|
||||
0.000000000-0.000000000 0.000000000
|
||||
2
|
||||
0.000000077 0.000000077 0.000000309
|
||||
3
|
||||
0.000000369 0.000000369 0.000001503
|
||||
4
|
||||
0.000000951 0.000000951 0.000003878
|
||||
5
|
||||
0.000001730 0.000001730 0.000006941
|
||||
6
|
||||
0.000002867 0.000002867 0.000010535
|
||||
7
|
||||
0.000003018 0.000003018 0.000010201
|
||||
8
|
||||
0.000002488 0.000002925 0.000010841
|
||||
9
|
||||
0.000001797 0.000003005 0.000011394
|
||||
10
|
||||
0.000001446 0.000002210 0.000010933
|
||||
11
|
||||
0.000001165 0.000001165 0.000010432
|
||||
12
|
||||
0.000000783 0.000000783 0.000008334
|
||||
13
|
||||
0.000000301 0.000000301 0.000005959
|
||||
14
|
||||
-0.000000127-0.000000127 0.000001743
|
||||
15
|
||||
0.000000000-0.000000000 0.000000000
|
||||
16
|
||||
-0.000000271 0.000000141 0.000001098
|
||||
17
|
||||
-0.000000509 0.000000620 0.000004670
|
||||
18
|
||||
-0.000000338 0.000001200 0.000007618
|
||||
19
|
||||
0.000000425 0.000004017 0.000011668
|
||||
Broadening 0.0500
|
||||
1
|
||||
0.000000000 0.000000000 0.000000000
|
||||
2
|
||||
0.000000093 0.000000093 0.000000396
|
||||
3
|
||||
0.000000420 0.000000420 0.000001775
|
||||
4
|
||||
0.000001025 0.000001025 0.000004280
|
||||
5
|
||||
0.000001796 0.000001796 0.000007330
|
||||
6
|
||||
0.000002853 0.000002853 0.000010685
|
||||
7
|
||||
0.000002955 0.000002955 0.000010261
|
||||
8
|
||||
0.000002496 0.000002977 0.000010957
|
||||
9
|
||||
0.000001815 0.000003049 0.000011572
|
||||
10
|
||||
0.000001416 0.000002177 0.000011139
|
||||
11
|
||||
0.000001157 0.000001157 0.000010675
|
||||
12
|
||||
0.000000737 0.000000737 0.000008652
|
||||
13
|
||||
0.000000298 0.000000298 0.000006310
|
||||
14
|
||||
-0.000000087-0.000000087 0.000001934
|
||||
15
|
||||
0.000000000 0.000000000 0.000000000
|
||||
16
|
||||
-0.000000230 0.000000170 0.000001235
|
||||
17
|
||||
-0.000000442 0.000000688 0.000004919
|
||||
18
|
||||
-0.000000304 0.000001272 0.000007772
|
||||
19
|
||||
0.000000399 0.000004111 0.000011503
|
||||
|
||||
MATDYN : 0.04s CPU 0.02s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:58:21 25Jul2017
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,160 @@
|
|||
|
||||
Program Q2R v.6.1 (svn rev. 13615) starts on 25Jul2017 at 10:58:21
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
|
||||
reading grid info from file al.dyn0
|
||||
reading force constants from file al.dyn1
|
||||
Dielectric Tensor not found
|
||||
nqs= 1
|
||||
q= 0.00000000 0.00000000 0.00000000
|
||||
reading force constants from file al.dyn2
|
||||
nqs= 8
|
||||
q= -0.25000000 0.25000000 -0.25000000
|
||||
q= 0.25000000 -0.25000000 -0.25000000
|
||||
q= 0.25000000 -0.25000000 0.25000000
|
||||
q= 0.25000000 0.25000000 0.25000000
|
||||
q= -0.25000000 -0.25000000 -0.25000000
|
||||
q= -0.25000000 -0.25000000 0.25000000
|
||||
q= -0.25000000 0.25000000 0.25000000
|
||||
q= 0.25000000 0.25000000 -0.25000000
|
||||
reading force constants from file al.dyn3
|
||||
nqs= 4
|
||||
q= 0.50000000 -0.50000000 0.50000000
|
||||
q= 0.50000000 0.50000000 0.50000000
|
||||
q= -0.50000000 0.50000000 0.50000000
|
||||
q= 0.50000000 0.50000000 -0.50000000
|
||||
reading force constants from file al.dyn4
|
||||
nqs= 6
|
||||
q= 0.00000000 0.50000000 0.00000000
|
||||
q= 0.00000000 -0.50000000 0.00000000
|
||||
q= 0.50000000 0.00000000 0.00000000
|
||||
q= 0.00000000 0.00000000 0.50000000
|
||||
q= 0.00000000 0.00000000 -0.50000000
|
||||
q= -0.50000000 0.00000000 0.00000000
|
||||
reading force constants from file al.dyn5
|
||||
nqs= 24
|
||||
q= 0.75000000 -0.25000000 0.75000000
|
||||
q= 0.75000000 -0.25000000 -0.75000000
|
||||
q= -0.75000000 -0.25000000 -0.75000000
|
||||
q= -0.75000000 -0.25000000 0.75000000
|
||||
q= -0.75000000 0.25000000 -0.75000000
|
||||
q= -0.25000000 0.75000000 -0.75000000
|
||||
q= -0.75000000 0.75000000 -0.25000000
|
||||
q= 0.75000000 0.25000000 0.75000000
|
||||
q= -0.75000000 0.25000000 0.75000000
|
||||
q= 0.75000000 0.25000000 -0.75000000
|
||||
q= -0.75000000 0.75000000 0.25000000
|
||||
q= -0.25000000 0.75000000 0.75000000
|
||||
q= 0.25000000 0.75000000 -0.75000000
|
||||
q= -0.25000000 -0.75000000 -0.75000000
|
||||
q= 0.75000000 0.75000000 -0.25000000
|
||||
q= 0.75000000 -0.75000000 0.25000000
|
||||
q= -0.75000000 -0.75000000 -0.25000000
|
||||
q= 0.25000000 -0.75000000 0.75000000
|
||||
q= -0.75000000 -0.75000000 0.25000000
|
||||
q= 0.25000000 0.75000000 0.75000000
|
||||
q= -0.25000000 -0.75000000 0.75000000
|
||||
q= 0.75000000 0.75000000 0.25000000
|
||||
q= 0.25000000 -0.75000000 -0.75000000
|
||||
q= 0.75000000 -0.75000000 -0.25000000
|
||||
reading force constants from file al.dyn6
|
||||
nqs= 12
|
||||
q= 0.50000000 0.00000000 0.50000000
|
||||
q= -0.50000000 0.00000000 0.50000000
|
||||
q= -0.50000000 0.00000000 -0.50000000
|
||||
q= 0.50000000 0.00000000 -0.50000000
|
||||
q= 0.00000000 0.50000000 -0.50000000
|
||||
q= -0.50000000 0.50000000 0.00000000
|
||||
q= 0.00000000 0.50000000 0.50000000
|
||||
q= 0.00000000 -0.50000000 -0.50000000
|
||||
q= 0.50000000 0.50000000 0.00000000
|
||||
q= 0.50000000 -0.50000000 0.00000000
|
||||
q= -0.50000000 -0.50000000 0.00000000
|
||||
q= 0.00000000 -0.50000000 0.50000000
|
||||
reading force constants from file al.dyn7
|
||||
nqs= 3
|
||||
q= 0.00000000 -1.00000000 0.00000000
|
||||
q= -1.00000000 0.00000000 0.00000000
|
||||
q= 0.00000000 0.00000000 -1.00000000
|
||||
reading force constants from file al.dyn8
|
||||
nqs= 6
|
||||
q= -0.50000000 -1.00000000 0.00000000
|
||||
q= 0.00000000 1.00000000 0.50000000
|
||||
q= 0.00000000 -1.00000000 -0.50000000
|
||||
q= 0.50000000 1.00000000 0.00000000
|
||||
q= -1.00000000 -0.50000000 0.00000000
|
||||
q= 0.00000000 -0.50000000 -1.00000000
|
||||
|
||||
q-space grid ok, #points = 64
|
||||
|
||||
fft-check success (sum of imaginary terms < 10^-12)
|
||||
|
||||
Preparing gamma for a2F
|
||||
|
||||
|
||||
Broadening = 0.005
|
||||
q-space grid ok, #points = 64
|
||||
|
||||
fft-check success (sum of imaginary terms < 10^-12)
|
||||
|
||||
Broadening = 0.010
|
||||
q-space grid ok, #points = 64
|
||||
|
||||
fft-check success (sum of imaginary terms < 10^-12)
|
||||
|
||||
Broadening = 0.015
|
||||
q-space grid ok, #points = 64
|
||||
|
||||
fft-check success (sum of imaginary terms < 10^-12)
|
||||
|
||||
Broadening = 0.020
|
||||
q-space grid ok, #points = 64
|
||||
|
||||
fft-check success (sum of imaginary terms < 10^-12)
|
||||
|
||||
Broadening = 0.025
|
||||
q-space grid ok, #points = 64
|
||||
|
||||
fft-check success (sum of imaginary terms < 10^-12)
|
||||
|
||||
Broadening = 0.030
|
||||
q-space grid ok, #points = 64
|
||||
|
||||
fft-check success (sum of imaginary terms < 10^-12)
|
||||
|
||||
Broadening = 0.035
|
||||
q-space grid ok, #points = 64
|
||||
|
||||
fft-check success (sum of imaginary terms < 10^-12)
|
||||
|
||||
Broadening = 0.040
|
||||
q-space grid ok, #points = 64
|
||||
|
||||
fft-check success (sum of imaginary terms < 10^-12)
|
||||
|
||||
Broadening = 0.045
|
||||
q-space grid ok, #points = 64
|
||||
|
||||
fft-check success (sum of imaginary terms < 10^-12)
|
||||
|
||||
Broadening = 0.050
|
||||
q-space grid ok, #points = 64
|
||||
|
||||
fft-check success (sum of imaginary terms < 10^-12)
|
||||
|
||||
Q2R : 0.03s CPU 0.02s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:58:21 25Jul2017
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,20 @@
|
|||
10 0.12 1 ! emax (something more than highest phonon mode in THz), degauss, smearing method
|
||||
8 ! Number of q-points for which EPC is calculated,
|
||||
0.0000000 0.0000000 0.0000000 1.00 ! the first q-point, use kpoints.x program to calculate
|
||||
-0.2500000 -0.2500000 0.2500000 8.00 ! q-points and their weight
|
||||
-0.5000000 -0.5000000 0.5000000 4.00 !
|
||||
0.0000000 0.0000000 0.5000000 6.00 ! 4th q-point, qx,qy,qz
|
||||
-0.2500000 -0.2500000 0.7500000 24.00 !
|
||||
-0.5000000 -0.5000000 1.0000000 12.00 !
|
||||
0.0000000 0.0000000 1.0000000 3.00 !
|
||||
-0.5000000 0.0000000 1.0000000 6.00 ! the last q-point
|
||||
elph_dir/elph.inp_lambda.1 ! elph output file names,
|
||||
elph_dir/elph.inp_lambda.2 ! in the same order as the q-points before
|
||||
elph_dir/elph.inp_lambda.3
|
||||
elph_dir/elph.inp_lambda.4
|
||||
elph_dir/elph.inp_lambda.5
|
||||
elph_dir/elph.inp_lambda.6
|
||||
elph_dir/elph.inp_lambda.7
|
||||
elph_dir/elph.inp_lambda.8
|
||||
0.10 ! \mu the Coloumb coefficient in the modified
|
||||
! Allen-Dynes formula for T_c (via \omega_log)
|
||||
|
|
@ -0,0 +1,5 @@
|
|||
&input
|
||||
asr='simple', amass(1)=26.98,
|
||||
flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.true.
|
||||
fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50
|
||||
/
|
||||
|
|
@ -0,0 +1,24 @@
|
|||
&input
|
||||
asr='simple', amass(1)=26.98,
|
||||
flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.false.
|
||||
/
|
||||
19
|
||||
0.000 0.0 0.0 0.0
|
||||
0.125 0.0 0.0 0.0
|
||||
0.250 0.0 0.0 0.0
|
||||
0.375 0.0 0.0 0.0
|
||||
0.500 0.0 0.0 0.0
|
||||
0.750 0.0 0.0 0.0
|
||||
1.000 0.0 0.0 0.0
|
||||
0.825 0.125 0.125 0.0
|
||||
0.750 0.250 0.250 0.0
|
||||
0.625 0.375 0.375 0.0
|
||||
0.500 0.500 0.500 0.0
|
||||
0.325 0.325 0.325 0.0
|
||||
0.250 0.250 0.250 0.0
|
||||
0.125 0.125 0.125 0.0
|
||||
0.000 0.000 0.000 0.0
|
||||
0.125 0.125 0.000 0.0
|
||||
0.250 0.250 0.000 0.0
|
||||
0.325 0.325 0.000 0.0
|
||||
0.500 0.500 0.000 0.0
|
||||
|
|
@ -0,0 +1,3 @@
|
|||
&input
|
||||
zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.
|
||||
/
|
||||
|
|
@ -37,5 +37,32 @@ then
|
|||
then
|
||||
cat $3
|
||||
fi
|
||||
elif [[ "$1" == "3" ]]
|
||||
then
|
||||
echo "Running Q2R ..."
|
||||
echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/q2r.x < $2 > $3 2> $4"
|
||||
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/q2r.x < $2 > $3 2> $4
|
||||
if [[ -e CRASH ]]
|
||||
then
|
||||
cat $3
|
||||
fi
|
||||
elif [[ "$1" == "4" ]]
|
||||
then
|
||||
echo "Running MATDYN ..."
|
||||
echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/matdyn.x < $2 > $3 2> $4"
|
||||
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/matdyn.x < $2 > $3 2> $4
|
||||
if [[ -e CRASH ]]
|
||||
then
|
||||
cat $3
|
||||
fi
|
||||
elif [[ "$1" == "5" ]]
|
||||
then
|
||||
echo "Running LAMBDA ..."
|
||||
echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/lambda.x < $2 > $3 2> $4"
|
||||
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/lambda.x < $2 > $3 2> $4
|
||||
if [[ -e CRASH ]]
|
||||
then
|
||||
cat $3
|
||||
fi
|
||||
fi
|
||||
|
||||
|
|
|
|||
|
|
@ -38,6 +38,10 @@ tolerance = ( (1.0e-6, 5.0e-3, 'e1'),
|
|||
(1.0e-1, 1.0e-3, 'p1'),
|
||||
(5.0e-2, 5.0e-3, 'diel'),
|
||||
(5.0e-2, 5.0e-3, 'born'),
|
||||
(5.0e-4, 5.0e-4, 'dos'),
|
||||
(5.0e-4, 5.0e-4, 'lambda'),
|
||||
(5.0e-4, 5.0e-4, 'lambda2'),
|
||||
(1.0e-6, 1.0e-6, 'qpt'),
|
||||
(2.0e+0, 6.0e-2, 'phfreq'))
|
||||
skip_program = grep
|
||||
skip_args = 'not present in this version'
|
||||
|
|
|
|||
Loading…
Reference in New Issue