[Q-e-developers] Problem of calculation of electron-phonon coupling matrix elements
ylniu at iccas.ac.cn
ylniu at iccas.ac.cn
Wed Sep 3 12:38:32 CEST 2014
Dear all,
I modified the Quantum Espresso to output the electron-phonon coupling matrix elements.
For test, I added the following code into the souce code file PHonon/PH/elphon.f90
===================== PHonon/PH/elphon.f90 =========================
...
33 USE io_global, ONLY: ionode
...
306 if (ionode) write(81,'(2es25.15)') elphmat
...
====================================================================
But the results were different for different number of CPUs (q: 2, irr: 2).
(
======================= ph.in =====================================
elph test
&inputph
tr2_ph = 1.0d-12
prefix = graphene
fildyn = graphene.dyn
fildvscf = "graphene.dvscf"
outdir = "./scratch"
ldisp = .true.
trans = .true.
recover = .false.
amass(1) = 12.01078
electron_phonon = interpolated
start_q = 2
last_q = 2
start_irr = 2
last_irr = 2
nq1 = 4
nq2 = 4
nq3 = 1
/
====================================================================
)
My question is how can I get same el_ph_mat (electron-phonon coupling matrix elements)
when I use different cpus?
For 1 cpu:
=========================== fort.81 ================================
1 2.111912598770554E-01 -6.122639691709350E-02
2 5.646932759590451E-01 1.045595099527000E-01
3 1.436535775520254E-10 1.083914503494771E-11
4 1.094600778801666E-09 2.504425167943168E-11
5 7.406599464895909E-03 -5.581622507957913E-04
6 3.942451213059297E-11 7.370401683617228E-12
7 -9.974265984403387E-05 -2.139288784503638E-02
8 3.052548739767885E-02 1.640485990372430E-02
9 -7.681900372094940E-11 6.161802834776561E-11
10 8.557927431341962E-11 1.277138964601295E-10
11 3.178778299742998E-03 1.780936714147213E-02
12 -2.313869774610804E-08 -3.323111134144729E-09
13 -1.051576778201094E-01 4.251159246757611E-01
14 -1.026152360177541E-10 -4.531254820717961E-11
15 3.982685844382961E-02 7.995931830909098E-02
16 -8.740606048333697E-11 7.298086675600054E-11
17 6.622031149305701E-11 -3.157736485190878E-11
18 2.573175847093366E-03 -1.137866938049060E-03
19 2.295305517972012E-02 -4.483954632608098E-02
20 -2.000200445129395E-11 -3.772488498091808E-11
====================================================================
For 2 cpu2:
=========================== fort.81 ================================
1 -2.121388054865546E-01 -5.785768025260994E-02
2 -4.419400133461050E-01 -3.667423421446154E-01
3 -8.808838259990732E-12 -2.170332412865152E-11
4 -1.955122727126737E-10 -9.647281124999796E-10
5 7.408874237136150E-03 -5.272362799164949E-04
6 5.779954654729292E-12 1.007403277542557E-11
7 -1.854532980357099E-02 -1.066184835345434E-02
8 -3.465409530304538E-02 2.505231280653718E-04
9 -2.153588354036421E-12 2.118436676672506E-12
10 1.266670046405443E-11 2.339256224262198E-11
11 -1.668690509592920E-02 6.987643133170195E-03
12 -6.776197927390573E-11 2.339056658431926E-08
13 1.175445896610968E-01 4.218586406365152E-01
14 -2.463043811994011E-11 -1.676870038427847E-11
15 -2.582075285123000E-02 -8.551695002500706E-02
16 7.494644308684727E-11 -9.442933058538721E-13
17 -2.975030897848215E-12 1.316728289461655E-11
18 -2.194224142005811E-03 -1.762019256332976E-03
19 -5.032454009263448E-02 -2.218677935776754E-03
20 2.533689991702891E-11 3.969460625376762E-11
====================================================================
I check the scratch file:
scratch/graphene.save/K00001
The eigenvalues in eigenval.xml are different too. So I guess the wavefucntions
in evc are different. Maybe this is one reason for different el_ph_mat.
For 1 cpu:
=========================== eigenval.xml ===========================
1 <?xml version="1.0"?>
2 <?iotk version="1.2.0"?>
3 <?iotk file_version="1.0"?>
4 <?iotk binary="F"?>
5 <?iotk qe_syntax="F"?>
6 <Root>
7 <INFO nbnd="40" ik="1"/>
8 <UNITS_FOR_ENERGIES UNITS="Hartree"/>
9 <EIGENVALUES type="real" size="40">
10 -9.372967763235482E-001
11 -2.859114711106425E-001
12 2.423809457262652E-002
13 3.936657793790457E-002
14 3.936658173590124E-002
15 9.971894818709115E-002
16 1.190274661273175E-001
17 2.257048498897421E-001
18 3.329934680466993E-001
19 3.454525069461828E-001
20 3.454525104092048E-001
====================================================================
For 2 cpu2:
=========================== eigenval.xml ===========================
1 <?xml version="1.0"?>
2 <?iotk version="1.2.0"?>
3 <?iotk file_version="1.0"?>
4 <?iotk binary="F"?>
5 <?iotk qe_syntax="F"?>
6 <Root>
7 <INFO nbnd="40" ik="1"/>
8 <UNITS_FOR_ENERGIES UNITS="Hartree"/>
9 <EIGENVALUES type="real" size="40">
10 -9.372956079934280E-001
11 -2.859105837217967E-001
12 2.423788487560791E-002
13 3.936777622696248E-002
14 3.936778002499225E-002
15 9.971873811833652E-002
16 1.190272536967113E-001
17 2.257059978019067E-001
18 3.329933593817723E-001
19 3.454536601077474E-001
20 3.454536635707072E-001
====================================================================
I compiled Quantum Espresso with external scalapack.
Attatched
======================= scf.in =====================================
&control
calculation = 'scf'
restart_mode = 'from_scratch',
wf_collect = .true.
tstress = .true.
tprnfor = .true.
prefix = 'graphene',
pseudo_dir = './pseudo',
outdir = './scratch'
/
&system
ibrav = 4
a = 2.4637
b = 2.4637
c = 10.0000
cosab = -0.5
cosbc = 0.0
cosac = 0.0
nbnd = 40
nat = 2
ntyp = 1
ecutwfc = 10
ecutrho = 40
occupations = 'smearing'
smearing = 'mp'
degauss = 0.01
london = .true.
/
&electrons
diagonalization = 'david'
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
C 12.01078 C.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
C 0.666666667 0.333333333 0.000000000
C 0.333333333 0.666666667 0.000000000
K_POINTS {automatic}
8 8 1 0 0 0
====================================================================
======================= nscf.fit.in ================================
&control
calculation = 'nscf'
restart_mode = 'from_scratch',
wf_collect = .true.
tstress = .true.
tprnfor = .true.
prefix = 'graphene',
pseudo_dir = './pseudo',
outdir = './scratch'
/
&system
ibrav = 4
a = 2.4637
b = 2.4637
c = 10.0000
cosab = -0.5
cosbc = 0.0
cosac = 0.0
nbnd = 40
nat = 2
ntyp = 1
ecutwfc = 10
ecutrho = 40
occupations = 'smearing'
smearing = 'mp'
degauss = 0.01
london = .true.
la2F = .true.
/
&electrons
diagonalization = 'david'
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
C 12.01078 C.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
C 0.666666667 0.333333333 0.000000000
C 0.333333333 0.666666667 0.000000000
K_POINTS {automatic}
8 8 1 0 0 0
====================================================================
======================= nscf.in ====================================
&control
calculation = 'scf'
restart_mode = 'from_scratch',
wf_collect = .true.
tstress = .true.
tprnfor = .true.
prefix = 'graphene',
pseudo_dir = './pseudo',
outdir = './scratch'
/
&system
ibrav = 4
a = 2.4637
b = 2.4637
c = 10.0000
cosab = -0.5
cosbc = 0.0
cosac = 0.0
nbnd = 40
nat = 2
ntyp = 1
ecutwfc = 10
ecutrho = 40
occupations = 'smearing'
smearing = 'mp'
degauss = 0.01
london = .true.
/
&electrons
diagonalization = 'david'
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
C 12.01078 C.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
C 0.666666667 0.333333333 0.000000000
C 0.333333333 0.666666667 0.000000000
K_POINTS {automatic}
4 4 1 0 0 0
====================================================================
======================= ph.in =====================================
elph test
&inputph
tr2_ph = 1.0d-12
prefix = graphene
fildyn = graphene.dyn
fildvscf = "graphene.dvscf"
outdir = "./scratch"
ldisp = .true.
trans = .true.
recover = .false.
amass(1) = 12.01078
electron_phonon = interpolated
start_q = 2
last_q = 2
start_irr = 2
last_irr = 2
nq1 = 4
nq2 = 4
nq3 = 1
/
====================================================================
Thanks in advance for your help and any reply!
Ying-Li Niu
-------------------------------------
Institute of Chemistry
Chinese Academy of Sciences
Zhong Guan Cun North First Street 2,
100190 Beijing, China
Phone: +86-10-62552723
email: ylniu at iccas.ac.cn
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