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Testing of time-reversal in EPW 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12516 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sponce 2016-06-21 13:48:08 +00:00
parent 1534118512
commit 2730a1c043
19 changed files with 12327 additions and 7 deletions
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4
test-suite/epw_base/pp.py
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@ -2,8 +2,6 @@
# Post-processing script QE --> EPW
# 14/07/2015 - Samuel Ponce
#
import numpy as np
import os
# Enter the number of irr. q-points
@ -20,7 +18,7 @@ except ValueError:
os.system('mkdir save')
for iqpt in np.arange(1,nqpt+1):
for iqpt in range(nqpt+1):
label = str(iqpt)
os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label)

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test-suite/epw_trev/C.UPF Normal file
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test-suite/epw_trev/Si.pz-vbc.UPF Normal file
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@ -0,0 +1,895 @@
<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>
<PP_MESH>
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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>

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Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:43:12
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
./sic.save/
file C.UPF: wavefunction(s) 3d renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 559 559 187 8801 8801 1591
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
./Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for C read from file:
./C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
C 4.00 12.01078 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 27 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741
k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741
k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741
k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741
k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741
k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741
k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741
k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741
k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741
k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741
k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741
k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741
k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741
k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741
k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741
k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741
k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741
k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741
k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741
k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741
Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4)
NL pseudopotentials 0.14 Mb ( 1113, 8)
Each V/rho on FFT grid 0.41 Mb ( 27000)
Each G-vector array 0.07 Mb ( 8801)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.27 Mb ( 1113, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
The potential is recalculated from file :
./sic.save/charge-density.dat
Starting wfc are 13 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-12, avg # of iterations = 12.6
total cpu time spent up to now is 3.7 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev):
-5.9722 9.4063 9.4063 9.4063
k =-0.3333 0.3333-0.3333 ( 1089 PWs) bands (ev):
-3.8791 3.1948 8.5390 8.5390
k =-0.6667 0.6667-0.6667 ( 1089 PWs) bands (ev):
-3.8791 3.1948 8.5390 8.5390
k = 0.3333 0.3333 0.3333 ( 1089 PWs) bands (ev):
-3.8791 3.1948 8.5390 8.5390
k = 0.0000 0.6667 0.0000 ( 1082 PWs) bands (ev):
-3.1639 4.3869 6.7390 6.7390
k =-0.3333 1.0000-0.3333 ( 1113 PWs) bands (ev):
-1.2165 2.3102 3.6634 7.1810
k = 0.6667 0.6667 0.6667 ( 1089 PWs) bands (ev):
-3.8791 3.1948 8.5390 8.5390
k = 0.3333 1.0000 0.3333 ( 1113 PWs) bands (ev):
-1.2165 2.3102 3.6634 7.1810
k = 0.0000 1.3333 0.0000 ( 1082 PWs) bands (ev):
-3.1639 4.3869 6.7390 6.7390
k =-0.3333-0.3333 0.3333 ( 1089 PWs) bands (ev):
-3.8791 3.1948 8.5390 8.5390
k =-0.6667 0.0000 0.0000 ( 1082 PWs) bands (ev):
-3.1639 4.3869 6.7390 6.7390
k =-1.0000 0.3333-0.3333 ( 1113 PWs) bands (ev):
-1.2165 2.3102 3.6634 7.1810
k = 0.0000 0.0000 0.6667 ( 1082 PWs) bands (ev):
-3.1639 4.3869 6.7390 6.7390
k =-0.3333 0.3333 0.3333 ( 1089 PWs) bands (ev):
-3.8791 3.1948 8.5390 8.5390
k =-0.6667 0.6667-0.0000 ( 1113 PWs) bands (ev):
-1.2165 2.3102 3.6634 7.1810
k = 0.3333 0.3333 1.0000 ( 1113 PWs) bands (ev):
-1.2165 2.3102 3.6634 7.1810
k = 0.0000 0.6667 0.6667 ( 1113 PWs) bands (ev):
-1.2165 2.3102 3.6634 7.1810
k =-0.3333 1.0000 0.3333 ( 1113 PWs) bands (ev):
-1.2165 2.3102 3.6634 7.1810
k =-0.6667-0.6667 0.6667 ( 1089 PWs) bands (ev):
-3.8791 3.1948 8.5390 8.5390
k =-1.0000-0.3333 0.3333 ( 1113 PWs) bands (ev):
-1.2165 2.3102 3.6634 7.1810
k =-1.3333 0.0000 0.0000 ( 1082 PWs) bands (ev):
-3.1639 4.3869 6.7390 6.7390
k =-0.3333-0.3333 1.0000 ( 1113 PWs) bands (ev):
-1.2165 2.3102 3.6634 7.1810
k =-0.6667-0.0000 0.6667 ( 1113 PWs) bands (ev):
-1.2165 2.3102 3.6634 7.1810
k =-1.0000 0.3333 0.3333 ( 1113 PWs) bands (ev):
-1.2165 2.3102 3.6634 7.1810
k = 0.0000 0.0000 1.3333 ( 1082 PWs) bands (ev):
-3.1639 4.3869 6.7390 6.7390
k =-0.3333 0.3333 1.0000 ( 1113 PWs) bands (ev):
-1.2165 2.3102 3.6634 7.1810
k =-0.6667 0.6667 0.6667 ( 1089 PWs) bands (ev):
-3.8791 3.1948 8.5390 8.5390
the Fermi energy is 9.6354 ev
Writing output data file sic.save
init_run : 0.27s CPU 0.14s WALL ( 1 calls)
electrons : 6.95s CPU 3.49s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 6.95s CPU 3.49s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.01s WALL ( 27 calls)
cegterg : 5.45s CPU 2.74s WALL ( 27 calls)
Called by sum_band:
Called by *egterg:
h_psi : 6.46s CPU 3.24s WALL ( 395 calls)
g_psi : 0.06s CPU 0.03s WALL ( 341 calls)
cdiaghg : 0.02s CPU 0.02s WALL ( 368 calls)
Called by h_psi:
add_vuspsi : 0.04s CPU 0.02s WALL ( 395 calls)
General routines
calbec : 0.04s CPU 0.02s WALL ( 395 calls)
fft : 0.01s CPU 0.00s WALL ( 3 calls)
fftw : 5.94s CPU 2.96s WALL ( 3458 calls)
davcio : 0.00s CPU 0.00s WALL ( 27 calls)
Parallel routines
fft_scatter : 0.14s CPU 0.11s WALL ( 3461 calls)
PWSCF : 7.40s CPU 3.71s WALL
This run was terminated on: 12:43:16 21Jun2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:24: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file C.UPF: wavefunction(s) 3d renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 559 559 169 8801 8801 1471
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
./Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for C read from file:
./C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
C 4.00 12.01078 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 16 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741
k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222
k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222
k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222
k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111
k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222
k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.1111111
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778
k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222
k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222
k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111
Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4)
NL pseudopotentials 0.14 Mb ( 1113, 8)
Each V/rho on FFT grid 0.41 Mb ( 27000)
Each G-vector array 0.07 Mb ( 8801)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.27 Mb ( 1113, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 3.30 Mb ( 27000, 8)
Initial potential from superposition of free atoms
starting charge 7.99947, renormalised to 8.00000
Starting wfc are 13 randomized atomic wfcs
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 9.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -19.25222141 Ry
Harris-Foulkes estimate = -19.53809509 Ry
estimated scf accuracy < 0.42803172 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.35E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -19.36740874 Ry
Harris-Foulkes estimate = -19.45280451 Ry
estimated scf accuracy < 0.16176885 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.02E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
total energy = -19.39871428 Ry
Harris-Foulkes estimate = -19.39882329 Ry
estimated scf accuracy < 0.00078165 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.77E-06, avg # of iterations = 2.4
total cpu time spent up to now is 2.4 secs
total energy = -19.39891314 Ry
Harris-Foulkes estimate = -19.39893639 Ry
estimated scf accuracy < 0.00004784 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.98E-07, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
total energy = -19.39892200 Ry
Harris-Foulkes estimate = -19.39892202 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-09, avg # of iterations = 2.2
total cpu time spent up to now is 3.3 secs
total energy = -19.39892211 Ry
Harris-Foulkes estimate = -19.39892211 Ry
estimated scf accuracy < 5.3E-09 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.68E-11, avg # of iterations = 2.2
total cpu time spent up to now is 3.7 secs
total energy = -19.39892211 Ry
Harris-Foulkes estimate = -19.39892211 Ry
estimated scf accuracy < 5.8E-10 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.22E-12, avg # of iterations = 2.1
total cpu time spent up to now is 4.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev):
-6.0513 9.2489 9.2489 9.2489
k =-0.1667 0.1667-0.1667 ( 1092 PWs) bands (ev):
-5.5101 6.9101 8.9154 8.9154
k =-0.3333 0.3333-0.3333 ( 1089 PWs) bands (ev):
-3.9706 3.1077 8.3969 8.3969
k = 0.5000-0.5000 0.5000 ( 1104 PWs) bands (ev):
-2.4249 0.7032 8.1867 8.1867
k = 0.0000 0.3333 0.0000 ( 1094 PWs) bands (ev):
-5.3294 7.5099 8.1345 8.1345
k =-0.1667 0.5000-0.1667 ( 1089 PWs) bands (ev):
-4.1135 4.5224 7.4559 7.4964
k = 0.6667-0.3333 0.6667 ( 1095 PWs) bands (ev):
-2.2920 1.4868 6.4821 7.4856
k = 0.5000-0.1667 0.5000 ( 1095 PWs) bands (ev):
-2.8842 2.3484 6.0497 8.0871
k = 0.3333 0.0000 0.3333 ( 1089 PWs) bands (ev):
-4.6298 5.3983 6.8027 8.8651
k = 0.0000 0.6667 0.0000 ( 1082 PWs) bands (ev):
-3.2593 4.2706 6.6272 6.6272
k = 0.8333-0.1667 0.8333 ( 1100 PWs) bands (ev):
-1.6705 2.4506 4.8857 6.4564
k = 0.6667-0.0000 0.6667 ( 1113 PWs) bands (ev):
-1.3443 2.2370 3.5914 7.0624
k = 0.0000-1.0000 0.0000 ( 1106 PWs) bands (ev):
-0.9501 1.4669 6.0455 6.0455
k = 0.6667-0.3333 1.0000 ( 1094 PWs) bands (ev):
-2.6725 3.3576 5.1325 6.8174
k = 0.5000-0.1667 0.8333 ( 1098 PWs) bands (ev):
-1.3242 1.8821 4.5356 6.1101
k =-0.3333-1.0000 0.0000 ( 1098 PWs) bands (ev):
-0.7676 1.9789 4.7215 4.8414
the Fermi energy is 9.3777 ev
! total energy = -19.39892211 Ry
Harris-Foulkes estimate = -19.39892211 Ry
estimated scf accuracy < 4.1E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.26271911 Ry
hartree contribution = 2.32350095 Ry
xc contribution = -6.05805069 Ry
ewald contribution = -20.92722319 Ry
smearing contrib. (-TS) = 0.00013171 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -31.23
-0.00021230 -0.00000000 -0.00000000 -31.23 -0.00 -0.00
-0.00000000 -0.00021230 -0.00000000 -0.00 -31.23 -0.00
0.00000000 0.00000000 -0.00021230 0.00 0.00 -31.23
Writing output data file sic.save
init_run : 1.11s CPU 0.56s WALL ( 1 calls)
electrons : 7.16s CPU 3.60s WALL ( 1 calls)
forces : 0.08s CPU 0.04s WALL ( 1 calls)
stress : 0.24s CPU 0.12s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.84s CPU 0.42s WALL ( 1 calls)
potinit : 0.02s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 5.94s CPU 2.98s WALL ( 8 calls)
sum_band : 1.11s CPU 0.56s WALL ( 8 calls)
v_of_rho : 0.07s CPU 0.04s WALL ( 9 calls)
mix_rho : 0.04s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.24s CPU 0.12s WALL ( 304 calls)
cegterg : 5.74s CPU 2.88s WALL ( 128 calls)
Called by sum_band:
Called by *egterg:
h_psi : 6.26s CPU 3.14s WALL ( 417 calls)
g_psi : 0.05s CPU 0.02s WALL ( 273 calls)
cdiaghg : 0.02s CPU 0.01s WALL ( 401 calls)
Called by h_psi:
add_vuspsi : 0.04s CPU 0.02s WALL ( 417 calls)
General routines
calbec : 0.05s CPU 0.02s WALL ( 497 calls)
fft : 0.10s CPU 0.05s WALL ( 40 calls)
fftw : 6.60s CPU 3.29s WALL ( 3980 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
fft_scatter : 0.17s CPU 0.12s WALL ( 4020 calls)
PWSCF : 8.74s CPU 4.42s WALL
This run was terminated on: 12:24: 9 21Jun2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

299
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Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:43:11
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file C.UPF: wavefunction(s) 3d renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 559 559 163 8801 8801 1459
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
./Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for C read from file:
./C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
C 4.00 12.01078 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 4 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926
k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444
k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889
Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4)
NL pseudopotentials 0.14 Mb ( 1113, 8)
Each V/rho on FFT grid 0.41 Mb ( 27000)
Each G-vector array 0.07 Mb ( 8801)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.27 Mb ( 1113, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 3.30 Mb ( 27000, 8)
Initial potential from superposition of free atoms
starting charge 7.99947, renormalised to 8.00000
Starting wfc are 13 randomized atomic wfcs
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 8.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -19.20611598 Ry
Harris-Foulkes estimate = -19.51925456 Ry
estimated scf accuracy < 0.46816999 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.85E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -19.33140500 Ry
Harris-Foulkes estimate = -19.41760032 Ry
estimated scf accuracy < 0.16183944 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.02E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -19.36290762 Ry
Harris-Foulkes estimate = -19.36304741 Ry
estimated scf accuracy < 0.00095567 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -19.36305649 Ry
Harris-Foulkes estimate = -19.36307220 Ry
estimated scf accuracy < 0.00003278 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.10E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -19.36306433 Ry
Harris-Foulkes estimate = -19.36306439 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.73E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -19.36306442 Ry
Harris-Foulkes estimate = -19.36306442 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.48E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev):
-5.9722 9.4063 9.4063 9.4063
k =-0.3333 0.3333-0.3333 ( 1089 PWs) bands (ev):
-3.8791 3.1948 8.5390 8.5390
k = 0.0000 0.6667 0.0000 ( 1082 PWs) bands (ev):
-3.1639 4.3869 6.7390 6.7390
k = 0.6667-0.0000 0.6667 ( 1113 PWs) bands (ev):
-1.2164 2.3102 3.6634 7.1810
the Fermi energy is 9.6354 ev
! total energy = -19.36306442 Ry
Harris-Foulkes estimate = -19.36306442 Ry
estimated scf accuracy < 8.1E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.25043090 Ry
hartree contribution = 2.39227923 Ry
xc contribution = -6.07868020 Ry
ewald contribution = -20.92722319 Ry
smearing contrib. (-TS) = 0.00012885 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -17.44
-0.00011852 0.00000000 0.00000000 -17.44 0.00 0.00
0.00000000 -0.00011852 -0.00000000 0.00 -17.44 -0.00
0.00000000 -0.00000000 -0.00011852 0.00 -0.00 -17.44
Writing output data file sic.save
init_run : 0.47s CPU 0.24s WALL ( 1 calls)
electrons : 1.60s CPU 0.80s WALL ( 1 calls)
forces : 0.06s CPU 0.03s WALL ( 1 calls)
stress : 0.11s CPU 0.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.20s CPU 0.10s WALL ( 1 calls)
potinit : 0.02s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 1.23s CPU 0.61s WALL ( 7 calls)
sum_band : 0.28s CPU 0.14s WALL ( 7 calls)
v_of_rho : 0.07s CPU 0.03s WALL ( 8 calls)
mix_rho : 0.03s CPU 0.02s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.03s WALL ( 68 calls)
cegterg : 1.19s CPU 0.59s WALL ( 28 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.32s CPU 0.66s WALL ( 88 calls)
g_psi : 0.01s CPU 0.00s WALL ( 56 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 84 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.00s WALL ( 88 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 108 calls)
fft : 0.09s CPU 0.05s WALL ( 36 calls)
fftw : 1.38s CPU 0.69s WALL ( 864 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
fft_scatter : 0.06s CPU 0.03s WALL ( 900 calls)
PWSCF : 2.32s CPU 1.16s WALL
This run was terminated on: 12:43:12 21Jun2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

68
test-suite/epw_trev/epw.in Normal file
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--
&inputepw
prefix = 'sic'
amass(1) = 28.0855
amass(2) = 12.0107
outdir = './'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 4
nbndskip = 0
wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 12
dis_froz_max= 7
proj(1) = 'Si:sp3'
iverbosity = 0
elinterp = .true.
phinterp = .true.
tshuffle2 = .true.
tphases = .false.
elecselfen = .true.
phonselfen = .true.
a2f = .true.
parallel_k = .true.
parallel_q = .false.
fsthick = 15 ! eV
eptemp = 2000 ! K
degaussw = 1.0 ! eV
dvscf_dir = './save'
filukk = './SiC.ukk'
nkf1 = 6
nkf2 = 6
nkf3 = 6
nqf1 = 6
nqf2 = 6
nqf3 = 6
nk1 = 3
nk2 = 3
nk3 = 3
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000 0.0740741
-0.333333333333 0.333333333333 -0.333333333333 0.5925926
0.000000000000 0.666666666667 0.000000000000 0.4444444
0.666666666667 0.000000000000 0.666666666667 0.8888889

58
test-suite/epw_trev/nscf_epw.in Normal file
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&control
calculation = 'nscf'
prefix = 'sic'
wf_collect = .false.
pseudo_dir = './'
outdir = './'
/
&system
ibrav = 2
celldm(1) = 8.237
nat = 2
ntyp = 2
ecutwfc = 60
occupations = 'smearing'
smearing = 'mp'
degauss = 0.02
nbnd = 4
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Si 28.0855 Si.pz-vbc.UPF
C 12.01078 C.UPF
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
C 0.25 0.25 0.25
K_POINTS crystal
27
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.037037037037
0.0000000000000000 0.0000000000000000 0.3333333333333333 0.037037037037
0.0000000000000000 0.0000000000000000 0.6666666666666667 0.037037037037
0.0000000000000000 0.3333333333333333 0.0000000000000000 0.037037037037
0.0000000000000000 0.3333333333333333 0.3333333333333333 0.037037037037
0.0000000000000000 0.3333333333333333 0.6666666666666667 0.037037037037
0.0000000000000000 0.6666666666666667 0.0000000000000000 0.037037037037
0.0000000000000000 0.6666666666666667 0.3333333333333333 0.037037037037
0.0000000000000000 0.6666666666666667 0.6666666666666667 0.037037037037
0.3333333333333333 0.0000000000000000 0.0000000000000000 0.037037037037
0.3333333333333333 0.0000000000000000 0.3333333333333333 0.037037037037
0.3333333333333333 0.0000000000000000 0.6666666666666667 0.037037037037
0.3333333333333333 0.3333333333333333 0.0000000000000000 0.037037037037
0.3333333333333333 0.3333333333333333 0.3333333333333333 0.037037037037
0.3333333333333333 0.3333333333333333 0.6666666666666667 0.037037037037
0.3333333333333333 0.6666666666666667 0.0000000000000000 0.037037037037
0.3333333333333333 0.6666666666666667 0.3333333333333333 0.037037037037
0.3333333333333333 0.6666666666666667 0.6666666666666667 0.037037037037
0.6666666666666667 0.0000000000000000 0.0000000000000000 0.037037037037
0.6666666666666667 0.0000000000000000 0.3333333333333333 0.037037037037
0.6666666666666667 0.0000000000000000 0.6666666666666667 0.037037037037
0.6666666666666667 0.3333333333333333 0.0000000000000000 0.037037037037
0.6666666666666667 0.3333333333333333 0.3333333333333333 0.037037037037
0.6666666666666667 0.3333333333333333 0.6666666666666667 0.037037037037
0.6666666666666667 0.6666666666666667 0.0000000000000000 0.037037037037
0.6666666666666667 0.6666666666666667 0.3333333333333333 0.037037037037
0.6666666666666667 0.6666666666666667 0.6666666666666667 0.037037037037

12
test-suite/epw_trev/ph.in Normal file
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--
&inputph
prefix = 'sic'
fildvscf = 'dvscf'
outdir = './'
ldisp = .true
fildyn = 'sic.dyn'
nq1=3,
nq2=3,
nq3=3,
tr2_ph = 1.0d-12
/

2
test-suite/epw_trev/pp.in Normal file
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sic
4

31
test-suite/epw_trev/pp.py Normal file
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#
# Post-processing script QE --> EPW
# 14/07/2015 - Samuel Ponce
#
import os
# Enter the number of irr. q-points
user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
prefix = str(user_input)
# Enter the number of irr. q-points
user_input = raw_input('Enter the number of irreducible q-points\n')
nqpt = user_input
try:
nqpt = int(user_input)
except ValueError:
raise Exception('The value you enter is not an integer!')
os.system('mkdir save')
for iqpt in range(nqpt+1):
label = str(iqpt)
os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label)
if (iqpt == 1):
os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
os.system('cp -r _ph0/'+prefix+'.phsave save/')
else:
os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )

34
test-suite/epw_trev/scf.in Normal file
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&control
calculation = 'scf'
prefix = 'sic'
restart_mode = 'from_scratch'
wf_collect = .false.
pseudo_dir = './'
outdir = './'
tprnfor = .true.
tstress = .true.
/
&system
ibrav = 2
celldm(1) = 8.237
nat = 2
ntyp = 2
ecutwfc = 60
occupations = 'smearing'
smearing = 'mp'
degauss = 0.02
nbnd = 4
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Si 28.0855 Si.pz-vbc.UPF
C 12.01078 C.UPF
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
C 0.25 0.25 0.25
K_POINTS automatic
6 6 6 0 0 0

34
test-suite/epw_trev/scf_epw.in Normal file
View File

@ -0,0 +1,34 @@
&control
calculation = 'scf'
prefix = 'sic'
restart_mode = 'from_scratch'
wf_collect = .false.
pseudo_dir = './'
outdir = './'
tprnfor = .true.
tstress = .true.
/
&system
ibrav = 2
celldm(1) = 8.237
nat = 2
ntyp = 2
ecutwfc = 60
occupations = 'smearing'
smearing = 'mp'
degauss = 0.02
nbnd = 4
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Si 28.0855 Si.pz-vbc.UPF
C 12.01078 C.UPF
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
C 0.25 0.25 0.25
K_POINTS automatic
3 3 3 0 0 0

41
test-suite/extract-epw.x
View File

@ -33,6 +33,14 @@ rsig=`grep "Re\[Sigma\]=" $fname | awk '{print $7}'`
isig=`grep "Im\[Sigma\]=" $fname | awk '{print $10}'`
z1=`grep " Z=" $fname | awk '{print $13}'`
lam=`grep "lam= " $fname | awk '{print $15}'`
lambda=`grep " lambda(" $fname | awk '{print $4}'`
gamma=`grep " gamma=" $fname | awk '{print $6}'`
omega=`grep " omega=" $fname | awk '{print $9}'`
lam_tot=`grep " lambda :" $fname | awk '{print $3}'`
lam_tr=`grep " lambda_tr :" $fname | awk '{print $3}'`
logavg=`grep " logavg =" $fname | awk '{print $3}'`
l_a2F=`grep "l_a2F =" $fname | awk '{print $6}'`
if test "$q1" != ""; then
echo q1
@ -69,7 +77,40 @@ if test "$lam" != ""; then
for x in $lam; do echo $x; done
fi
if test "$lamda" != ""; then
echo lamda
for x in $lamda; do echo $x; done
fi
if test "$gamma" != ""; then
echo gamma
for x in $gamma; do echo $x; done
fi
if test "$omega" != ""; then
echo omega
for x in $omega; do echo $x; done
fi
if test "$lam_tot" != ""; then
echo lam_tot
echo $lam_tot
fi
if test "$lam_tr" != ""; then
echo lam_tr
echo $lam_tr
fi
if test "$logavg" != ""; then
echo logavg
echo $logavg
fi
if test "$l_a2F" != ""; then
echo l_a2F
echo $l_a2F
fi
if test "$e1" != ""; then
echo e1

4
test-suite/jobconfig
View File

@ -34,6 +34,10 @@ inputs_args = ('lsda.in', ''), ('lsda-2.in', ''), ('lsda-cg.in', ''), ('lsda-mix
program = EPW
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw.in', '3')
[epw_trev/]
program = EPW
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw.in', '3')
[pw_*/]
program = PW

6
test-suite/run-epw.sh
View File

@ -22,18 +22,18 @@ fi
echo $0" "$@
if [[ "$1" == "1" ]]
then
echo "do pw"
echo "Running PW ..."
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x < $2 > $3 2> $4
echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x < $2 > $3 2> $4"
elif [[ "$1" == "2" ]]
then
echo "do ph"
echo "Running PH ..."
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x < $2 > $3 2> $4
echo "gather results in save"
python pp.py < pp.in
elif [[ "$1" == "3" ]]
then
echo "do epw"
echo "Running EPW ..."
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/epw.x < $2 > $3 2> $4
fi

9
test-suite/userconfig.tmp
View File

@ -46,7 +46,14 @@ tolerance = ( (1.0e-6, None, 'e1'),
(1.0e-5, None, 'rsig'),
(1.0e-5, None, 'isig'),
(1.0e-5, None, 'z1'),
(1.0e-5, None, 'lam'))
(1.0e-5, None, 'lam'),
(1.0e-5, None, 'lambda'),
(1.0e-5, None, 'gamma'),
(1.0e-5, None, 'omega'),
(1.0e-5, None, 'lam_tot'),
(1.0e-5, None, 'lam_tr'),
(1.0e-5, None, 'logavg'),
(1.0e-5, None, 'l_a2F'))
skip_program = grep