[Q-e-developers] GW approximation: execution error in parallel mode
Saiz, Fernan
f.saiz-poyatos at imperial.ac.uk
Wed Nov 15 10:23:43 CET 2017
Dear QE developers,
I have downloaded via git the version 6.2 of Quantum Espresso to run
GW-approximation calculations with a test case for silicon. My version
is compiled with intel suite and mpi compilers as shown in the attached
file qe_parallel_cx1.pbs.
Unfortunately, I am getting the following MPI-related error at the end
of the execution of the pw4gww.x command as you might see in the file
./pw4gww/log.out:
/rank 19 in job 1 cx1-132-1-7_41723 caused collective abort of all
ranks//
// exit status of rank 19: return code 0//
//rank 16 in job 1 cx1-132-1-7_41723 caused collective abort of all
ranks//
// exit status of rank 16: return code 0//
//rank 10 in job 1 cx1-132-1-7_41723 caused collective abort of all
ranks//
// exit status of rank 10: return code 0/
As the serial version runs fine and I find the same error in a different
unix machine, I wonder if this problem has to do with a possible bug in
the code or, if I want to solve it, I should recompile the code with
different options or compilers. A quick test on your side could shed
some light on this problem.
In addition, the execution of the serial version of the command gww.x
seems to be hanging.
Best regards,
Fernan Saiz
Department of chemistry
Imperial College London
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<PP_INFO>
Generated using unknown code
Author: von Barth and Car Generation date: before 1984
Info: Si LDA 3s2 3p2 VonBarth-Car, l=2 local
0 The Pseudo was generated with a Non-Relativistic Calculation
0.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000
</PP_INFO>
<PP_HEADER>
0 Version Number
Si Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PZ NOGX NOGC PZ Exchange-Correlation functional
4.00000000000 Z valence
0.00000000000 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
1 Max angular momentum component
431 Number of points in mesh
2 2 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
3S 0 2.00
3P 1 2.00
</PP_HEADER>
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3.77713314060E-01 3.87409551311E-01 3.97361290071E-01 4.07575796334E-01
4.18060434764E-01 4.28822922335E-01 4.39871189519E-01 4.51213390406E-01
4.62858000834E-01 4.74813764659E-01 4.87089668155E-01 4.99695091363E-01
5.12639628296E-01 5.25933262823E-01 5.39586302672E-01 5.53609399804E-01
5.68013537551E-01 5.82810102875E-01 5.98010894767E-01 6.13628010107E-01
6.29674078921E-01 6.46162080475E-01 6.63105419297E-01 6.80517935326E-01
6.98414023571E-01 7.16808365698E-01 7.35716295867E-01 7.55153514338E-01
7.75136199529E-01 7.95681049339E-01 8.16805222984E-01 8.38526384581E-01
8.60862645067E-01 8.83832545413E-01 9.07455135237E-01 9.31749775238E-01
9.56736315641E-01 9.82434881745E-01 1.00886586083E+00 1.03604994313E+00
1.06400793560E+00 1.09276068243E+00 1.12232905792E+00 1.15273367149E+00
1.18399485913E+00 1.21613254242E+00 1.24916582175E+00 1.28311297284E+00
1.31799105927E+00 1.35381566890E+00 1.39060060601E+00 1.42835735455E+00
1.46709485250E+00 1.50681876944E+00 1.54753113374E+00 1.58922956197E+00
1.63190664683E+00 1.67554912182E+00 1.72013702621E+00 1.76564272181E+00
1.81202986062E+00 1.85925230289E+00 1.90725273817E+00 1.95596150586E+00
2.00529507253E+00 2.05515448975E+00 2.10542389119E+00 2.15596877433E+00
2.20663399989E+00 2.25724254477E+00 2.30759374727E+00 2.35746064495E+00
2.40658953756E+00 2.45469776150E+00 2.50147308960E+00 2.54657172084E+00
2.58961863654E+00 2.63020719501E+00 2.66789960959E+00 2.70222797865E+00
2.73269681683E+00 2.75878585917E+00 2.77995429329E+00 2.79564665039E+00
2.80529928005E+00 2.80834892053E+00 2.80424292775E+00 2.79245027025E+00
2.77247498567E+00 2.74387020380E+00 2.70625408743E+00 2.65932594670E+00
2.60288313012E+00 2.53683785201E+00 2.46123288917E+00 2.37625618270E+00
2.28225267083E+00 2.17973326541E+00 2.06937918338E+00 1.95204168159E+00
1.82873597414E+00 1.70062889093E+00 1.56901986123E+00 1.43531555864E+00
1.30099842766E+00 1.16758992283E+00 1.03660963539E+00 9.09532269730E-01
7.87743827421E-01 6.72499754486E-01 5.64886853880E-01 4.65791272651E-01
3.75874375649E-01 2.95558054602E-01 2.25020220603E-01 1.64200872170E-01
1.12818183205E-01 7.03935438731E-02 3.62838054778E-02 9.71859914461E-03
-1.01596826759E-02 -2.42557170029E-02 -3.34831942880E-02 -3.87308570216E-02
-4.08341291734E-02 -4.05532867703E-02 -3.85585430862E-02 -3.54218643504E-02
-3.16149074379E-02 -2.75121109389E-02 -2.33977895055E-02 -1.94760182707E-02
-1.58821358571E-02 -1.26948553533E-02 -9.94815030067E-03 -7.64231235677E-03
-5.75377919295E-03 -4.24351808043E-03 -3.06389201853E-03 -2.16404384715E-03
-1.49390358554E-03 -1.00696876226E-03 -6.62031682503E-04 -4.24040096065E-04
-2.64279420765E-04 -1.60059022273E-04 -9.40719583813E-05 -5.35769172654E-05
-2.95242244152E-05 -1.57173394552E-05 -8.06985015261E-06 -3.98925550779E-06
-1.89530073037E-06 -8.63789139864E-07 -3.76899081841E-07 -1.57120455383E-07
-6.24436882749E-08 -2.36049321747E-08 -8.46710422579E-09 -2.87468900803E-09
-9.21339397026E-10 -2.77977947487E-10 -7.87206800148E-11 -2.08600165176E-11
-5.15559237906E-12 -1.18438348222E-12 -2.52004313516E-13 -4.94658567294E-14
-8.92182395518E-15 -1.46911323107E-15 -2.24067217669E-16 -3.42384076646E-17
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
</PP_BETA>
<PP_BETA>
2 1 Beta L
359
8.85855592715E-06 9.31274280176E-06 9.79021610007E-06 1.02921699527E-05
1.08198594009E-05 1.13746040450E-05 1.19577907406E-05 1.25708778813E-05
1.32153984123E-05 1.38929641127E-05 1.46052690854E-05 1.53540945150E-05
1.61413134262E-05 1.69688913180E-05 1.78389015496E-05 1.87535172499E-05
1.97150273380E-05 2.07258317635E-05 2.17884637137E-05 2.29055753356E-05
2.40799615291E-05 2.53145599458E-05 2.66124573325E-05 2.79768974611E-05
2.94112938169E-05 3.09192327695E-05 3.25044830880E-05 3.41710086290E-05
3.59229794378E-05 3.77647717455E-05 3.97009949328E-05 4.17364883534E-05
4.38763403654E-05 4.61259026040E-05 4.84908010798E-05 5.09769456920E-05
5.35905556020E-05 5.63381655728E-05 5.92266434104E-05 6.22632121636E-05
6.54554643921E-05 6.88113811917E-05 7.23393528052E-05 7.60482024045E-05
7.99472019407E-05 8.40460975093E-05 8.83551410599E-05 9.28851030689E-05
9.76473105897E-05 1.02653671026E-04 1.07916697487E-04 1.13449553178E-04
1.19266065646E-04 1.25380782268E-04 1.31808984491E-04 1.38566748071E-04
1.45670965236E-04 1.53139395400E-04 1.60990712696E-04 1.69244534472E-04
1.77921516397E-04 1.87043334947E-04 1.96632792011E-04 2.06713862398E-04
2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04
2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04
3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04
3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04
4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04
5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04
7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04
8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03
1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03
1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03
1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03
1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03
2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03
2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03
3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03
4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03
5.32456183492E-03 5.59718475396E-03 5.88374612794E-03 6.18495638554E-03
6.50156215047E-03 6.83434757291E-03 7.18413691777E-03 7.55179555852E-03
7.93823301715E-03 8.34440456563E-03 8.77131376240E-03 9.22001449752E-03
9.69161412752E-03 1.01872754823E-02 1.07082196410E-02 1.12557294750E-02
1.18311517390E-02 1.24359010310E-02 1.30714622961E-02 1.37393951907E-02
1.44413366679E-02 1.51790057308E-02 1.59542057672E-02 1.67688337799E-02
1.76248737627E-02 1.85244135440E-02 1.94696421302E-02 2.04628567613E-02
2.15064698732E-02 2.26030064997E-02 2.37551220708E-02 2.49655964337E-02
2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02
3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02
3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02
4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02
5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02
7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02
8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02
1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01
1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01
1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01
1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01
2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01
2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01
3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01
3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01
4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01
5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01
6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01
7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01
8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01
9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00
1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00
1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00
1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00
1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00
1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00
1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00
1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01
8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01
5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01
3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01
1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02
3.25619009130E-02 1.40643868234E-02 -4.14221888248E-04 -1.12499692866E-02
-1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02
-2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02
-1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03
-6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03
-1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04
-3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05
-4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06
-3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07
-1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09
-1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11
-1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13
-2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
</PP_BETA>
<PP_DIJ>
2 Number of nonzero Dij
1 1 1.52388501179E+00
2 2 3.68330413052E+00
</PP_DIJ>
</PP_NONLOCAL>
<PP_PSWFC>
3S 0 2.00 Wavefunction
1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04
2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04
2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04
2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04
2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04
3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04
3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04
3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04
4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04
4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04
5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04
5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04
6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04
6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04
7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04
8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04
9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04
1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03
1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03
1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03
1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03
1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03
1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03
1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03
2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03
2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03
2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03
2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03
3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03
3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03
3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03
4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03
4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03
5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03
5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03
6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03
6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03
7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03
8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03
9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03
1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02
1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02
1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02
1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02
1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02
1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02
1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02
2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02
2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02
2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02
3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02
3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02
3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02
4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02
5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02
5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02
6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02
7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02
9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01
1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01
1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01
1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01
1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01
2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01
2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01
3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01
4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01
4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01
5.49866390000E-01 5.68186760000E-01 5.86130490000E-01 6.03580020000E-01
6.20415900000E-01 6.36518550000E-01 6.51770040000E-01 6.66055930000E-01
6.79267050000E-01 6.91301290000E-01 7.02065130000E-01 7.11475080000E-01
7.19458810000E-01 7.25956080000E-01 7.30919330000E-01 7.34313950000E-01
7.36118330000E-01 7.36323620000E-01 7.34933210000E-01 7.31962140000E-01
7.27436250000E-01 7.21391290000E-01 7.13872060000E-01 7.04931400000E-01
6.94629340000E-01 6.83032230000E-01 6.70211920000E-01 6.56245090000E-01
6.41212500000E-01 6.25198420000E-01 6.08290000000E-01 5.90576720000E-01
5.72149800000E-01 5.53101670000E-01 5.33525390000E-01 5.13514080000E-01
4.93160340000E-01 4.72555720000E-01 4.51790140000E-01 4.30951340000E-01
4.10124390000E-01 3.89391200000E-01 3.68830040000E-01 3.48515180000E-01
3.28516480000E-01 3.08899070000E-01 2.89723100000E-01 2.71043470000E-01
2.52909690000E-01 2.35365710000E-01 2.18449870000E-01 2.02194850000E-01
1.86627670000E-01 1.71769770000E-01 1.57637100000E-01 1.44240290000E-01
1.31584800000E-01 1.19671190000E-01 1.08495340000E-01 9.80487990000E-02
8.83190460000E-02 7.92898830000E-02 7.09417760000E-02 6.32522470000E-02
5.61962560000E-02 4.97466000000E-02 4.38743060000E-02 3.85490200000E-02
3.37393880000E-02 2.94134200000E-02 2.55388380000E-02 2.20834010000E-02
1.90152070000E-02 1.63029630000E-02 1.39162320000E-02 1.18256390000E-02
1.00030550000E-02 8.42174580000E-03 7.05648120000E-03 5.88362540000E-03
4.88118930000E-03 4.02885860000E-03 3.30799500000E-03 2.70161610000E-03
2.19435340000E-03 1.77239540000E-03 1.42341400000E-03 1.13648200000E-03
9.01980660000E-04 7.11502250000E-04 5.57749540000E-04 4.34434060000E-04
3.36175720000E-04 2.58405030000E-04 1.97269630000E-04 1.49545970000E-04
1.12557140000E-04 8.40972500000E-05 6.23627700000E-05 4.58908520000E-05
3.35045580000E-05 2.42647690000E-05 1.74284030000E-05 1.24125100000E-05
8.76373380000E-06 6.13262730000E-06 4.25226340000E-06 2.92068220000E-06
1.98704210000E-06 1.33873530000E-06 8.92976370000E-07 5.89566530000E-07
3.85177100000E-07 2.48947180000E-07 1.59130890000E-07 1.00572820000E-07
6.28291230000E-08 3.87853580000E-08 2.36521340000E-08 1.42441100000E-08
8.46893130000E-09 4.96958660000E-09 2.87740530000E-09 1.64375330000E-09
9.26935810000E-10 5.17300600000E-10 2.88431570000E-10 1.58411090000E-10
8.56653640000E-11 4.55965080000E-11 2.38775610000E-11 1.22970640000E-11
6.22561770000E-12 3.09702600000E-12 1.51319790000E-12 7.25833890000E-13
3.41638340000E-13 1.57716040000E-13 7.13759320000E-14 3.16501520000E-14
1.37443350000E-14 5.84205730000E-15 2.42921730000E-15 9.87606240000E-16
3.92347130000E-16 1.52220220000E-16 5.76406700000E-17 2.12898950000E-17
7.66535140000E-18 2.68858640000E-18 9.18039800000E-19 3.04964680000E-19
9.84885070000E-20 3.09000610000E-20 9.41137000000E-21 2.78060930000E-21
7.96317720000E-22 2.20876360000E-22 5.92893960000E-23
3P 1 2.00 Wavefunction
5.58448210000E-07 5.87080470000E-07 6.17180730000E-07 6.48824270000E-07
6.82090210000E-07 7.17061740000E-07 7.53826290000E-07 7.92475800000E-07
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1.01755920000E-06 1.06973050000E-06 1.12457680000E-06 1.18223510000E-06
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1.51802010000E-06 1.59585070000E-06 1.67767180000E-06 1.76368790000E-06
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2.76601430000E-06 2.90783100000E-06 3.05691890000E-06 3.21365060000E-06
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4.12641050000E-06 4.33797640000E-06 4.56038950000E-06 4.79420610000E-06
5.04001080000E-06 5.29841810000E-06 5.57007440000E-06 5.85565880000E-06
6.15588550000E-06 6.47150530000E-06 6.80330720000E-06 7.15212120000E-06
7.51881920000E-06 7.90431850000E-06 8.30958270000E-06 8.73562550000E-06
9.18351210000E-06 9.65436240000E-06 1.01493540000E-05 1.06697240000E-05
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1.37002120000E-05 1.44026410000E-05 1.51410840000E-05 1.59173890000E-05
1.67334950000E-05 1.75914450000E-05 1.84933840000E-05 1.94415670000E-05
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1.01234820000E-04 1.06425440000E-04 1.11882200000E-04 1.17618770000E-04
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3.36139700000E-04 3.53376130000E-04 3.71496520000E-04 3.90546210000E-04
4.10572880000E-04 4.31626640000E-04 4.53760200000E-04 4.77028940000E-04
5.01491110000E-04 5.27207940000E-04 5.54243810000E-04 5.82666390000E-04
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5.53757370000E-03 5.82203500000E-03 6.12113540000E-03 6.43563090000E-03
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1.01047430000E-02 1.06245030000E-02 1.11710720000E-02 1.17458400000E-02
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1.50965470000E-02 1.58739980000E-02 1.66916200000E-02 1.75514970000E-02
1.84558220000E-02 1.94069000000E-02 2.04071570000E-02 2.14591440000E-02
2.25655440000E-02 2.37291760000E-02 2.49530080000E-02 2.62401550000E-02
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3.37463220000E-02 3.54882890000E-02 3.73202890000E-02 3.92469330000E-02
4.12730590000E-02 4.34037380000E-02 4.56442810000E-02 4.80002480000E-02
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1.93415330000E-11 1.01302890000E-11 5.21829130000E-12 2.64257200000E-12
1.31501070000E-12 6.42751160000E-13 3.08439410000E-13 1.45247130000E-13
6.70885120000E-14 3.03793580000E-14 1.34797060000E-14
</PP_PSWFC>
<PP_RHOATOM>
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8.29023713546E-08 8.71529676591E-08 9.16215065447E-08 9.63191601842E-08
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4.85961989349E-03 5.22994598895E-03 5.63263623073E-03 6.07085272007E-03
6.54809198021E-03 7.06822148026E-03 7.63552183827E-03 8.25473161734E-03
8.93110025755E-03 9.67044322575E-03 1.04792075613E-02 1.13645406197E-02
1.23343702837E-02 1.33974913756E-02 1.45636625941E-02 1.58437136848E-02
1.72496651358E-02 1.87948595555E-02 2.04941060873E-02 2.23638418504E-02
2.44223076821E-02 2.66897405077E-02 2.91885862155E-02 3.19437294696E-02
3.49827387282E-02 3.83361457460E-02 4.20377375816E-02 4.61248449322E-02
5.06386982499E-02 5.56247550974E-02 6.11330790353E-02 6.72186703971E-02
7.39418818448E-02 8.13687509615E-02 8.95713737220E-02 9.86282030421E-02
1.08624331067E-01 1.19651729937E-01 1.31809307043E-01 1.45203001714E-01
1.59945550727E-01 1.76156216002E-01 1.93960226610E-01 2.13487936246E-01
2.34873680852E-01 2.58254294379E-01 2.83767207995E-01 3.11548049634E-01
3.41727863753E-01 3.74429749556E-01 4.09764968888E-01 4.47828708912E-01
4.88695201116E-01 5.32412672527E-01 5.78997858742E-01 6.28430555358E-01
6.80648141533E-01 7.35540541496E-01 7.92945602988E-01 8.52645438304E-01
9.14363820542E-01 9.77765035375E-01 1.04245426873E+00 1.10798002508E+00
1.17383830195E+00 1.23947888917E+00 1.30431355390E+00 1.36772611076E+00
1.42908366320E+00 1.48774933844E+00 1.54309534707E+00 1.59451636640E+00
1.64144245552E+00 1.68335114630E+00 1.71977826915E+00 1.75032679233E+00
1.77467415974E+00 1.79257705225E+00 1.80387426661E+00 1.80848754596E+00
1.80642021411E+00 1.79775417080E+00 1.78264577959E+00 1.76131997244E+00
1.73406396575E+00 1.70122005100E+00 1.66317799553E+00 1.62036741973E+00
1.57324963909E+00 1.52231014955E+00 1.46805085985E+00 1.41098270247E+00
1.35161866032E+00 1.29046713466E+00 1.22802578658E+00 1.16477601723E+00
1.10117793565E+00 1.03766609613E+00 9.74645759111E-01 9.12489990616E-01
8.51537378857E-01 7.92090476975E-01 7.34414900323E-01 6.78739066643E-01
6.25254460192E-01 5.74116445534E-01 5.25445680079E-01 4.79329659784E-01
4.35824807773E-01 3.94958772738E-01 3.56732867490E-01 3.21124666515E-01
2.88090675842E-01 2.57569078237E-01 2.29482303797E-01 2.03739657116E-01
1.80239802677E-01 1.58873071747E-01 1.39523653428E-01 1.22071592303E-01
1.06394603600E-01 9.23697173770E-02 7.98746725580E-02 6.87892118302E-02
5.89961124946E-02 5.03821054095E-02 4.28385543161E-02 3.62620833301E-02
3.05549888781E-02 2.56255301852E-02 2.13881558631E-02 1.77635685525E-02
1.46787324971E-02 1.20667960690E-02 9.86694576891E-03 8.02420104906E-03
6.48916696713E-03 5.21774402254E-03 4.17081401293E-03 3.31390153063E-03
2.61682464386E-03 2.05333769487E-03 1.60077556029E-03 1.23970206519E-03
9.53569979124E-04 7.28394495230E-04 5.52444963598E-04 4.15956322780E-04
3.10863603533E-04 2.30558422176E-04 1.69670062796E-04 1.23869751783E-04
8.96978572944E-05 6.44131854576E-05 4.58628067488E-05 3.23709005455E-05
2.26448842907E-05 1.56970165064E-05 1.07796229023E-05 7.33220062225E-06
4.93868027793E-06 3.29329859308E-06 2.17364082405E-06 1.41960734920E-06
9.17173538900E-07 5.86010515577E-07 3.70152315431E-07 2.31057002880E-07
1.42546767838E-07 8.68931575221E-08 5.23201825350E-08 3.11079036664E-08
1.82578195566E-08 1.05744841057E-08 6.04162010427E-09 3.40392308423E-09
1.89052556977E-09 1.03467123901E-09 5.57796416152E-10 2.96097686370E-10
1.54706469600E-10 7.95279943828E-11 4.02058440895E-11 1.99816335008E-11
9.75788816220E-12 4.68025536271E-12 2.20380626804E-12 1.01827414674E-12
4.61463594204E-13 2.05014946925E-13 8.92502785130E-14 3.80570669856E-14
1.58913316061E-14 6.49946773805E-15 2.60740042836E-15 1.03084533573E-15
4.07120145099E-16 1.56973730355E-16 5.90528865361E-17 2.16617187479E-17
7.74289322406E-18 2.69517051949E-18 9.12953280198E-19 3.00738870230E-19
9.62722373209E-20 2.99272711938E-20 9.02742082866E-21 2.64033320961E-21
7.48189797580E-22 2.05245510447E-22 5.44611281833E-23 1.39663735504E-23
3.45850628223E-24 8.26258107363E-25 1.90269739282E-25 4.21934575465E-26
9.00173688475E-27 1.84581078498E-27 3.63404947693E-28
</PP_RHOATOM>
-------------- next part --------------
&control
calculation='scf'
restart_mode='from_scratch',
prefix='si'
pseudo_dir = './',
outdir='./tmp/'
/
&system
ibrav= 8, celldm(1)= 10.26,celldm(2)= 1, celldm(3)=1,
nat= 8, ntyp= 1,
ecutwfc = 15.0
/
&electrons
diagonalization='david',
conv_thr = 1.0d-10,
mixing_beta = 0.5,
startingwfc='random',
/
ATOMIC_SPECIES
Si 1. Si.pz-vbc.UPF
ATOMIC_POSITIONS (crystal)
Si 0.00000 0.00000 0.00000
Si 0.50000 0.50000 0.00000
Si 0.00000 0.50000 0.50000
Si 0.50000 0.00000 0.50000
Si 0.25000 0.25000 0.25000
Si 0.75000 0.75000 0.25000
Si 0.75000 0.25000 0.75000
Si 0.25000 0.75000 0.75000
K_POINTS (automatic)
4 4 4 1 1 1
-------------- next part --------------
&inputpw4gww
prefix='si'
num_nbndv(1)=16
num_nbnds=32
l_truncated_coulomb=.false.
numw_prod=100
pmat_cutoff=3d0
s_self_lanczos=1d-8
outdir='./tmp/'
/
-------------- next part --------------
&inputgww
ggwin%prefix='si'
ggwin%n=97,
ggwin%n_fit=120,
ggwin%max_i=32,
ggwin%i_min=1
ggwin%i_max=32
ggwin%l_truncated_coulomb=.false.
ggwin%grid_time=3
ggwin%grid_freq=5
ggwin%second_grid_i=1
ggwin%second_grid_n=10
ggwin%omega=20
ggwin%omega_fit=20
ggwin%n_grid_fit=240
ggwin%tau=9.8
ggwin%n_set_pola=16
ggwin%outdir='./tmp/'
/
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