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<div><span></span><div style="font-family: 宋体;">Dear all,</div><div style="font-family: 宋体;"> </div><div style="font-family: 宋体;">I modified the Quantum Espresso to output the electron-phonon coupling matrix elements.</div><div style="font-family: 宋体;">For test, I added the following code into the souce code file PHonon/PH/elphon.f90</div><div style="font-family: 宋体;">===================== PHonon/PH/elphon.f90 =========================</div><div style="font-family: 宋体;">...</div><div style="font-family: 宋体;">33 USE io_global, ONLY: ionode</div><div style="font-family: 宋体;">...</div><div style="font-family: 宋体;">306 if (ionode) write(81,'(2es25.15)') elphmat</div><div style="font-family: 宋体;">...</div><div style="font-family: 宋体;"><div style="position: static !important;">====================================================================</div></div><div style="font-family: 宋体; font-weight: bold;">But the results were different for different number of CPUs (q: 2, irr: 2).</div><div style="font-family: 宋体; font-weight: bold;">(</div><span style="font-family: 宋体;">======================= ph.in =====================================</span><div style="font-family: 宋体;"><div>elph test</div><div>&inputph</div><div> tr2_ph = 1.0d-12</div><div> prefix = graphene</div><div> fildyn = graphene.dyn</div><div> fildvscf = "graphene.dvscf"</div><div> outdir = "./scratch"</div><div> ldisp = .true.</div><div> trans = .true.</div><div> recover = .false.</div><div> amass(1) = 12.01078</div><div> electron_phonon = interpolated</div><div style="color: rgb(255, 0, 0); font-weight: bold;"> start_q = 2</div><div style="color: rgb(255, 0, 0); font-weight: bold;"> last_q = 2</div><div style="color: rgb(255, 0, 0); font-weight: bold;"> start_irr = 2</div><div style="color: rgb(255, 0, 0); font-weight: bold;"> last_irr = 2</div><div> nq1 = 4</div><div> nq2 = 4</div><div> nq3 = 1</div><div>/</div></div><div style="font-family: 宋体;">====================================================================</div><div style="font-family: 宋体; font-weight: bold;">)</div><div style="font-family: 宋体; color: rgb(255, 0, 0); font-weight: bold;">My question is how can I get same el_ph_mat (electron-phonon coupling matrix elements)</div><div style="font-family: 宋体; color: rgb(255, 0, 0); font-weight: bold;">when I use different cpus?</div><div style="font-family: 宋体;"> </div><div style="font-family: 宋体;"><b>For 1 cpu:</b></div><div style="font-family: 宋体;">=========================== fort.81 ================================</div><div style="font-family: 宋体;"><div> 1 2.111912598770554E-01 -6.122639691709350E-02</div><div> 2 5.646932759590451E-01 1.045595099527000E-01</div><div> 3 1.436535775520254E-10 1.083914503494771E-11</div><div> 4 1.094600778801666E-09 2.504425167943168E-11</div><div> 5 7.406599464895909E-03 -5.581622507957913E-04</div><div> 6 3.942451213059297E-11 7.370401683617228E-12</div><div> 7 -9.974265984403387E-05 -2.139288784503638E-02</div><div> 8 3.052548739767885E-02 1.640485990372430E-02</div><div> 9 -7.681900372094940E-11 6.161802834776561E-11</div><div> 10 8.557927431341962E-11 1.277138964601295E-10</div><div> 11 3.178778299742998E-03 1.780936714147213E-02</div><div> 12 -2.313869774610804E-08 -3.323111134144729E-09</div><div> 13 -1.051576778201094E-01 4.251159246757611E-01</div><div> 14 -1.026152360177541E-10 -4.531254820717961E-11</div><div> 15 3.982685844382961E-02 7.995931830909098E-02</div><div> 16 -8.740606048333697E-11 7.298086675600054E-11</div><div> 17 6.622031149305701E-11 -3.157736485190878E-11</div><div> 18 2.573175847093366E-03 -1.137866938049060E-03</div><div> 19 2.295305517972012E-02 -4.483954632608098E-02</div><div> 20 -2.000200445129395E-11 -3.772488498091808E-11</div></div><div style="font-family: 宋体;">====================================================================</div><div style="font-family: 宋体;"><b>For 2 cpu2:</b></div><div style="font-family: 宋体;">=========================== fort.81 ================================</div><div style="font-family: 宋体;"><div> 1 -2.121388054865546E-01 -5.785768025260994E-02</div><div> 2 -4.419400133461050E-01 -3.667423421446154E-01</div><div> 3 -8.808838259990732E-12 -2.170332412865152E-11</div><div> 4 -1.955122727126737E-10 -9.647281124999796E-10</div><div> 5 7.408874237136150E-03 -5.272362799164949E-04</div><div> 6 5.779954654729292E-12 1.007403277542557E-11</div><div> 7 -1.854532980357099E-02 -1.066184835345434E-02</div><div> 8 -3.465409530304538E-02 2.505231280653718E-04</div><div> 9 -2.153588354036421E-12 2.118436676672506E-12</div><div> 10 1.266670046405443E-11 2.339256224262198E-11</div><div> 11 -1.668690509592920E-02 6.987643133170195E-03</div><div> 12 -6.776197927390573E-11 2.339056658431926E-08</div><div> 13 1.175445896610968E-01 4.218586406365152E-01</div><div> 14 -2.463043811994011E-11 -1.676870038427847E-11</div><div> 15 -2.582075285123000E-02 -8.551695002500706E-02</div><div> 16 7.494644308684727E-11 -9.442933058538721E-13</div><div> 17 -2.975030897848215E-12 1.316728289461655E-11</div><div> 18 -2.194224142005811E-03 -1.762019256332976E-03</div><div> 19 -5.032454009263448E-02 -2.218677935776754E-03</div><div> 20 2.533689991702891E-11 3.969460625376762E-11</div></div><div style="font-family: 宋体;">====================================================================</div><div style="font-family: 宋体;">I check the scratch file:</div><div style="font-family: 宋体;">scratch/graphene.save/K00001</div><div style="font-family: 宋体; font-weight: bold;">The eigenvalues in eigenval.xml are different too. So I guess the wavefucntions</div><div style="font-family: 宋体; font-weight: bold;">in evc are different. Maybe this is one reason for different el_ph_mat.</div><div style="font-family: 宋体;">For 1 cpu:</div><div style="font-family: 宋体;">=========================== eigenval.xml ===========================</div><div style="font-family: 宋体;"><div> 1 <?xml version="1.0"?></div><div> 2 <?iotk version="1.2.0"?></div><div> 3 <?iotk file_version="1.0"?></div><div> 4 <?iotk binary="F"?></div><div> 5 <?iotk qe_syntax="F"?></div><div> 6 <Root></div><div> 7 <INFO nbnd="40" ik="1"/></div><div> 8 <UNITS_FOR_ENERGIES UNITS="Hartree"/></div><div> 9 <EIGENVALUES type="real" size="40"></div><div>10 -9.372967763235482E-001</div><div>11 -2.859114711106425E-001</div><div>12 2.423809457262652E-002</div><div>13 3.936657793790457E-002</div><div>14 3.936658173590124E-002</div><div>15 9.971894818709115E-002</div><div>16 1.190274661273175E-001</div><div>17 2.257048498897421E-001</div><div>18 3.329934680466993E-001</div><div>19 3.454525069461828E-001</div><div>20 3.454525104092048E-001</div></div><div style="font-family: 宋体;"><div style="position: static !important;">====================================================================</div></div><div style="font-family: 宋体;"><div>For 2 cpu2:</div><div>=========================== eigenval.xml ===========================</div><div><div> 1 <?xml version="1.0"?></div><div> 2 <?iotk version="1.2.0"?></div><div> 3 <?iotk file_version="1.0"?></div><div> 4 <?iotk binary="F"?></div><div> 5 <?iotk qe_syntax="F"?></div><div> 6 <Root></div><div> 7 <INFO nbnd="40" ik="1"/></div><div> 8 <UNITS_FOR_ENERGIES UNITS="Hartree"/></div><div> 9 <EIGENVALUES type="real" size="40"></div><div>10 -9.372956079934280E-001</div><div>11 -2.859105837217967E-001</div><div>12 2.423788487560791E-002</div><div>13 3.936777622696248E-002</div><div>14 3.936778002499225E-002</div><div>15 9.971873811833652E-002</div><div>16 1.190272536967113E-001</div><div>17 2.257059978019067E-001</div><div>18 3.329933593817723E-001</div><div>19 3.454536601077474E-001</div><div>20 3.454536635707072E-001</div></div><div><div>====================================================================</div><div>I compiled Quantum Espresso with external scalapack.</div><div> </div><div>Attatched</div>======================= scf.in =====================================<div>&control</div><div><div> calculation = 'scf'</div><div> restart_mode = 'from_scratch',</div><div> wf_collect = .true.</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div> prefix = 'graphene',</div><div> pseudo_dir = './pseudo',</div><div> outdir = './scratch'</div><div>/</div><div>&system</div><div> ibrav = 4</div><div> a = 2.4637</div><div> b = 2.4637</div><div> c = 10.0000</div><div> cosab = -0.5</div><div> cosbc = 0.0</div><div> cosac = 0.0</div><div> nbnd = 40</div><div> nat = 2</div><div> ntyp = 1</div><div> ecutwfc = 10</div><div> ecutrho = 40</div><div> occupations = 'smearing'</div><div> smearing = 'mp'</div><div> degauss = 0.01</div><div> london = .true.</div><div>/</div><div>&electrons</div><div> diagonalization = 'david'</div><div> conv_thr = 1.0d-8</div><div> mixing_beta = 0.7</div><div>/</div></div><div><div>ATOMIC_SPECIES</div><div> C 12.01078 C.pbe-n-rrkjus_psl.0.1.UPF</div><div>ATOMIC_POSITIONS {crystal}</div><div>C 0.666666667 0.333333333 0.000000000</div><div>C 0.333333333 0.666666667 0.000000000</div><div>K_POINTS {automatic}</div><div>8 8 1 0 0 0</div></div><div>====================================================================</div><div>======================= nscf.fit.in ================================<div>&control</div><div><div> calculation = 'nscf'</div><div> restart_mode = 'from_scratch',</div><div> wf_collect = .true.</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div> prefix = 'graphene',</div><div> pseudo_dir = './pseudo',</div><div> outdir = './scratch'</div><div>/</div><div>&system</div><div> ibrav = 4</div><div> a = 2.4637</div><div> b = 2.4637</div><div> c = 10.0000</div><div> cosab = -0.5</div><div> cosbc = 0.0</div><div> cosac = 0.0</div><div> nbnd = 40</div><div> nat = 2</div><div> ntyp = 1</div><div> ecutwfc = 10</div><div> ecutrho = 40</div><div> occupations = 'smearing'</div><div> smearing = 'mp'</div><div> degauss = 0.01</div><div> london = .true.</div><div><div style="position: static !important;"> la2F = .true.</div></div><div>/</div><div>&electrons</div><div> diagonalization = 'david'</div><div> conv_thr = 1.0d-8</div><div> mixing_beta = 0.7</div><div>/</div></div><div><div>ATOMIC_SPECIES</div><div> C 12.01078 C.pbe-n-rrkjus_psl.0.1.UPF</div><div>ATOMIC_POSITIONS {crystal}</div><div>C 0.666666667 0.333333333 0.000000000</div><div>C 0.333333333 0.666666667 0.000000000</div><div>K_POINTS {automatic}</div><div>8 8 1 0 0 0</div></div><div>====================================================================</div><div>======================= nscf.in ====================================<div>&control</div><div><div> calculation = 'scf'</div><div> restart_mode = 'from_scratch',</div><div> wf_collect = .true.</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div> prefix = 'graphene',</div><div> pseudo_dir = './pseudo',</div><div> outdir = './scratch'</div><div>/</div><div>&system</div><div> ibrav = 4</div><div> a = 2.4637</div><div> b = 2.4637</div><div> c = 10.0000</div><div> cosab = -0.5</div><div> cosbc = 0.0</div><div> cosac = 0.0</div><div> nbnd = 40</div><div> nat = 2</div><div> ntyp = 1</div><div> ecutwfc = 10</div><div> ecutrho = 40</div><div> occupations = 'smearing'</div><div> smearing = 'mp'</div><div> degauss = 0.01</div><div> london = .true.</div><div>/</div><div>&electrons</div><div> diagonalization = 'david'</div><div> conv_thr = 1.0d-8</div><div> mixing_beta = 0.7</div><div>/</div></div><div><div>ATOMIC_SPECIES</div><div> C 12.01078 C.pbe-n-rrkjus_psl.0.1.UPF</div><div>ATOMIC_POSITIONS {crystal}</div><div>C 0.666666667 0.333333333 0.000000000</div><div>C 0.333333333 0.666666667 0.000000000</div><div>K_POINTS {automatic}</div><div>4 4 1 0 0 0</div></div><div>====================================================================</div><div>======================= ph.in =====================================<div><div>elph test</div><div>&inputph</div><div> tr2_ph = 1.0d-12</div><div> prefix = graphene</div><div> fildyn = graphene.dyn</div><div> fildvscf = "graphene.dvscf"</div><div> outdir = "./scratch"</div><div> ldisp = .true.</div><div> trans = .true.</div><div> recover = .false.</div><div> amass(1) = 12.01078</div><div> electron_phonon = interpolated</div><div style="color: rgb(255, 0, 0); font-weight: bold;"> start_q = 2</div><div style="color: rgb(255, 0, 0); font-weight: bold;"> last_q = 2</div><div style="color: rgb(255, 0, 0); font-weight: bold;"> start_irr = 2</div><div style="color: rgb(255, 0, 0); font-weight: bold;"> last_irr = 2</div><div> nq1 = 4</div><div> nq2 = 4</div><div> nq3 = 1</div><div>/</div></div><div>====================================================================</div></div></div></div><div> </div><div>Thanks in advance for your help and any reply!</div><div> </div></div></div><hr align="left" color="#b5c4df" size="1" style="font-family: 宋体; width: 210px; height: 1px;"><div style="font-family: 宋体;"><div style="line-height: 1.5; font-size: 10.5pt; position: static !important;"><div style="position: static !important; font-family: verdana; font-size: 10pt;"><div style="position: static !important;"><div style="position: static !important;"><div style="line-height: 1.5; font-family: 宋体; font-size: 10.5pt; position: static !important;"><div style="position: static !important; font-family: verdana; font-size: 10pt;"><div>Ying-Li Niu</div><div>-------------------------------------</div><div>Institute of Chemistry</div><div>Chinese Academy of Sciences</div><div>Zhong Guan Cun North First Street 2,</div><div>100190 Beijing, China</div><div>Phone: +86-10-62552723</div><div>email: <a href="mailto:ylniu@iccas.ac.cn" style="text-decoration: none !important; margin-top: 0px; margin-bottom: 0px;">ylniu@iccas.ac.cn</a></div></div></div></div></div></div></div></div></div><blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div>
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