PWCOND segfault with SOC
Another one:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
[...]
pwcond.x 00000000004F9B35 scatter_forw_ 444 scatter_forw.f90
pwcond.x 00000000004ADD66 do_cond_ 518 do_cond.f90The input for PWSCF:
&control
calculation='scf'
restart_mode='from_scratch',
prefix='center'
tprnfor = .true.
verbosity='high'
/
&system
ibrav = 8, celldm(1) =10.425257341,celldm(2)= 5.4437266180503983, celldm(3)=6.927332448884853, nat=144, ntyp= 3,
ecutwfc = 50, ecutrho = 400.0
occupations='smearing', smearing='methfessel-paxton', degauss=0.005
vdw_corr= 'Grimme-D2'
noncolin= .true.
lspinorb=.true.
/
&electrons
diagonalization='david'
mixing_beta = 0.2
electron_maxstep =1000
/
&ions
/
ATOMIC_SPECIES
W 183.84 W.rel-pbe-spn-rrkjus_psl.0.2.3.UPF
S 32.064 S.rel-pbe-n-rrkjus_psl.0.1.UPF
Zr 91.224 Zr.rel-pbe-spn-rrkjus_psl.0.2.3.UPF
ATOMIC_POSITIONS {crystal}
W 0.973739000 0.500000000 0.000174000 0 0 0
W 0.973739000 0.500000000 0.083508000 0 0 0
W 0.973739000 0.500000000 0.166841000 0 0 0
W 0.973739000 0.500000000 0.250174000 0 0 0
W 0.973739000 0.500000000 0.333508000 0 0 0
W 0.973739000 0.500000000 0.416841000 0 0 0
W 0.973739000 0.500000000 0.500174000 0 0 0
W 0.973739000 0.500000000 0.583507000 0 0 0
W 0.973739000 0.500000000 0.666841000 0 0 0
W 0.973739000 0.500000000 0.750174000 0 0 0
W 0.973739000 0.500000000 0.833507000 0 0 0
W 0.973739000 0.500000000 0.916841000 0 0 0
S 0.141490000 0.447273000 0.041475000 0 0 0
S 0.141490000 0.447273000 0.124808000 0 0 0
S 0.141490000 0.447273000 0.208141000 0 0 0
S 0.141490000 0.447273000 0.291475000 0 0 0
S 0.141490000 0.447273000 0.374808000 0 0 0
S 0.141490000 0.447273000 0.458141000 0 0 0
S 0.141490000 0.447273000 0.541475000 0 0 0
S 0.141490000 0.447273000 0.624808000 0 0 0
S 0.141490000 0.447273000 0.708141000 0 0 0
S 0.141490000 0.447273000 0.791475000 0 0 0
S 0.141490000 0.447273000 0.874808000 0 0 0
S 0.141490000 0.447273000 0.958141000 0 0 0
S 0.141662000 0.552021000 0.042016000 0 0 0
S 0.141662000 0.552021000 0.125349000 0 0 0
S 0.141662000 0.552021000 0.208683000 0 0 0
S 0.141662000 0.552021000 0.292016000 0 0 0
S 0.141662000 0.552021000 0.375349000 0 0 0
S 0.141662000 0.552021000 0.458683000 0 0 0
S 0.141662000 0.552021000 0.542016000 0 0 0
S 0.141662000 0.552021000 0.625349000 0 0 0
S 0.141662000 0.552021000 0.708683000 0 0 0
S 0.141662000 0.552021000 0.792016000 0 0 0
S 0.141662000 0.552021000 0.875349000 0 0 0
S 0.141662000 0.552021000 0.958683000 0 0 0
W 0.474891000 0.499624000 0.041559000 0 0 0
W 0.474891000 0.499624000 0.124892000 0 0 0
W 0.474891000 0.499624000 0.208226000 0 0 0
W 0.474891000 0.499624000 0.291559000 0 0 0
W 0.474891000 0.499624000 0.374892000 0 0 0
W 0.474891000 0.499624000 0.458226000 0 0 0
W 0.474891000 0.499624000 0.541559000 0 0 0
W 0.474891000 0.499624000 0.624892000 0 0 0
W 0.474891000 0.499624000 0.708226000 0 0 0
W 0.474891000 0.499624000 0.791559000 0 0 0
W 0.474891000 0.499624000 0.874892000 0 0 0
W 0.474891000 0.499624000 0.958226000 0 0 0
S 0.640323000 0.447589000 0.999527000 0 0 0
S 0.640323000 0.447589000 0.082860000 0 0 0
S 0.640323000 0.447589000 0.166193000 0 0 0
S 0.640323000 0.447589000 0.249527000 0 0 0
S 0.640323000 0.447589000 0.332860000 0 0 0
S 0.640323000 0.447589000 0.416193000 0 0 0
S 0.640323000 0.447589000 0.499527000 0 0 0
S 0.640323000 0.447589000 0.582860000 0 0 0
S 0.640323000 0.447589000 0.666193000 0 0 0
S 0.640323000 0.447589000 0.749527000 0 0 0
S 0.640323000 0.447589000 0.832860000 0 0 0
S 0.640323000 0.447589000 0.916193000 0 0 0
S 0.640490000 0.552338000 0.000066000 0 0 0
S 0.640490000 0.552338000 0.083399000 0 0 0
S 0.640490000 0.552338000 0.166732000 0 0 0
S 0.640490000 0.552338000 0.250066000 0 0 0
S 0.640490000 0.552338000 0.333399000 0 0 0
S 0.640490000 0.552338000 0.416732000 0 0 0
S 0.640490000 0.552338000 0.500066000 0 0 0
S 0.640490000 0.552338000 0.583399000 0 0 0
S 0.640490000 0.552338000 0.666732000 0 0 0
S 0.640490000 0.552338000 0.750066000 0 0 0
S 0.640490000 0.552338000 0.833399000 0 0 0
S 0.640490000 0.552338000 0.916732000 0 0 0
Zr 0.976583842 0.383451946 -0.000139099
Zr 0.975803513 0.381937807 0.085358380
Zr 0.977599473 0.382669872 0.833099615
Zr 0.976179426 0.384068265 0.915425940
Zr 0.476889634 0.383859266 0.042249407
Zr 0.477454667 0.382623913 0.124558339
Zr 0.475361081 0.381679089 0.872318601
Zr 0.476413753 0.383206321 0.957769099
Zr 0.137965673 0.290386107 0.042130140
Zr 0.113997026 0.288903967 0.121397433
Zr 0.138587268 0.289045738 0.875226075
Zr 0.136175321 0.290282305 0.957411535
Zr 0.636379915 0.290340140 -0.000129138
Zr 0.639622703 0.289077169 0.082190312
Zr 0.612659921 0.289190546 0.835804594
Zr 0.638015544 0.290182605 0.915146127
Zr 0.974228332 0.195235042 0.000004842
Zr 0.971647412 0.194621115 0.082208986
Zr 0.992300449 0.193541210 0.837245402
Zr 0.975111219 0.194487577 0.916339004
Zr 0.474766734 0.194870473 0.040981731
Zr 0.492765976 0.193835267 0.120076276
Zr 0.471693925 0.194727769 0.874900365
Zr 0.474383398 0.195184405 0.957254059
Zr 0.141149000 0.100176000 0.041293000 0 0 0
Zr 0.141149000 0.100176000 0.124626000 0 0 0
Zr 0.141149000 0.100176000 0.874626000 0 0 0
Zr 0.141149000 0.100176000 0.957960000 0 0 0
Zr 0.639984000 0.100494000 0.000004000 0 0 0
Zr 0.639984000 0.100494000 0.082680000 0 0 0
Zr 0.639984000 0.100494000 0.832680000 0 0 0
Zr 0.639984000 0.100494000 0.916013000 0 0 0
Zr 0.973195000 0.000004000 0.000032000 0 0 0
Zr 0.973195000 0.000004000 0.083365000 0 0 0
Zr 0.973195000 0.000004000 0.833365000 0 0 0
Zr 0.973195000 0.000004000 0.916698000 0 0 0
Zr 0.474357000 0.000004000 0.041417000 0 0 0
Zr 0.474357000 0.000004000 0.124750000 0 0 0
Zr 0.474357000 0.000004000 0.874750000 0 0 0
Zr 0.474357000 0.000004000 0.958083000 0 0 0
Zr 0.976698747 0.616245024 0.000427126
Zr 0.975329598 0.617801009 0.085879129
Zr 0.978075161 0.616795523 0.833696098
Zr 0.976979897 0.615634538 0.915956067
Zr 0.476559852 0.615680061 0.042791694
Zr 0.477306891 0.617160283 0.125144243
Zr 0.476032870 0.617872170 0.872846567
Zr 0.476760579 0.616347188 0.958313894
Zr 0.138337290 0.709258919 0.043100673
Zr 0.112921144 0.710334699 0.122427706
Zr 0.139748809 0.710585605 0.876102830
Zr 0.136553988 0.709234667 0.958357525
Zr 0.636349295 0.709361825 0.000852777
Zr 0.638912343 0.710638504 0.083064283
Zr 0.614163611 0.710787321 0.836803514
Zr 0.638288749 0.709390726 0.916107242
Zr 0.974387940 0.804232873 0.000966231
Zr 0.972039767 0.804853879 0.083237196
Zr 0.992711700 0.805770612 0.838134360
Zr 0.975065475 0.804961796 0.917273999
Zr 0.475637076 0.805054280 0.041837109
Zr 0.492929208 0.806262827 0.120973619
Zr 0.471930964 0.804975625 0.875907913
Zr 0.474678996 0.804401347 0.958159328
Zr 0.141439000 0.899128000 0.041934000 0 0 0
Zr 0.141439000 0.899128000 0.125267000 0 0 0
Zr 0.141439000 0.899128000 0.875267000 0 0 0
Zr 0.141439000 0.899128000 0.958600000 0 0 0
Zr 0.640281000 0.899446000 0.000004000 0 0 0
Zr 0.640281000 0.899446000 0.083320000 0 0 0
Zr 0.640281000 0.899446000 0.833320000 0 0 0
Zr 0.640281000 0.899446000 0.916654000 0 0 0
K_POINTS (automatic)
10 1 1 0 0 0
The input for PWCOND:
&inputcond
prefixl='lead',
prefixs='center',
tran_file='trans.dat',
ikind=1,
energy0=0,
denergy=0.0,
nz1 = 15
delgep=1.d-7,
&
6
0 0 0.1
0.1 0 0.2
0.2 0 0.2
0.3 0 0.2
0.4 0 0.2
0.5 0 0.1
5
-0.2
-0.1
0.0
0.1
0.2Edited by giannozz