I am trying to do a structural optimisation on a 108 atom amorphous system. It always stops at the 6th step (ntime=6 out of 10) just before writing the charge density file. The last lines in my log file before the 'child exit'..:
ioarr: writing density data
ioarr: file name is AN-t81-trf2_2o_TIM6_DEN
At the end of every earlier step, there was a comment:
ioarr: writing density data
ioarr: file name is AN-t81-trf2_2o_TIM5_DEN
--- !COMMENT
message: |
MPI/IO accessing FORTRAN file header: detected record mark length=4
src_file: Subroutine Unknown
src_line: 0
My input file is:
acell 3*1.18 Bohr
rprim -9.39085316819886E+00 9.40405059244327E+00 9.08981548738922E+00
9.32568693599693E+00 -9.53168965628511E+00 9.15166852108125E+00
9.61443631569454E+00 9.75457684965445E+00 -9.22223906780066E+00
natom 108
ntypat 1
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
xred 4.1899039157E-01 6.3282957071E-01 1.3875565462E-01
4.5925284882E-01 4.3562792146E-01 4.3010755856E-01
6.4467022931E-01 3.3800479040E-01 6.8417113461E-01
3.7321457155E-01 6.0243595780E-01 5.7964890047E-01
8.3906563432E-01 1.7484759173E-01 9.8918942978E-02
9.5754966540E-01 4.8159554435E-01 9.2941408695E-02
6.8493836716E-01 2.3848607541E-01 8.8232923103E-01
7.3972306243E-01 3.4986386502E-01 2.0773963325E-01
8.4876002311E-01 8.8010112083E-01 1.5688765982E-01
7.4688534981E-01 9.5138992968E-01 1.9196416571E-01
1.1511356939E-01 5.1256019604E-01 9.3001492934E-01
2.8765960894E-01 9.9970295919E-01 4.2228983846E-01
2.4484420908E-01 7.4254858564E-01 1.9967797948E-01
8.9330927330E-01 7.9387849091E-01 7.2421651493E-01
9.2027756389E-01 8.9853846593E-02 8.3613581801E-01
9.6567975517E-01 7.2116225096E-01 2.4173126912E-01
3.4815559875E-01 8.3248476002E-01 5.1145342205E-01
7.9898730320E-01 5.2840973328E-01 3.3617192971E-01
5.2735835777E-01 5.6982342963E-01 9.9106497632E-02
6.9461747745E-01 1.2510056307E-01 9.5211481983E-01
3.8902804097E-02 7.6329568439E-02 7.7205393947E-01
3.6158098876E-01 2.5948002368E-01 6.6307051676E-01
9.1105289487E-01 6.4343328698E-01 6.6981334088E-01
5.7186700521E-02 5.9459079187E-01 3.8274729403E-01
5.6556695475E-01 2.0705993503E-01 1.4691251564E-01
4.6396621876E-01 1.5179858316E-01 9.6566431776E-01
3.7509060068E-01 3.9018885792E-01 8.0454227401E-01
3.5623182015E-01 7.7490374635E-01 9.5502272691E-01
7.0941406379E-01 8.2402977094E-01 5.0184087952E-01
2.5892726731E-01 8.6402198070E-03 7.0239593021E-01
7.6171356620E-02 7.5089102136E-01 9.5566796079E-01
3.7723769117E-01 5.3214378630E-01 7.9251139321E-01
2.0863648563E-01 6.6464152324E-01 3.7466572537E-01
6.5451211475E-01 3.7567266612E-01 9.5571698820E-01
6.4616632628E-01 4.6556827119E-02 3.7702102800E-01
7.5369200816E-02 2.1074157104E-01 5.1664797488E-01
9.7277902212E-01 9.0264489439E-01 6.7227180911E-01
5.4106897540E-01 1.1935181618E-01 7.1228813768E-01
3.1507648591E-01 3.0375908821E-01 8.5931281490E-02
4.5404300895E-01 4.9632771545E-01 5.8490616915E-01
7.5235020478E-01 1.3751043386E-01 6.5904868966E-01
8.7774355052E-02 5.7944557561E-01 5.2763056961E-01
4.6570276759E-01 9.1955832019E-01 9.6111857808E-01
6.3393303338E-01 5.8748636384E-01 7.1292315746E-01
4.9749865421E-01 3.0724806134E-01 9.6561671335E-01
9.3440768594E-01 1.1936983856E-01 5.3820605124E-01
5.8932119574E-01 2.6395914953E-02 4.9173171020E-01
4.0993180366E-02 1.7244632890E-01 3.3870280314E-01
7.0319025681E-01 6.9201810257E-01 2.2749380103E-01
2.5934825427E-01 4.9319628979E-01 9.7978514138E-01
1.2615589983E-01 8.6587127514E-01 5.4161046681E-01
2.0841957944E-01 5.0681816843E-01 7.1232700422E-01
7.2914998894E-01 7.5643059691E-01 7.2463137307E-01
8.1347816744E-01 3.5906105795E-01 4.8038592416E-01
1.5113114064E-02 2.6405054263E-01 9.7459287635E-01
8.3513959614E-01 4.3862691152E-01 7.5247885002E-01
5.8686838788E-02 5.8118431434E-03 9.3449436934E-02
5.7300682594E-01 4.9256575226E-02 1.2955115486E-01
3.1351167745E-01 2.0715830493E-01 1.6584384690E-01
1.5663866893E-01 3.5090138569E-02 3.9086950398E-01
3.7638820013E-01 2.0014063911E-02 2.3234228935E-01
4.7993923272E-01 8.6566286468E-01 4.6644863928E-01
7.6792844245E-01 8.9097479129E-01 8.9473622302E-01
7.2315598531E-01 8.2269659922E-01 3.6254628947E-01
1.1526739066E-01 7.0882166447E-01 6.8625534657E-01
5.9863848599E-01 8.3041476096E-01 8.8417185007E-01
8.6595028455E-01 2.6242100881E-01 3.8247626167E-01
5.0242858232E-01 9.6642338115E-01 2.1511456224E-01
3.0482482069E-01 4.1921796773E-02 9.4283608123E-02
9.7241329981E-01 3.8909043148E-01 9.5445702679E-01
6.1838130492E-01 4.5837108356E-01 4.4673429465E-01
2.3625431126E-01 3.4419586925E-01 8.5570240947E-01
8.6898406587E-01 3.0599624618E-01 2.5748311735E-01
1.7367142613E-01 1.3477602466E-01 5.5167863492E-01
9.1134556918E-01 3.8713901943E-01 6.4835297859E-01
2.4247492244E-01 5.3016326258E-01 2.7069486356E-01
2.9144895694E-01 6.7907466199E-03 8.5366291482E-01
4.9205988768E-01 4.1060327710E-01 1.1076490048E-01
8.0955801598E-01 6.2166988249E-01 2.4200641384E-01
7.3034081788E-01 5.3733739276E-01 9.6124600052E-01
8.7838642410E-03 2.3350728634E-01 1.0457027003E-01
6.3421239376E-01 3.0173958634E-01 4.2988077808E-01
4.0658139125E-01 8.7654399262E-01 6.9044219788E-01
5.5599834215E-01 6.8549985542E-01 9.2563875167E-01
3.9556925709E-01 1.3620419366E-01 7.0499825433E-01
5.3154236654E-01 7.3470137726E-01 4.5460056011E-01
4.1124455050E-01 5.9109926596E-01 2.8566092272E-01
9.0697760920E-01 2.3167319797E-01 6.5315505271E-01
1.7209853958E-01 6.8782899047E-01 3.2369023778E-02
9.6591029383E-01 8.2917624812E-01 5.1720305704E-01
1.9148848926E-01 5.0316442645E-01 5.5543785778E-01
9.0583693320E-01 6.1831789061E-01 8.0725640915E-01
9.8072772004E-01 8.8447043960E-01 2.7846833399E-01
1.1970189583E-01 9.2284920244E-01 9.8510688036E-01
7.4668984284E-01 2.4314938052E-02 7.2617860830E-01
1.9372429537E-01 2.9217354839E-01 3.5748881723E-01
5.4743152776E-01 2.4661716334E-01 5.1718011495E-01
1.4946348254E-01 3.7287112095E-01 2.6263143892E-01
3.1760695278E-01 2.4850975271E-01 3.2566059731E-01
6.5376090616E-01 6.0107868628E-01 8.7165702279E-01
2.5301921743E-01 9.0582801903E-01 2.5690632430E-01
7.5990757819E-01 9.7555060391E-01 3.4687183115E-01
8.8717294985E-01 8.8843075197E-01 2.7075734234E-02
2.0905020416E-01 2.0395526632E-01 8.8728428082E-01
9.2629960572E-01 6.1675110245E-01 7.1433865770E-02
2.0717493005E-01 6.6969613702E-01 7.9719139699E-01
6.7094585520E-01 5.4507870598E-01 3.7027628858E-01
4.8777124974E-01 7.8014057622E-01 7.1014957939E-01
znucl 7.0
# Structure Optimization
#-----------------------
dilatmx 1.05
ionmov 2
optcell 3
ntime 20
tolmxf 5.d-6
# Other Variables
#----------------
ecut 900 eV
ecutsm 1.0
# intxc 1
ixc 11
iscf 5
kptopt 1
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
nband 400
nkpt 1
nline 3
nstep 100
# nsym 1
occopt 1
toldfe 1.0d-10
wtk 1*1
istwfk *1
ngkpt 1 1 1
nshiftk 1
shiftk 0.0 0.0 0.0
Can you please identify my error..?
Thanking you in advance,
Uma
Structural Optimisation
Moderator: bguster