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<DIV><FONT face=Verdana color=#000080 size=2>Hello, PWSCF users</FONT></DIV>
<DIV><FONT color=#000080> I meet a prolem during the calculation of
electronic-phonon coupling coefficient </FONT></DIV>
<DIV><FONT color=#000080> First ,I do the 'scf'
calculation with dense mesh 16X16X16,and switch on the la2F='true' to
get the **.a2Fsave file</FONT></DIV>
<DIV><FONT color=#000080> Second, I do the 'scf'
calulation with spare mesh 8x8x8. </FONT></DIV>
<DIV><FONT color=#000080> Third , I do
the phonon calculation </FONT> with a q-mesh 4x4x4 </DIV>
<DIV> </DIV>
<DIV><FONT color=#000080> this is the input file for scf</FONT></DIV>
<DIV> </DIV><FONT color=#000080>
<DIV> &control</DIV>
<DIV> calculation='scf'</DIV>
<DIV> restart_mode='from_scratch',</DIV>
<DIV> pseudo_dir = '~/software/espresso-4test/pseudo',</DIV>
<DIV> outdir='./outscf'</DIV>
<DIV> nstep=60</DIV>
<DIV> prefix='nm-type'</DIV>
<DIV> tstress = .true.</DIV>
<DIV> tprnfor = .true.</DIV>
<DIV> wf_collect=.true.</DIV>
<DIV> /</DIV>
<DIV> &system</DIV>
<DIV> ibrav = 1, nat= 5, ntyp= 3,</DIV>
<DIV> celldm(1)=7.20415879,</DIV>
<DIV> ecutwfc = 45.0, ecutrho = 350.0,</DIV>
<DIV> occupations='smearing', smearing='methfessel-paxton', degauss=0.02,</DIV>
<DIV> /</DIV>
<DIV> &electrons</DIV>
<DIV> diagonalization='david',</DIV>
<DIV> conv_thr = 1.0e-7,</DIV>
<DIV> mixing_beta = 0.5,</DIV>
<DIV> /</DIV>
<DIV>...........</DIV>
<DIV> </DIV>
<DIV> this is the input file for phonon and electron-phonon
coupling</DIV>
<DIV></FONT> </DIV>
<DIV>
<DIV> &inputph</DIV>
<DIV> tr2_ph=1.0d-12,</DIV>
<DIV> amass(1)=87.62,</DIV>
<DIV> amass(2)=51.9961,</DIV>
<DIV> amass(3)=15.9994,</DIV>
<DIV> prefix='nm-type',</DIV>
<DIV> outdir='./outscf',</DIV>
<DIV> fildyn='nm-type.dyn',</DIV>
<DIV> alpha_mix(1)=0.4,</DIV>
<DIV> fildvscf='scdv',</DIV>
<DIV> elph=.true.,</DIV>
<DIV> trans=.true.,</DIV>
<DIV> ldisp=.true.,</DIV>
<DIV> nq1=4, nq2=4, nq3=4</DIV>
<DIV> /</DIV></DIV>
<DIV><FONT color=#000080></FONT> </DIV>
<DIV><FONT color=#000080></FONT> </DIV>
<DIV><FONT color=#000080>But the output give an errror </FONT></DIV>
<DIV><FONT color=#000080></FONT> </DIV><FONT color=#000080>
<DIV></DIV>
<DIV> Mode symmetry, O_h (m-3m) point group:</DIV>
<DIV></DIV>
<DIV> omega( 1 - 3) = 73.3 [cm-1] --> T_1u G_15 G_4- I</DIV>
<DIV> omega( 4 - 6) = 183.3 [cm-1] --> T_1u G_15 G_4- I</DIV>
<DIV> omega( 7 - 9) = 302.3 [cm-1] --> T_1u G_15 G_4- I</DIV>
<DIV> omega( 10 - 12) = 322.1 [cm-1] --> T_2u G_25 G_5-</DIV>
<DIV> omega( 13 - 15) = 541.4 [cm-1] --> T_1u G_15 G_4- I</DIV>
<DIV></DIV>
<DIV> **************************************************************************</DIV>
<DIV> electron-phonon interaction ...</DIV>
<DIV></DIV>
<DIV></DIV>
<DIV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</DIV>
<DIV> from lint : error # 1</DIV>
<DIV> cannot locate k point xk</DIV>
<DIV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</DIV>
<DIV></DIV>
<DIV> stopping ...</DIV>
<DIV>p0_30378: p4_error: : 0</DIV>
<DIV>p0_30378: (12095.527344) net_send: could not write to fd=4, errno = 32</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Is anyone know what is wrong with me ? I use the version 4.1.1
package.</DIV>
<DIV> </DIV>
<DIV>many thanks </DIV>
<DIV></FONT> </DIV>
<DIV><FONT color=#000080></FONT> </DIV>
<DIV><FONT face=Verdana color=#c0c0c0 size=2> </DIV>
<DIV>
<DIV> /</DIV></FONT></DIV><FONT face=Verdana color=#000080 size=2>
<HR style="WIDTH: 100px" align=left color=#b5c4df SIZE=1>
</FONT>
<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN>Y.M.Qian</SPAN> </FONT></DIV>
<HR color=#b5c4df SIZE=1>
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